Publications
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2020
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arXiv
Experimental demonstration of a quantum generative adversarial network for continuous distributions
Abhinav Anand, Jonathan Romero, Matthias Degroote, Alán Aspuru-Guzik
Quantum Computing
1
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Abhinav Anand, Jonathan Romero, Matthias Degroote, & Alán Aspuru-Guzik. (2020). Experimental demonstration of a quantum generative adversarial network for continuous distributions.

2020
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arXiv
Quantum Computation of Eigenvalues within Target Intervals
Phillip W. K. Jensen, Lasse Bjørn Kristensen, Jakob S. Kottmann, Alán Aspuru-Guzik
Quantum Computing
1
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Phillip W. K. Jensen, Lasse Bjørn Kristensen, Jakob S. Kottmann, & Alán Aspuru-Guzik. (2020). Quantum Computation of Eigenvalues within Target Intervals.

2020
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arXiv
Conceptual understanding through efficient inverse-design of quantum optical experiments
Mario Krenn, Jakob Kottmann, Nora Tischler, Alán Aspuru-Guzik
Quantum Computing
1
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Mario Krenn, , Jakob Kottmann, Nora Tischler, and Alán Aspuru-Guzik. "Conceptual understanding through efficient inverse-design of quantum optical experiments." (2020).

2020
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Chemical Society Reviews
QSAR without borders
Eugene N. Muratov, Jürgen Bajorath, Robert P. Sheridan, Igor V. Tetko, Dmitry Filimonov, Vladimir Poroikov, Tudor I. Oprea, Igor I. Baskin, Alexandre Varnek, Adrian Roitberg, Olexandr Isayev, Stefano Curtalolo, Denis Fourches, Yoram Cohen, Alán Aspuru-Guzik, David A. Winkler, Dimitris Agrafiotis, Artem Cherkasov and Alexander Tropsha
AI for discovery & Self-Driving Labs
1
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E. N. Muratov, J. Bajorath, R. P. Sheridan, I. V. Tetko, D. Filimonov, V. Poroikov, T. I. Oprea, I. I. Baskin, A. Varnek, A. Roitberg, O. Isayev, S. Curtalolo, D. Fourches, Y. Cohen, A. Aspuru-Guzik, D. A. Winkler, D. Agrafiotis, A. Cherkasov and A. Tropsha, QSAR without borders, Chemical Society Reviews, Advance Article (2020)

2020
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ACS Nano
From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning
Loïc M. Roch, Semion K. Saikin, Florian Häse, Pascal Friederich, Randall H. Goldsmith, Salvador León and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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L. M. Roch, S. K. Saikin, F. Häse, P. Friederich, R. H. Goldsmith, S. León and A. Aspuru-Guzik, From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning, ACS Nano, (2020), In Press

2020
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Machine Learning: Science and Technology
A machine learning workflow for molecular analysis: application to melting points
Ganesh Sivaraman, Nicholas Jackson, Benjamin Sanchez-Lengeling, Alvaro Vasquez-Mayagoitia, Alán Aspuru-Guzik, Venkatram Vishwanath and Juan de Pablo
AI for discovery & Self-Driving Labs
1
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G. Sivaraman, N. Jackson, B. Sanchez-Lengeling, A. Vasquez-Mayagoitia, A. Aspuru-Guzik, V. Vishwanath and J. de Pablo, A machine learning workflow for molecular analysis: application to melting points, Machine Learning: Science and Technology, (2020), In Press

2020
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PLoS ONE
ChemOS: An orchestration software to democratize autonomous discovery
Loïc M. Roch, Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars P. E. Yunker, Jason E. Hein and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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L. M. Roch, F. Häse, C. Kreisbeck, T. Tamayo-Mendoza, L. P. E. Yunker, J. E. Hein and A. Aspuru-Guzik, ChemOS: An orchestration software to democratize autonomous discovery, PLoS ONE 15, e0229862 (2020)

2020
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ChemRxiv
Autonomous Titration for Chemistry Classrooms: Preparing Students for Digitized Chemistry Laboratories
Florian Häse, Teresa Tamayo-Mendoza, Carmen Boixo, Jonathan Romero, Loic Roch and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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F. Häse, T. Tamayo-Mendoza, C. Boixo, J. Romero, L. Roch and A. Aspuru-Guzik, Autonomous Titration for Chemistry Classrooms: Preparing Students for Digitized Chemistry Laboratories, ChemRxiv: 12097908 (2020)

2020
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Chemical Science
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex
Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alán Aspuru-Guzik and David Balcells
AI for discovery & Self-Driving Labs
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P. Friederich, G. dos Passos Gomes, R. De Bin, A. Aspuru-Guzik and D. Balcells, Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex, Chemical Science, Advance Article, (2020), In Press

2020
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arXiv
Generative Adversarial Networks for Crystal Structure Prediction
Sungwon Kim, Juhwan Noh, Geun Ho Gu, Alán Aspuru-Guzik and Yousung Jung
AI for discovery & Self-Driving Labs
1
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S. Kim, J. Noh, G. Ho Gu, A. Aspuru-Guzik and Y. Jung, Generative Adversarial Networks for Crystal Structure Prediction, arXiv: 2004.01396 (2020)

2020
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Reviews of Modern Physics
Quantum computational chemistry
Sam McArdle, Suguru Endo, Alán Aspuru-Guzik, Simon C. Benjamin and Xiao Yuan
Quantum Computing
1
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S. McArdle, S. Endo, A. Aspuru-Guzik, S. C. Benjamin and X. Yuan, Quantum computational chemistry, Reviews of Modern Physics 92, 015003 (2020)

2020
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arXiv
Gryffin: An algorithm for Bayesian optimization for categorical variables informed by physical intuition with applications to chemistry
Florian Häse, Loïc M. Roch and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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F. Häse, L. M. Roch and A. Aspuru-Guzik, Gryffin: An algorithm for Bayesian optimization for categorical variables informed by physical intuition with applications to chemistry, arXiv: 2003.12127 (2020)

2020
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Advanced Materials
Beyond Ternary OPV: High‐Throughput Experimentation and Self‐Driving Laboratories Optimize Multicomponent Systems
Stefan Langner, Florian Häse, José Darío Perea, Tobias Stubhan, Jens Hauch, Loïc M. Roch, Thomas Heumueller, Alán Aspuru‐Guzik and Christoph J. Brabec
AI for discovery & Self-Driving Labs
1
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S. Langner, F. Häse, J. Darío Perea, T. Stubhan, J. Hauch, L. M. Roch, T. Heumueller, A. Aspuru‐Guzik and C. J. Brabec, Beyond Ternary OPV: High‐Throughput Experimentation and Self‐Driving Laboratories Optimize Multicomponent Systems, Advanced Materials 32, 1907801 (2020)

2020
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Journal of Chemical Education
Team-Based Learning for Scientific Computing and Automated Experimentation: Visualization of Colored Reactions
Santiago Vargas, Siavash Zamirpour, Shreya Menon, Arielle Rothman, Florian Häse, Teresa Tamayo-Mendoza, Jonathan Romero, Sukin Sim, Tim Menke and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. Vargas, S. Zamirpour, S. Menon, A. Rothman, F. Häse, T. Tamayo-Mendoza, J. Romero, S. Sim, T. Menke and A. Aspuru-Guzik, Team-Based Learning for Scientific Computing and Automated Experimentation: Visualization of Colored Reactions, Journal of Chemical Education 97, 689-694 (2020)

2020
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ACS Applied Energy Materials
Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process
Graziela C. Sedenho, Diana De Porcellinis, Yan Jing, Emily Kerr, Luis Martin Mejia-Mendoza, Álvaro Vazquez-Mayagoitia, Alán Aspuru-Guzik, Roy G. Gordon, Frank N. Crespilho and Michael J. Aziz
Biophysics, Molecular Computers & Other Topics
1
Citation
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G. C. Sedenho, D. De Porcellinis, Y. Jing, E. Kerr, L. M. Mejia-Mendoza, Á. Vazquez-Mayagoitia, A. Aspuru-Guzik, R. G. Gordon, F. N. Crespilho and M. J. Aziz, Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process, ACS Applied Energy Materials 3, 1933-1943 (2020)

2020
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npj Quantum Information
Resource-efficient digital quantum simulation of d-level systems for photonic, vibrational, and spin-s Hamiltonians
Nicolas Sawaya, Tim Menke, Thi Ha Kyaw, Sonika Johri, Alán Aspuru-Guzik and Gian Giacomo Guerreschi
Quantum Computing
1
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N. Sawaya, T. Menke, T. H. Kyaw, S. Johri, A. Aspuru-Guzik and G. Giacomo Guerreschi, Resource-efficient digital quantum simulation of d-level systems for photonic, vibrational, and spin-s Hamiltonians, npj Quantum Information, (2020), In Press

2019
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Chem
Generalized Kasha’s Model: T-Dependent Spectroscopy Reveals Short-Range Structures of 2D Excitonic Systems
Chern Chuang, Doran I. G. Bennett, Justin R. Caram, Alán Aspuru-Guzik, Moungi G. Bawendi, and Jianshu Cao
Electronic Structure Methods
1
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C. Chuang, D. I.G. Bennett, J. R. Caram, A. Aspuru-Guzik, M. G. Bawendi, and J. Cao, Generalized Kasha’s Model: T-Dependent Spectroscopy Reveals Short-Range Structures of 2D Excitonic Systems, Chem 5, 3135–3150, (2019)

2019
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arXiv
Automated discovery of superconducting circuits and its application to 4-local coupler design
Tim Menke, Florian Häse, Simon Gustavsson, Andrew J. Kerman, William D. Oliver and Alán Aspuru-Guzik
Quantum Computing
1
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2019
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ChemRxiv
Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex
Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alán Aspuru-Guzik and David Balcells
AI for discovery & Self-Driving Labs
1
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P. Friederich, G. dos Passos Gomes, R. De Bin, A. Aspuru-Guzik and D. Balcells, Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex, ChemRxiv: 10347566, (2019)

2019
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arXiv
Quantum Computing at the Frontiers of Biological Sciences
Prashant S. Emani, Jonathan Warrell, Alan Anticevic, Stefan Bekiranov, Michael Gandal, Michael J. McConnell, Guillermo Sapiro, Alán Aspuru-Guzik, Justin Baker, Matteo Bastiani, Patrick McClure, John Murray, Stamatios N Sotiropoulos, Jacob Taylor, Geetha Senthil, Thomas Lehner, Mark B. Gerstein and Aram W. Harrow
Quantum Computing
1
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P. S. Emani, J. Warrell, A. Anticevic, S. Bekiranov, M. Gandal, M. J. McConnell, G. Sapiro, A. Aspuru-Guzik, J. Baker, M. Bastiani, P. McClure, J. Murray, S. N Sotiropoulos, J. Taylor, G. Senthil, T. Lehner, M. B. Gerstein and A. W. Harrow, Quantum Computing at the Frontiers of Biological Sciences, arXiv: 1911.07127, (2019)

2019
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Chem
Ti Substitution Facilitating Oxygen Oxidation in Na2/3 Mg1/3 Ti1/6 Mn1/2 O2 Cathode
Chenglong Zhao, Zhenpeng Yao, Jianlin Wang, Yaxiang Lu, Xuedong Bai, Alán Aspuru-Guzik, Liquan Chen, and Yong-Sheng Hu
Energy & Functional Materials
1
Citation
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C. Zhao, Z. Yao, J. Wang, Y. Lu, X. Bai, A. Aspuru-Guzik, L. Chen and Y. Hu, Ti Substitution Facilitating Oxygen Oxidation in Na2/3 Mg1/3 Ti1/6 Mn1/2 O2 Cathode, Chem 5, 2913−2925, (2019)

2019
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Matter
Inverse Design of Solid-State Materials via a Continuous Representation
Juhwan Noh, Jaehoon Kim, Helge S. Stein, Benjamin Sanchez-Lengeling, John M. Gregoire, Alan Aspuru-Guzik, Yousung Jung
Energy & Functional Materials
1
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J. Noh, J. Kim, H. S. Stein, B. Sanchez-Lengeling, J. M. Gregoire, A. Aspuru-Guzik and Y. Jung, Inverse Design of Solid-State Materials via a Continuous Representation, Matter 1, 1−15, (2019)

2019
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Computational Discovery of Organic LED Materials
Rafael Gómez-Bombarelli, and Alan Aspuru-Guzik
Energy & Functional Materials
1
Citation
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R. Gómez-Bombarelli, and A. Aspuru-Guzik, Computational Discovery of Organic LED Materials. In Computational Materials Discovery, edited by Artem Oganov, Gabriele Saleh, and Alexander Kvashnin. Ch. 13, Royal Chemistry Society, 423,(2018)

2019
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arXiv
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules
Benjamin Sanchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Richard C. Gerkin, Alán Aspuru-Guzik and Alexander B. Wiltschko
AI for discovery & Self-Driving Labs
1
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B. Sanchez-Lengeling, J. N. Wei, B. K. Lee, R. C. Gerkin, A. Aspuru-Guzik and A. B. Wiltschko, Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules, arXiv: 1910.10685, (2019)

2019
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Advanced Quantum Technologies
Expressibility and Entangling Capability of Parameterized Quantum Circuits for Hybrid Quantum‐Classical Algorithms
Sukin Sim, Peter D. Johnson, Alán Aspuru‐Guzik
Quantum Computing
1
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S. Sim, P. D. Johnson and A. Aspuru‐Guzik, Expressibility and Entangling Capability of Parameterized Quantum Circuits for Hybrid Quantum‐Classical Algorithms, Advanced Quantum Technologies, 1900070, (2019)

2019
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ACS Catalysis
Oscillatory Active-Site Motions Correlate with Kinetic Isotope Effects in Formate Dehydrogenase
Philip Pagano, Qi Guo, Chethya Ranasinghe, Evan Schroeder, Kevin Robben, Florian Häse, Hepeng Ye, Kyle Wickersham, Alán Aspuru-Guzik, Dan T. Major, Lokesh Gakhar, Amnon Kohen, Christopher M. Cheatum
Electronic Structure Methods
1
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Pagano, Philip, Qi, Guo, Chethya, Ranasinghe, Evan, Schroeder, Kevin, Robben, Florian, Häse, Hepeng, Ye, Kyle, Wickersham, Alán, Aspuru-Guzik, Dan T., Major, Lokesh, Gakhar, Amnon, Kohen, and Christopher M., Cheatum. "Oscillatory Active-Site Motions Correlate with Kinetic Isotope Effects in Formate Dehydrogenase".ACS Catalysis 9, no.12 (2019): 11199-11206.

2019
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ICLR
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space
AkshatKumar Nigam, Pascal Friederich, Mario Krenn and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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A. Nigam, P. Friederich, M. Krenn and A. Aspuru-Guzik, Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space, ICLR Conference, (2020)

2019
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The Journal of Chemical Physics
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
Collin F. Perkinson, Daniel P. Tabor, Markus Einzinger, Dennis Sheberla, Hendrik Utzat, Ting-An Lin, Daniel N. Congreve, Moungi G. Bawendi, Alán Aspuru-Guzik, and Marc A. Baldo
Energy & Functional Materials
1
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C. F. Perkinson, D. P. Tabor, M. Einzinger, D. Sheberla, H. Utzat, T. Lin, D. N. Congreve, M. G. Bawendi, A. Aspuru-Guzik, and M. A. Baldo, Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach, The Journal of Chemical Physics 151, 121102, (2019)

2019
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Nature Biotechnology
Deep learning enables rapid identification of potent DDR1 kinase inhibitors
Alex Zhavoronkov, Yan A. Ivanenkov, Alex Aliper, Mark S. Veselov, Vladimir A. Aladinskiy, Anastasiya V. Aladinskaya, Victor A. Terentiev, Daniil A. Polykovskiy, Maksim D. Kuznetsov, Arip Asadulaev, Yury Volkov, Artem Zholus, Rim R. Shayakhmetov, Alexander Zhebrak, Lidiya I. Minaeva, Bogdan A. Zagribelnyy, Lennart H. Lee, Richard Soll, David Madge, Li Xing, Tao Guo, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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A. Zhavoronkov, Y. A. Ivanenkov, A. Aliper, M. S. Veselov, V. A. Aladinskiy, A. V. Aladinskaya, V. A. Terentiev, D. A. Polykovskiy, M. D. Kuznetsov, A. Asadulaev, Y. Volkov, A. Zholus, R. R. Shayakhmetov, A. Zhebrak, L. I. Minaeva, B. A. Zagribelnyy, L. H. Lee, R. Soll, D. Madge, L. Xing, T. Guo and A. Aspuru-Guzik, Deep learning enables rapid identification of potent DDR1 kinase inhibitors, Nature Biotechnology 37, 1038−1040, (2019)

2019
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Chemical Reviews
Quantum Chemistry in the Age of Quantum Computing
Yudong Cao, Jonathan Romero, Jonathan P. Olson, Matthias Degroote, Peter D. Johnson, Mária Kieferová, Ian D. Kivlichan, Tim Menke, Borja Peropadre, Nicolas P. D. Sawaya, Sukin Sim, Libor Veis, Alán Aspuru-Guzik
Quantum Computing
1
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Y. Cao, J. Romero, J. P. Olson, M. Degroote, P. D. Johnson, M. Kieferová, I. D. Kivlichan, T. Menke, B. Peropadre, N. P. D. Sawaya, S. Sim, L. Veis and A. Aspuru-Guzik, Quantum Chemistry in the Age of Quantum Computing, Chemical Reviews 119, 10856−10915, (2019)

2019
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Quantum Science and Technology
Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer
Pierre-Luc Dallaire-Demers, Jonathan Romero, Libor Veis, Sukin Sim and Alán Aspuru-Guzik
Quantum Computing
1
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P. Dallaire-Demers, J. Romero, L. Veis, S. Sim, and A. Aspuru-Guzik, Low-depth circuit ansatz for preparing correlated fermionic states on a quantum computer, Quantum Science and Technology 4, 045005, (2019)

2019
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Advanced Functional Materials
Interface Molecular Engineering for Laminated Monolithic Perovskite/Silicon Tandem Solar Cells with 80.4% Fill Factor
César Omar Ramírez Quiroz, George D. Spyropoulos, Michael Salvador, Loïc M. Roch, Marvin Berlinghof, José Darío Perea, Karen Forberich, Laura‐Isabelle Dion‐Bertrand, Nadine J. Schrenker, Andrej Classen, Nicola Gasparini, Ganna Chistiakova, Mathias Mews, Lars Korte, Bernd Rech, Ning Li, Frank Hauke, Erdmann Spiecker, Tayebeh Ameri, Steve Albrecht, Gonzalo Abellán, Salvador León, Tobias Unruh, Andreas Hirsch, Alán Aspuru‐Guzik and Christoph J. Brabec
AI for discovery & Self-Driving Labs
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Citation
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C. O. R. Quiroz, G. D. Spyropoulos, M. Salvador, L. M. Roch, M. Berlinghof , J. D. Perea, K. Forberich, L. I. Dion-Bertrand, N. Schrenker, A. Classen, N. Gasparini, G. Chistiakova, M. Mews, L. Korte, B. Rech, N. Li, F. Hauke, E. Spiecker, T. Ameri, S. Albrecht, G. Abellán, S. León, T. Unruh, A. Hirsch, A. Aspuru-Guzik, and C. J. Brabec, Interface Molecular Engineering for Laminated Monolithic Perovskite/Silicon Tandem Solar Cells with 80.4% Fill Factor, Advanced Functional Materials 29, 1901476 (2019)

2019
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ACS Nano
In Situ Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes
Xiuzhen Wang, Zhenpeng Yao, Sooyeon Hwang, Ying Pan, Hui Dong, Maosen Fu, Na Li, Ke Sun, Hong Gan, Yan Yao, Alán Aspuru-Guzik, Qingyu Xu, and Dong Su
Energy & Functional Materials
1
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X. Wang, Z. Yao, S. Hwang, Y. Pan, H. Dong, M. Fu, N. Li, K. Sun, H. Gan, Y. Yao, A. Aspuru-Guzik, Q. Xu, and D. Su, In Situ Electron Microscopy Investigation of Sodiation of Titanium Disulfide Nanoflakes, ACS Nano 13, 9421−9430, (2019)

2019
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Chemical Science
Design rules for high mobility xanthene-based hole transport materials
Daniel P. Tabor, Valerie A. Chiykowski, Pascal Friederich, Yang Cao, David J. Dvorak, Curtis P. Berlinguette and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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D. P. Tabor, V. Chiykowski, P. Friederich, Y. Cao, D. Dvorak, C. P. Berlinguette and A. Aspuru Guzik, Design rules for high mobility xanthene-based hole transport materials, Chemical Science 10, 8360-8366 (2019)

2019
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arXiv
An Artificial Spiking Quantum Neuron
Lasse Bjørn Kristensen, Matthias Degroote, Peter Wittek, Alán Aspuru-Guzik and Nikolaj T. Zinner
Quantum Computing
1
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L. Bjørn Kristensen, M. Degroote, P. Wittek, A. Aspuru-Guzik and N. T. Zinner, An Artificial Spiking Quantum Neuron, arXiv: 1907.06269, (2019)

2019
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Science Advances
Self-driving laboratory for accelerated discovery of thin-film materials
Benjamin P. MacLeod, Fraser G. L. Parlane, Thomas D. Morrissey, Florian Häse, Loïc M. Roch, Kevan E. Dettelbach, Raphaell Moreira, Lars P. E. Yunker, Michael B. Rooney, Joseph R. Deeth, Veronica Lai, Gordon J. Ng, Henry Situ, Ray H. Zhang, Michael S. Elliott, Ted H. Haley, David J. Dvorak, Alán Aspuru-Guzik, Jason E. Hein and Curtis P. Berlinguette
AI for discovery & Self-Driving Labs
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Citation
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B. P. MacLeod, F. G. L. Parlane, T. D. Morrissey, F. Häse, L. M. Roch, K. E. Dettelbach, R. Moreira, L. P. E. Yunker, M. B. Rooney, J. R. Deeth, V. Lai, G. J. Ng, H. Situ, R. H. Zhang, M. S. Elliott, T. H. Haley, D. J. Dvorak, A. Aspuru-Guzik, J. E. Hein and C. P. Berlinguette, Self-driving laboratory for accelerated discovery of thin-film materials, Science Advances 6. 20(2020)

2019
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ACS Central Science
A mixed quantum chemistry/machine learning approach for the fast and accurate prediction of biochemical redox potentials and its large-scale application to 315,000 redox reactions
Adrian Jinich, Benjamin Sanchez-Lengeling, Haniu Ren, Rebecca Harman, and Alán Aspuru-Guzik
Energy & Functional Materials
1
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A. Jinich, B. Sanchez-Lengeling, H. Ren, R. Harman, and A. Aspuru-Guzik, A mixed quantum chemistry/machine learning approach for the fast and accurate prediction of biochemical redox potentials and its large-scale application to 315,000 redox reactions, ACS Central Science 5, 1199−1210, (2019)

2019
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Journal of Chemical Theory and Computation
Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry
Dmitrij Rappoport and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
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https://pubs.acs.org/doi/10.1021/acs.jctc.9b00126

D. Rappoport and A. Aspuru-Guzik, Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry, Journal of Chemical Theory and Computation 15, 4099-4112 (2019)

2019
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arXiv
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation
Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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M. Krenn, F. Häse, A. Nigam, P. Friederich and A. Aspuru-Guzik, Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation, arXiv: 1905.13741, (2019)

2019
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bioRxiv
A thermodynamic atlas of carbon redox chemical space
Adrian Jinich, Benjamin Sanchez-Lengeling, Haniu Ren, Joshua E. Goldford, Elad Noor, Jacob N. Sanders, Daniel Segrè and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
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A. Jinich, B. Sanchez-Lengeling, H. Ren, J. E. Goldford, E. Noor, J. N. Sanders, D. Segrè and A. Aspuru-Guzik, A thermodynamic atlas of carbon redox chemical space, bioRxiv: 245811, (2019)

2019
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Journal of Materials Chemistry A
Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries
Daniel P. Tabor, Rafael Gómez-Bombarelli, Liuchuan Tong, Roy G. Gordon, Michael J. Aziz and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
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D. Tabor, R. Gómez-Bombarelli, L. Tong, R. G. Gordon, M. J. Aziz and A. Aspuru-Guzik, Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries, Journal of Materials Chemistry A 7, 12833-12841 (2019)

2019
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ChemRxiv
A Molecular Computing Approach to Solving Optimization Problems via Programmable Microdroplet Arrays
Si Yue Guo, Pascal Friederich, Yudong Cao, Tony Wu, Christopher Forman, Douglas Mendoza, Matthias Degroote, Andrew Cavell, Veronica Krasecki, Riley Hickman, Abhishek Sharma, Leroy Cronin, Nathan Gianneschi, Randall Goldsmith and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. Y. Guo, P. Friederich, Y. Cao, T. Wu, C. Forman, D. Mendoza, M. Degroote, A. Cavell, V. Krasecki, R. Hickman, A. Sharma, L. Cronin, N. Gianneschi, R. Goldsmith and A. Aspuru-Guzik, A Molecular Computing Approach to Solving Optimization Problems via Programmable Microdroplet Arrays, ChemRxiv: 10250897, (2019)

2019
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Journal of the American Chemical Society
Extending the Lifetime of Organic Flow Batteries via Redox State Management
Marc-Antoni Goulet, Liuchuan Tong, Daniel A. Pollack, Daniel P. Tabor, Susan A. Odom, Alán Aspuru-Guzik, Eugene E. Kwan, Roy G. Gordon and Michael J. Aziz
Biophysics, Molecular Computers & Other Topics
1
Citation
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M. Goulet, L. Tong, D. A. Pollack, D. P. Tabor, S. A. Odom, A. Aspuru-Guzik, E. E. Kwan, R. G. Gordon and M. J. Aziz, Extending the Lifetime of Organic Flow Batteries via Redox State Management, Extending the Lifetime of Organic Flow Batteries via Redox State Management, Journal of the American Chemical Society 141, 8014-8019 (2019)

2019
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Nature Chemistry
Charting a course for chemistry
Alán Aspuru-Guzik, Mu-Hyun Baik, Shankar Balasubramanian, Rahul Banerjee, Suzanne Bart, Nadine Borduas-Dedekind, Sukbok Chang, Peng Chen, Clemence Corminboeuf, François-Xavier Coudert, Leroy Cronin, Cathleen Crudden, Tanja Cuk, Abigail G. Doyle, Chunhai Fan, Xinliang Feng, Danna Freedman, Shuhei Furukawa, Suhrit Ghosh, Frank Glorius, Malika Jeffries-EL, Nathalie Katsonis, Ang Li, Sara Snogerup Linse, Silvia Marchesan, Nuno Maulide, Anat Milo, Alison R. H. Narayan, Panče Naumov, Cristina Nevado, Tebello Nyokong, Rosa Palacin, Marc Reid, Carol Robinson, Gregory Robinson, Richmond Sarpong, Corinna Schindler, Gabriela S. Schlau-Cohen, Timothy W. Schmidt, Roberta Sessoli, Yang Shao-Horn, Hanadi Sleiman, John Sutherland, Annette Taylor, Akif Tezcan, Mariola Tortosa, Aron Walsh, Allan J. B. Watson, Bert M. Weckhuysen, Emily Weiss, Daniela Wilson, Vivian W.-W. Yam, Xueming Yang, Jackie Y. Ying, Tehshik Yoon, Shu-Li You, Aldo J. G. Zarbin and Hua Zhang
Biophysics, Molecular Computers & Other Topics
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A. Aspuru-Guzik, M. Baik, S. Balasubramanian, R. Banerjee, S. Bart, N. Borduas-Dedekind, S. Chang, P. Chen, C. Corminboeuf, F. Coudert, L. Cronin, C. Crudden, T. Cuk, A. G. Doyle, C. Fan, X. Feng, D. Freedman, S. Furukawa, S. Ghosh, F. Glorius, M. Jeffries-EL, N. Katsonis, A. Li, S. S. Linse, S. Marchesan, N. Maulide, A. Milo, A. R. H. Narayan, P. Naumov, C. Nevado, T. Nyokong, R. Palacin, M. Reid, C. Robinson, G. Robinson, R. Sarpong, C. Schindler, G. S. Schlau-Cohen, T. W. Schmidt, R. Sessoli, Y. Shao-Horn, H. Sleiman, J. Sutherland, A. Taylor, A. Tezcan, M. Tortosa, A. Walsh, A. J. B. Watson, B. M. Weckhuysen, E. Weiss, D. Wilson, V. W.-W. Yam, X. Yang, J. Y. Ying, T. Yoon, S. You, A. J. G. Zarbin and H. Zhang, Charting a course for chemistry, Nature Chemistry 11, 286–294 (2019)

2019
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Trends in Chemistry
Next-Generation Experimentation with Self-Driving Laboratories
Florian Häse, Loïc M. Roch and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
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F. Häse, L. M. Roch and A. Aspuru-Guzik, Next-Generation Experimentation with Self-Driving Laboratories, Trends in Chemistry 1, 282-291 (2019)

2019
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arXiv
Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization
Ian D. Kivlichan, Craig Gidney, Dominic W. Berry, Nathan Wiebe, Jarrod McClean, Wei Sun, Zhang Jiang, Nicholas Rubin, Austin Fowler, Alán Aspuru-Guzik, Hartmut Neven and Ryan Babbush
Quantum Computing
1
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I. D. Kivlichan, C. Gidney, D. W. Berry, N. Wiebe, J. McClean, W. Sun, Z. Jiang, N. Rubin, A. Fowler, A. Aspuru-Guzik, H. Neven and R. Babbush, Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization, arXiv: 1902.10673, (2019)

2019
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Advanced Energy Materials
Discovery of Calcium‐Metal Alloy Anodes for Reversible Ca‐Ion Batteries
Zhenpeng Yao, Vinay I. Hegde, Alán Aspuru‐Guzik and Chris Wolverton
Biophysics, Molecular Computers & Other Topics
1
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Z. Yao,  V. I. Hegde, A. Aspuru‐Guzik and C. Wolverton, Discovery of Calcium‐Metal Alloy Anodes for Reversible Ca‐Ion Batteries, Advanced Energy Materials 9, 1802994 (2019)

2019
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Quantum Science and Technology
Molecular Realization of a Quantum NAND Tree
Phillip W K Jensen, Chengjun Jin, Pierre-Luc Dallaire-Demers, Alán Aspuru-Guzik, and Gemma C Solomon
Quantum Computing
1
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P. W.K. Jensen, C. Jin, P. Dallaire-Demers, A. Aspuru-Guzik, and G. C. Solomon, Molecular Realization of a Quantum NAND Tree, Quantum Science Technology 4, 015013, (2018)

2019
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arXiv
Variational quantum generators: Generative adversarial quantum machine learning for continuous distributions
Jonathan Romero and Alán Aspuru-Guzik
Quantum Computing
1
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J. Romero and A. Aspuru-Guzik, Variational quantum generators: Generative adversarial quantum machine learning for continuous distributions, arXiv: 1901.00848, (2019)

2019
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Lecture Notes in Computer Science
Variational Quantum Factoring
E. R. Anschuetz, J. P. Olson, A. Aspuru-Guzik and Y. Cao
Quantum Computing
1
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E. R. Anschuetz, J. P. Olson, A. Aspuru-Guzik and Y. Cao, Variational Quantum Factoring, Lecture Notes in Computer Science Ch. 7, 11413 (2019)

2018
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Chemical Science
How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry
Florian Häse, Ignacio Fdez. Galván, Alán Aspuru-Guzik, Roland Lindh and Morgane Vacher
AI for discovery & Self-Driving Labs
1
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F. Häse, I. Fdez. Galván, A. Aspuru-Guzik, R. Lindh and M. Vacher, How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry, Chemical Science 10, 2298-2307 (2019)

2018
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PLoS One
qTorch: The Quantum Tensor Contraction Handler
E. Schuyler Fried, Nicolas P. D. Sawaya , Yudong Cao, Ian D. Kivlichan, Jhonathan Romero, and Alán Aspuru-Guzik
Quantum Computing
1
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E. S. Fried, N. P. D. Sawaya, Y. Cao, I. D. Kivlichan, J. Romero, and A. Aspuru-Guzik, qTorch: The Quantum Tensor Contraction Handler, PLoS One 13, e0208510, (2018)

2018
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arXiv
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Daniil Polykovskiy, Alexander Zhebrak, Benjamin Sanchez-Lengeling, Sergey Golovanov, Oktai Tatanov, Stanislav Belyaev, Rauf Kurbanov, Aleksey Artamonov, Vladimir Aladinskiy, Mark Veselov, Artur Kadurin, Simon Johansson, Hongming Chen, Sergey Nikolenko, Alán Aspuru-Guzik and Alex Zhavoronkov
AI for discovery & Self-Driving Labs
1
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D. Polykovskiy, A. Zhebrak, B. Sanchez-Lengeling, S. Golovanov, O. Tatanov, S. Belyaev, R. Kurbanov, A. Artamonov, V. Aladinskiy, M. Veselov, A. Kadurin, S. Johansson, H. Chen, S. Nikolenko, A. Aspuru-Guzik and A. Zhavoronkov, Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models, arXiv: 1811.12823, (2018)

2018
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Expert Opinion on Drug Discovery
Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery
Semion K. Saikin, Christoph Kreisbeck, Dennis Sheberla, Jill S. Becker and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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S. K. Saikin, C. Kreisbeck, D. Sheberla, J. S. Becker and A. Aspuru-Guzik, Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery, Expert Opinion on Drug Discovery 14, 1–4 (2019)

2018
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Journal of the American Chemical Society
Mapping Forbidden Emission to Structure in Self-Assembled Organic Nanoparticles
Daniel A. Hinton, James D. Ng, Jian Sun, Stephen Lee, Semion K. Saikin, Jenna Logsdon, David S. White, Angela N. Marquard, Andrew C. Cavell, Veronica K. Krasecki, Kassandra A. Knapper, Katherine M. Lupo, Michael R. Wasielewski, Alán Aspuru-Guzik, Julie S. Biteen, Padma Gopalan, Randall H. Goldsmith
Energy & Functional Materials
1
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D. Hinton, J. Ng, J. Sun, S. Lee, S. Saikin, J. Logsdon, D. White, A. Marquard, A. Cavell, K. Knapper, K. Lupo, M. Wasielewski, A. Aspuru-Guzik, J. Biteen, P. Gopalan, and R. Goldsmith, Mapping Forbidden Emission to Structure in Self-Assembled Organic Nanoparticles, Journal of the American Chemical Society 140, 15827–15841, (2018)

2018
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PLoS Computational Biology
Quantum chemistry reveals thermodynamic principles of redox biochemistry
Adrian Jinich,Avi Flamholz,Haniu Ren,Sung-Jin Kim,Benjamin Sanchez-Lengeling,Charles A. R. Cotton,Elad Noor,Alán Aspuru-Guzik, and Arren Bar-Even
Biophysics, Molecular Computers & Other Topics
1
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A. Jinich, A. Flamholz, H. Ren, S. Kim, B. Sanchez-Lengeling, C. A. R. Cotton, E. Noor, A. Aspuru-Guzik, and A. Bar-Even, Quantum chemistry reveals thermodynamic principles of redox biochemistry, PLoS Computational Biology 14, e1006471, (2018)

2018
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arXiv
A framework for algorithm deployment on cloud-based quantum computers
Sukin Sim, Yudong Cao, Jonathan Romero, Peter D. Johnson and Alán Aspuru-Guzik
Quantum Computing
1
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S. Sim, Y. Cao, J. Romero, P. D. Johnson and A. Aspuru-Guzik, A framework for algorithm deployment on cloud-based quantum computers, arXiv: 1810.10576, (2018)

2018
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Journal of Physics D: Applied Physics
The 2019 materials by design roadmap
Kirstin Alberi, Marco Buongiorno Nardelli, Andriy Zakutayev, Lubos Mitas, Stefano Curtarolo, Anubhav Jain, Marco Fornari, Nicola Marzari, Ichiro Takeuchi, Martin L Green, Mercouri Kanatzidis, Mike F Toney, Sergiy Butenko, Bryce Meredig, Stephan Lany, Ursula Kattner, Albert Davydov, Eric S Toberer, Vladan Stevanovic, Aron Walsh, Nam-Gyu Park, Alán Aspuru-Guzik, Daniel P Tabor, Jenny Nelson, James Murphy, Anant Setlur, John Gregoire, Hong Li, Ruijuan Xiao, Alfred Ludwig, Lane W Martin, Andrew M Rappe, Su-Huai Wei and John Perkins
Biophysics, Molecular Computers & Other Topics
1
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K. Alberi, M. B. Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. L Green, M. Kanatzidis, M. F Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E. S Toberer, V. Stevanovic, A. Walsh, N. Park, A. Aspuru-Guzik, D. P Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L. W Martin, A. M Rappe, S. Wei and J. Perkins, The 2019 materials by design roadmap, Journal of Physics D: Applied Physics 52, 013001 (2019)

2018
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Chemical Science
Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories
Florian Häse, Loïc M. Roch, and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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F. Häse, L. Roch, and A. Aspuru-Guzik, Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories, Chemical Science 9, 7642–7655, (2018)

2018
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Quantum Science and Technology
Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz
Jonathan Romero, Ryan Babbush, Jarrod R McClean, Cornelius Hempel, Peter J Love, and Alán Aspuru-Guzik
Quantum Computing
1
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J. Romero, R. Babbush, J. R. McClean, C. Hempel, P. Love, and A. Aspuru-Guzik, Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz, Quantum Science and Technology 4, 014008, (2018)

2018
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Physical Review E
Origin of the 1/fα-Spectral-Noise in Chaotic and Regular Quantum Systems
Leonardo A. Pachón, Armando Relaño, Borja Peropadre, and Alán Aspuru-Guzik
Electronic Structure Methods
1
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L. A. Pachon, A. Relaño, B. Peropadre, and A. Aspuru-Guzik, Origin of the 1/fα-Spectral-Noise in Chaotic and Regular Quantum Systems, Physical Review E 98, 042213, (2018)

2018
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Angewandte Chemie
Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials
Valerie A. Chiykowski , Yang Cao, Hairen Tan, Daniel P. Tabor, Edward H. Sargent, Alán Aspuru‐Guzik, Curtis P. Berlinguette
Energy & Functional Materials
1
Citation
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V. A. Chiykowski, Y. Cao, H. Tan, D. P. Tabor, E. H. Sargent, A. Aspuru-Guzik, and C. Berlinguette, Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials, Angewandte Chemie 130, 15755–15759, (2018)

2018
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Joule
Alkaline Quinone Flow Battery with Long Lifetime at pH 12
D. G. Kwabi, K. Lin, Y. Ji, E. F. Kerr, M. Goulet, D. D. Porcellinis, D. P. Tabor, D. A. Pollack, A. Aspuru-Guzik, R. G. Gordon, and M. J. Aziz
Energy & Functional Materials
1
Citation
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David G. Kwabi, Kaixiang Lin, Yunlong Ji, Emily F. Kerr, Marc-Antoni Goulet, Diana D. Porcellinis, Daniel P. Tabor, Daniel A. Pollack, Alan Aspuru-Guzik, Roy G. Gordon, and Michael J. Aziz, Alkaline Quinone Flow Battery with Long Lifetime at pH 12, Joule 2, 1894–1906, (2018)

2018
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Advanced Theory and Simulations
A Bayesian Approach to Predict Solubility Parameters
Benjamin Sanchez‐Lengeling, Loïc M. Roch, José Darío Perea, Stefan Langner, Christoph J. Brabec, Alán Aspuru‐Guzik
AI for discovery & Self-Driving Labs
1
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B. Sanchez-Lengeling, L. Roch, J. D. Perea, S. Langner, C. J. Brabec, and A. Aspuru-Guzik, A Bayesian Approach to Predict Solubility Parameters, Advanced Theory and Simulations 2, 1800069, (2018)

2018
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ACS Central Science
Phoenics: A Bayesian Optimizer for Chemistry
Florian Häse, Loic M. Roch, Christoph Kreisbeck, and Alan Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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F. Häse, L. M. Roch, C. Kreisbeck, and A. Aspuru-Guzik, Phoenics: A Bayesian Optimizer for Chemistry, ACS Central Science 4, 1134–1145, (2018)

2018
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Science
Inverse molecular design using machine learning: Generative models for matter engineering
Benjamin Sanchez-Lengeling, and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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B. Sanchez-Lengeling​​, and A. Aspuru-Guzik, Inverse molecular design using machine learning: Generative models for matter engineering, Science 361, 360, (2018)

2018
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Physical Review X
Quantum chemistry calculations on a trapped-ion quantum simulator
Cornelius Hempel, Christine Maier, Jonathan Romero, Jarrod McClean, Thomas Monz, Heng Shen, Petar Jurcevic, Ben P. Lanyon, Peter Love, Ryan Babbush, Alán Aspuru-Guzik, Rainer Blatt, and Christian F. Roos
Quantum Computing
1
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C. Hempel, C. Maier, J. Romero, J. McClean, T. Monz, H. Shen, P. Jurcevic, B. Lanyon, P. Love, R. Babbush, A. Aspuru-Guzik, R. Blatt, and C. Roos, Quantum chemistry calculations on a trapped-ion quantum simulator, Physical Review X 8, 031022, (2018)

2018
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Machine Learning and Big-Data in Computational Chemistry
Rafael Gómez-Bombarelli, and Alan Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
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R. Gómez-Bombarelli, and A. Aspuru-Guzik, Machine Learning and Big-Data in Computational Chemistr,. In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling, Springer, Cham. (2018)

2018
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Science Robotics
ChemOS: Orchestrating autonomous experimentation
Loïc M. Roch, Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars P. E. Yunker, Jason E. Hein and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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L. M. Roch, F. Häse, C. Kreisbeck, T. Tamayo-Mendoza, L. P. E. Yunker, J. E. Hein, and A. Aspuru-Guzik, ChemOS: Orchestrating autonomous experimentation, Science Robotics 3, aat5559, (2018)

2018
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Nano Letters
Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling
Nicolas P. D. Sawaya, Dmitrij Rappoport, Daniel P. Tabor, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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N. P. D. Sawaya, D. Rappoport, D. Tabor, and A. Aspuru-Guzik, Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling, Nano Letters. 12, 6410, (2018)

2018
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ACS Central Science
Automatic differentiation in quantum chemistry with an application to fully variational Hartree-Fock
Teresa Tamayo-Mendoza, Christoph Kreisbeck, Roland Lindh, and Alan Aspuru-Guzik
Electronic Structure Methods
1
Citation
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T. Tamayo-Mendoza, C. Kreisbeck, R. Lindh, and A. Aspuru-Guzik. Automatic differentiation in quantum chemistry with an application to fully variational Hartree-Fock. ACS Cent. Sci. 4 (2018) 559

2018
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Nature Materials
Accelerating the discovery of materials for clean energy in the era of smart automation
Daniel P. Tabor, Loïc M. Roch, Semion K. Saikin, Christoph Kreisbeck, Dennis Sheberla, Joseph H. Montoya, Shyam Dwaraknath, Muratahan Aykol, Carlos Ortiz, Hermann Tribukait, Carlos Amador-Bedolla, Christoph J. Brabec, Benji Maruyama, Kristin A. Persson, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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D. P. Tabor, L. M. Roch, S. K. Saikin, C. Kreisbeck, D. Sheberla, J. H. Montoya, S. Dwaraknath, M. Aykol, C. Ortiz, H. Tribukait, C. Amador-Bedolla, C. J. Brabec, B. Maruyama, K. A. Persson, and A. Aspuru-Guzik, Accelerating the discovery of materials for clean energy in the era of smart automation, Nature Materials 3, 5, (2018)

2018
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Physical Review Letters
Single-atom heat machines enabled by energy quantization
David Gelbwaser-Klimovsky, Alexei Bylinskii, Dorian Gangloff, Rajibul Islam, Alán Aspuru-Guzik, and Vladan Vuletic
Energy & Functional Materials
1
Citation
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D. Gelbwaser-Klimovsky, A. Bylinskii, D. Gangloff, R. Islam, A. Aspuru-Guzik, and V. Vuletic, Single-atom heat machines enabled by energy quantization, Physical Review Letters 120, 170601, (2018)

2018
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The Journal of Physical Chemistry Letters
Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins
Doran I. G. Bennett, Pavel Malý, Christoph Kreisbeck, Rienk van Grondelle, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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D. I. G. Bennett, P. Malý, C. Kreisbeck, R. van Grondelle, and A. Aspuru-Guzik, Mechanistic Regimes of Vibronic Transport in a Heterodimer and the Design Principle of Incoherent Vibronic Transport in Phycobiliproteins, The Journal of Physical Chemistry Letters 9, 2665, (2018)

2018
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Journal of Chemical Information and Modelling
Reinforced Adversarial Neural Computer for De Novo Molecular Design
Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinsky, Benjamin Sánchez-Lengeling, Alan Aspuru-Guzik, and Alex Zhavoronkov
AI for discovery & Self-Driving Labs
1
Citation
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E. Putin, A. Asadulaev, Y. Ivanenkov, V. Aladinsky, B. Sánchez-Lengeling, A. Aspuru-Guzik, A. Zhavoronkov. Reinforced Adversarial Neural Computer for De Novo Molecular Design. Journal of Chemical Information and Modelling 58, 1194-1204, (2018)

2018
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Proceedings of the National Academy of Sciences
Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport
Samuel M. Blau, Doran I. G. Bennett, Christoph Kreisbeck, Gregory D. Scholes, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. M. Blau, D. I. G. Bennett, C. Kreisbeck, G. D. Scholes, and A. Aspuru-Guzik, Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport, Proceedings of the National Academy of Sciences 115, E3342–E3350, (2018)

2018
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Physical Review Letters
Quantum Simulation of Electronic Structure with Linear Depth and Connectivity
Ian D. Kivlichan, Jarrod McClean, Nathan Wiebe, Craig Gidney, Alán Aspuru-Guzik, Garnet Kin-Lic Chan, and Ryan Babbush
Quantum Computing
1
Citation
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I. D. Kivlichan, J. McClean, N. Wiebe, C. Gidney, A. Aspuru-Guzik, G. K. Chan, and R. Babbush, Quantum Simulation of Electronic Structure with Linear Depth and Connectivity, Physical Review Letters 120, 11501, (2018)

2018
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The Journal of Physical Chemistry Letters
Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors
Vikram Sundar, David Gelbwaser-Klimovsky, and Alan Aspuru-Guzik
Electronic Structure Methods
1
Citation
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V. Sundar, D. Gelbwaser-Klimovsky, and A. Aspuru-Guzik, Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors, The Journal of Physical Chemistry Letters 9, 1721, (2018)

2018
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ChemRxiv
ChemOS: An Orchestration Software to Democratize Autonomous Discovery
Loı̈c M. Roch, Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars P. E. Yunker, Jason E. Hein and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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L. M. Roch, F. Häse, C. Kreisbeck, T. Tamayo-Mendoza, L. P. E. Yunker, J. E. Hein and A. Aspuru-Guzik, ChemOS: An Orchestration Software to Democratize Autonomous Discovery, ChemRxiv: 5953606, (2018)

2018
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The Journal of Chemical Physics
Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA
Loni Kringle, Nicolas P. D. Sawaya, Julia Widom, Carson Adams, Michael G. Raymer, Alán Aspuru-Guzik, and Andrew H. Marcus
Biophysics, Molecular Computers & Other Topics
1
Citation
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L. Kringle, N. P. D. Sawaya, J. Widom, C. Adams, M. G. Raymer, A. Aspuru-Guzik, and A. H. Marcus, Temperature-dependent conformations of exciton-coupled Cy3 dimers in double-stranded DNA, The Journal of Chemical Physics 148, 085101, (2018)

2018
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Physics
Viewpoint: Quantum Computer Simulates Excited States of Molecule
Sukin Sim, Jonathan Romero, Peter D. Johnson, and Alán Aspuru-Guizik
Quantum Computing
1
Citation
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S. Sim, J. Romero, P. D. Johnson, and A. Aspuru-Guizik, Viewpoint: Quantum Computer Simulates Excited States of Molecule, Physics 11, 14, (2018)

2018
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ACS Central Science
The Matter Simulation (R)evolution
Alán Aspuru-Guzik, Roland Lindh, and Markus Reiher
AI for discovery & Self-Driving Labs
1
Citation
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A. Aspuru-Guzik, R. Lindh, and M. Reiher, The Matter Simulation (R)evolution, ACS Central Science, 4, 144, (2018)

2018
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ACS Central Science
Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer N. Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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R. Gómez-Bombarelli, J. N. Wei, D. Duvenaud, J. Miguel Hernández-Lobato, B. Sánchez-Lengeling, D. Sheberla, J. Aguilera-Iparraguirre, T. D. Hirzel, R. P. Adams, A. Aspuru-Guzik, Automatic chemical design using a data-driven continuous representation of molecules, ACS Central Science 4, 268, (2018)

2018
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Journal of Materials Chemistry C
The Oxidation of Rubrene Revisited: Unexpected Intramolecular Rearrangement
Jack T. Ly, Steven A. Lopez, Janice B. Lin, Jae Joon Kim, Hyunbok Lee, Edmund K. Burnett, Lei Zhang, Alán Aspuru-Guzik, K. N. Houk, and Alejandro L. Briseno
Electronic Structure Methods
1
Citation
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J. Ly, S. Lopez, J. Lin, L. Zhang, A. Aspuru-Guzik, K. Houk, and A. Briseno, The Oxidation of Rubrene Revisited: Unexpected Intramolecular Rearrangement, Journal of Materials Chemistry C, 6, 3757, (2018)

2018
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Oscillatory Active-site Motions Correlate with Kinetic Isotope Effects in Enzymes
P. Pagano, Qi Guo, F. Häse, H. Ye, K. Wickersham, A. Aspuru-Guzik, D. T. Major, L. Gakhar, A. Kohen, and C. M. Cheatum
Biophysics, Molecular Computers & Other Topics
1
Citation
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P. Pagano, Qi Guo, F. Häse, H. Ye, K. Wickersham, A. Aspuru-Guzik, D. T. Major, L. Gakhar, A. Kohen, and C. M. Cheatum, Oscillatory Active-site Motions Correlate with Kinetic Isotope Effects in Enzymes, Submitted, (2018)

2017
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Quantum Science and Technology
Exponentially more precise quantum simulation of fermions in the configuration interaction representation
Ryan Babbush, Dominic W Berry, Yuval R Sanders, Ian D Kivlichan, Artur Scherer, Annie Y Wei, Peter J Love and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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R. Babbush, D. W Berry, Y. R Sanders, I. D Kivlichan, A. Scherer, A. Y Wei, P. J Love and A. Aspuru-Guzik, Exponentially more precise quantum simulation of fermions in the configuration interaction representation, Quantum Science and Technology 3, 015006 (2017)

2017
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Nature
Use machine learning to find energy materials
Phil De Luna, Jennifer Wei, Yoshua Bengio, Alán Aspuru-Guzik and Edward Sargent
AI for discovery & Self-Driving Labs
1
Citation
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P. De Luna, J. Wei, Y. Bengio, A. Aspuru-Guzik and E. Sargent, Use machine learning to find energy materials, Nature 552, 23 (2017)

2017
|
Advanced Energy Materials
Alkaline benzoquinone aqueous flow battery for large-scale storage of electrical energy
Zhengjin Yang, Liuchuan Tong, Daniel P. Tabor, Eugene S. Beh, Marc-Antoni Goulet, Diana De Porcellinis, Alán Aspuru-Guzik, Roy G. Gordon, and Michael J. Aziz
Energy & Functional Materials
1
Citation
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Z. Yang, L. Tong, D. P. Tabor, E. S. Beh, M. Goulet, D. De Porcellinis, A. Aspuru-Guzik, R. G. Gordon, and M. J. Aziz, Alkaline benzoquinone aqueous flow battery for large-scale storage of electrical energy, Advanced Energy Materials 8, 1870034, (2018)

2017
|
arXiv
Quantum Neuron: an elementary building block for machine learning on quantum computers
Yudong Cao, Gian Giacomo Guerreschi and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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Y. Cao, G. G. Guerreschi and A. Aspuru-Guzik, Quantum Neuron: an elementary building block for machine learning on quantum computers, arXiv: 1711.11240, (2017)

2017
|
Physical Chemistry Chemical Physics
UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation
Liuchuan Tong, Qing Chen, Andrew A. Wong, Rafael Gómez-Bombarelli, Alán Aspuru-Guzik, Roy G. Gordon and Michael J. Aziz
Biophysics, Molecular Computers & Other Topics
1
Citation
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L. Tong, Q. Chen, A. A. Wong, R. Gómez-Bombarelli, A. Aspuru-Guzik, R. G. Gordon and M. J. Aziz, UV-Vis spectrophotometry of quinone flow battery electrolyte for in situ monitoring and improved electrochemical modeling of potential and quinhydrone formation, Physical Chemistry Chemical Physics 19, 31684-31691 (2017)

2017
|
Nature Materials
Programmed coherent coupling in a DNA-based excitonic circuit
Étienne Boulais, Nicolas P.D. Sawaya, Rémi Veneziano, Alessio Andreoni, Su Lin, Neal Woodbury, Hao Yan, Alán Aspuru-Guzik, and Mark Bathe
Energy & Functional Materials
1
Citation
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E. Boulais, N. P.D. Sawaya, R. Veneziano, A. Andreoni, S. Lin, N. Woodbury, H. Yan, A. Aspuru-Guzik, and M. Bathe, Programmed coherent coupling in a DNA-based excitonic circuit, Nature Materials 17, 159, (2018)

2017
|
arXiv
QVECTOR: an algorithm for device-tailored quantum error correction
Peter D. Johnson, Jonathan Romero, Jonathan Olson, Yudong Cao and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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P. D. Johnson, J. Romero, J. Olson, Y. Cao and A. Aspuru-Guzik, QVECTOR: an algorithm for device-tailored quantum error correction, arXiv: 1711.02249, (2017)

2017
|
Joule
Design Principles and Top Non-Fullerene Acceptor Candidates for Organic Photovoltaics
Steven A. Lopez, Benjamin Sanchez-Lengeling, Julio de Goes Soares and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. A. Lopez, B. Sanchez-Lengeling, J. de Goes Soares and A. Aspuru-Guzik, Design Principles and Top Non-Fullerene Acceptor Candidates for Organic Photovoltaics, Joule 1, 857-870 (2017)

2017
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The Journal of Physical Chemistry C
On the Long-Range Exciton Transport in Molecular Systems: The Application to H-Aggregated Heterotriangulene Chains
Semion K. Saikin, Mars A. Shakirov, Christoph Kreisbeck, Uri Peskin, Yurii N. Proshin and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. K. Saikin, M. A. Shakirov, C. Kreisbeck, U. Peskin, Y. N. Proshin and A. Aspuru-Guzik, On the Long-Range Exciton Transport in Molecular Systems: The Application to H-Aggregated Heterotriangulene Chains, The Journal of Physical Chemistry C 121, 24994-25002 (2017)

2017
|
Chemical Science
Machine learning for quantum dynamics: deep learning of excitation energy transfer properties
Florian Häse, Christoph Kreisbeck and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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F. Häse, C. Kreisbeck and A. Aspuru-Guzik, Machine learning for quantum dynamics: deep learning of excitation energy transfer properties, Chemical Science 8, 8419-8426 (2017)

2017
|
ACS Central Science
Absence of Selection for Quantum Coherence in the Fenna–Matthews–Olson Complex: A Combined Evolutionary and Excitonic Study
Stéphanie Valleau, Romain A. Studer, Florian Häse, Christoph Kreisbeck, Rafael G. Saer, Robert E. Blankenship, Eugene I. Shakhnovich and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. Valleau, R. A. Studer, F. Häse, C. Kreisbeck, R. G. Saer, R. E. Blankenship, E. I. Shakhnovich and A. Aspuru-Guzik, Absence of Selection for Quantum Coherence in the Fenna–Matthews–Olson Complex: A Combined Evolutionary and Excitonic Study, ACS Central Science 3, 1086-1095 (2017)

2017
|
Quantum Science and Technology
Quantum autoencoders for efficient compression of quantum data
Jonathan Romero, Jonathan P Olson and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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J. Romero, J. P Olson and A. Aspuru-Guzik, Quantum autoencoders for efficient compression of quantum data, Quantum Science and Technology 2, 045001 (2017)

2017
|
ChemRxiv
Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)
Benjamin Sanchez-Lengeling, Carlos Outeiral, Gabriel L. Guimaraes and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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B. Sanchez-Lengeling, C. Outeiral, G. L. Guimaraes and A. Aspuru-Guzik, Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC), ChemRxiv: 5309668, (2017)

2017
|
Small nano micro
A Nanophotonic Structure Containing Living Photosynthetic Bacteria
David Coles, Lucas C. Flatten, Thomas Sydney, Emily Hounslow, Semion K. Saikin, Alán Aspuru‐Guzik, Vlatko Vedral, Joseph Kuo‐Hsiang Tang, Robert A. Taylor, Jason M. Smith and David G. Lidzey
Biophysics, Molecular Computers & Other Topics
1
Citation
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D. Coles, L. C. Flatten, T. Sydney, E. Hounslow, S. K. Saikin, A. Aspuru‐Guzik, V. Vedral, J. Kuo‐Hsiang Tang, R. A. Taylor, J. M. Smith and D. G. Lidzey, A Nanophotonic Structure Containing Living Photosynthetic Bacteria, Small nano micro 13, 1701777 (2017)

2017
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The Journal of Physical Chemistry C
Introducing a New Potential Figure of Merit for Evaluating Microstructure Stability in Photovoltaic Polymer-Fullerene Blends
José Darío Perea, Stefan Langner, Michael Salvador, Benjamin Sanchez-Lengeling, Ning Li, Chaohong Zhang, Gabor Jarvas, Janos Kontos, Andras Dallos, Alán Aspuru-Guzik and Christoph J. Brabec
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. D. Perea, S. Langner, M. Salvador, B. Sanchez-Lengeling, N. Li, C. Zhang, G. Jarvas, J. Kontos, A. Dallos, A. Aspuru-Guzik and C. J. Brabec, Introducing a New Potential Figure of Merit for Evaluating Microstructure Stability in Photovoltaic Polymer-Fullerene Blends, The Journal of Physical Chemistry C 121, 18153-18161 (2017)

2017
|
Science
Taking six-dimensional spectra in finite time
Joseph Goodknight and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Goodknight and A. Aspuru-Guzik, Taking six-dimensional spectra in finite time, Science 356, 1333 (2017)

2017
|
Journal of Physics A: Mathematical and Theoretical
Bounding the costs of quantum simulation of many-body physics in real space
Ian D Kivlichan, Nathan Wiebe, Ryan Babbush and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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I. D Kivlichan, N. Wiebe, R. Babbush and A. Aspuru-Guzik, Bounding the costs of quantum simulation of many-body physics in real space, Journal of Physics A: Mathematical and Theoretical 50, 305301 (2017)

2017
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arXiv
Quantum Information and Computation for Chemistry
Jonathan Olson, Yudong Cao, Jonathan Romero, Peter Johnson, Pierre-Luc Dallaire-Demers, Nicolas Sawaya, Prineha Narang, Ian Kivlichan, Michael Wasielewski and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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J. Olson, Y. Cao, J. Romero, P. Johnson, P. Dallaire-Demers, N. Sawaya, P. Narang, I. Kivlichan, M. Wasielewski and A. Aspuru-Guzik, Quantum Information and Computation for Chemistry, arXiv: 1706.05413, (2017)

2017
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arXiv
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models
Gabriel Lima Guimaraes, Benjamin Sanchez-Lengeling, Carlos Outeiral, Pedro Luis Cunha Farias and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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G. L. Guimaraes, B. Sanchez-Lengeling, C. Outeiral, P. L. C. Farias and A. Aspuru-Guzik, Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models, arXiv: 1705.10843, (2017)

2017
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Journal of the American Chemical Society
Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol)
Mostafa Baghbanzadeh, Carleen M. Bowers, Dmitrij Rappoport, Tomasz Żaba, Li Yuan, Kyungtae Kang, Kung-Ching Liao, Mathieu Gonidec, Philipp Rothemund, Piotr Cyganik, Alán Aspuru-Guzik and George M. Whitesides
Biophysics, Molecular Computers & Other Topics
1
Citation
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M. Baghbanzadeh, C. M. Bowers, D. Rappoport, T. Żaba, L. Yuan, K. Kang, K. Liao, M. Gonidec, P. Rothemund, P. Cyganik, A. Aspuru-Guzik and G. M. Whitesides, Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol), Journal of the American Chemical Society 139, 7624-7631 (2017)

2017
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ACS Central Science
Learning More, with Less
Benjamín Sánchez-Lengeling and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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B. Sánchez-Lengeling and A. Aspuru-Guzik, Learning More, with Less, ACS Central Science 3, 275-277 (2017)

2017
|
Physical Review A
Equivalence between spin Hamiltonians and boson sampling
Borja Peropadre, Alán Aspuru-Guzik and Juan José García-Ripoll
Electronic Structure Methods
1
Citation
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B. Peropadre, A. Aspuru-Guzik and J. José García-Ripoll, Equivalence between spin Hamiltonians and boson sampling, Physical Review A 95, 032327 (2017)

2017
|
Journal of Chemical Information and Modeling
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes
Sungjin Kim, Adrián Jinich and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. Kim, A. Jinich and A. Aspuru-Guzik, MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes, Journal of Chemical Information and Modeling 57, 657-668 (2017)

2017
|
ACS Central Science
Chiral Sugars Drive Enantioenrichment in Prebiotic Amino Acid Synthesis
Alexander J. Wagner, Dmitry Yu. Zubarev, Alán Aspuru-Guzik and Donna G. Blackmond
Biophysics, Molecular Computers & Other Topics
1
Citation
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A. J. Wagner, D. Yu. Zubarev, A. Aspuru-Guzik and D. G. Blackmond, Chiral Sugars Drive Enantioenrichment in Prebiotic Amino Acid Synthesis, ACS Central Science 3, 322-328 (2017)

2017
|
Quantum Information Processing
Emulation of complex open quantum systems using superconducting qubits
Sarah Mostame, Joonsuk Huh, Christoph Kreisbeck, Andrew J. Kerman, Takatoshi Fujita, Alexander Eisfeld and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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S. Mostame, J. Huh, C. Kreisbeck, A. J. Kerman, T. Fujita, A. Eisfeld and A. Aspuru-Guzik, Emulation of complex open quantum systems using superconducting qubits, Quantum Information Processing 16, 44 (2017)

2017
|
Nature
Using coherence to enhance function in chemical and biophysical systems
Gregory D. Scholes, Graham R. Fleming, Lin X. Chen, Alán Aspuru-Guzik, Andreas Buchleitner, David F. Coker, Gregory S. Engel, Rienk van Grondelle, Akihito Ishizaki, David M. Jonas, Jeff S. Lundeen, James K. McCusker, Shaul Mukamel, Jennifer P. Ogilvie, Alexandra Olaya-Castro, Mark A. Ratner, Frank C. Spano, K. Birgitta Whaley and Xiaoyang Zhu
Biophysics, Molecular Computers & Other Topics
1
Citation
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G. D. Scholes, G. R. Fleming, L. X. Chen, A. Aspuru-Guzik, A. Buchleitner, D. F. Coker, G. S. Engel, R. van Grondelle, A. Ishizaki, D. M. Jonas, J. S. Lundeen, J. K. McCusker, S. Mukamel, J. P. Ogilvie, A. Olaya-Castro, M. A. Ratner, F. C. Spano, K. B. Whaley and X. Zhu, Using coherence to enhance function in chemical and biophysical systems, Nature 543, 647–656 (2017)

2017
|
La Recherche
L’aube des robots chimistes autonomes
Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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A. Aspuru-Guzik, L’aube des robots chimistes autonomes, La Recherche 529, (2017).

2017
|
Proceedings of the 34th International Conference on Machine Learning
Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space
José Miguel Hernández-Lobato, James Requeima, Edward O. Pyzer-Knapp and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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J. M. Hernández-Lobato, J. Requeima, E. O. Pyzer-Knapp and A. Aspuru-Guzik, Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space, Proceedings of the 34th International Conference on Machine Learning, PMLR 70, 1470-1479 (2017)

2016
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Macromolecules
A Study of the Degree of Fluorination in Regioregular Poly(3-hexylthiophene)
J. Terence Blaskovits, Thomas Bura, Serge Beaupré, Steven A. Lopez, Carl Roy, Julio de Goes Soares, Adam Oh, Jesse Quinn, Yuning Li, Alán Aspuru-Guzik and Mario Leclerc
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. T. Blaskovits, T. Bura, S. Beaupré, S. A. Lopez, C. Roy, J. de Goes Soares, A. Oh, J. Quinn, Y. Li, A. Aspuru-Guzik and M. Leclerc, A Study of the Degree of Fluorination in Regioregular Poly(3-hexylthiophene), Macromolecules 50, 162-174 (2017)

2016
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Advanced Energy Materials
Anthraquinone Derivatives in Aqueous Flow Batteries
Michael R. Gerhardt, Liuchuan Tong, Rafael Gómez‐Bombarelli, Qing Chen, Michael P. Marshak, Cooper J. Galvin, Alán Aspuru‐Guzik, Roy G. Gordon and Michael J. Aziz
Biophysics, Molecular Computers & Other Topics
1
Citation
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M. R. Gerhardt, L. Tong, R. Gómez‐Bombarelli, Q. Chen, M. P. Marshak, C. J. Galvin, A. Aspuru‐Guzik, R. G. Gordon and M. J. Aziz, Anthraquinone Derivatives in Aqueous Flow Batteries, Advanced Energy Materials 7, 1601488 (2017)

2016
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ACS Energy Letters
Optical Spectra of p-Doped PEDOT Nanoaggregates Provide Insight into the Material Disorder
David Gelbwaser-Klimovsky, Semion K. Saikin, Randall H. Goldsmith and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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D. Gelbwaser-Klimovsky, S. K. Saikin, R. H. Goldsmith and A. Aspuru-Guzik, Optical Spectra of p-Doped PEDOT Nanoaggregates Provide Insight into the Material Disorder, ACS Energy Letters 1, 1100-1105 (2016)

2016
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Chemical Science
On thermodynamic inconsistencies in several photosynthetic and solar cell models and how to fix them
David Gelbwaser-Klimovsky and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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D. Gelbwaser-Klimovsky and  A. Aspuru-Guzik, On thermodynamic inconsistencies in several photosynthetic and solar cell models and how to fix them, Chemical Science 8, 1008-1014 (2017)

2016
|
ACS Central Science
Neural Networks for the Prediction of Organic Chemistry Reactions
Jennifer N. Wei, David Duvenaud and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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J. N. Wei, D. Duvenaud and A. Aspuru-Guzik, Neural Networks for the Prediction of Organic Chemistry Reactions, ACS Central Science 2, 725-732 (2016)

2016
|
Nature
Renewables need a grand-challenge strategy
Alan Bernstein, Edward H. Sargent, Alán Aspuru-Guzik, Richard Cogdell, Graham R. Fleming, Rienk Van Grondelle and Mario Molina
Biophysics, Molecular Computers & Other Topics
1
Citation
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A. Bernstein, E. H. Sargent, A. Aspuru-Guzik, R. Cogdell, G. R. Fleming, R. Van Grondelle and M. Molina, Renewables need a grand-challenge strategy, Nature 538, 30 (2016)

2016
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Physical Review Letters
Proposal for Microwave Boson Sampling
Borja Peropadre, Gian Giacomo Guerreschi, Joonsuk Huh and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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B. Peropadre, G. G. Guerreschi, J. Huh and A. Aspuru-Guzik, Proposal for Microwave Boson Sampling, Physical Review Letters 117, 140505 (2016)

2016
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ACS Applied Materials and Interfaces
Layer-by-Layer Assembled Films of Perylene Diimide- and Squaraine-Containing Metal–Organic Framework-like Materials: Solar Energy Capture and Directional Energy Transfer
Hea Jung Park, Monica C. So, David Gosztola, Gary P. Wiederrecht, Jonathan D. Emery, Alex B. F. Martinson, Süleyman Er, Christopher E. Wilmer, Nicolaas A. Vermeulen, Alán Aspuru-Guzik, J. Fraser Stoddart, Omar K. Farha and Joseph T. Hupp
Biophysics, Molecular Computers & Other Topics
1
Citation
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H. J. Park, M. C. So, D. Gosztola, G. P. Wiederrecht, J. D. Emery, A. B. F. Martinson, S. Er, C. E. Wilmer, N. A. Vermeulen, A. Aspuru-Guzik, J. F. Stoddart, O. K. Farha and J. T. Hupp, Layer-by-Layer Assembled Films of Perylene Diimide- and Squaraine-Containing Metal–Organic Framework-like Materials: Solar Energy Capture and Directional Energy Transfer, ACS Applied Materials and Interfaces 8, 24983-24988 (2016)

2016
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arXiv
Space-Filling Curves as a Novel Crystal Structure Representation for Machine Learning Models
Dipti Jasrasaria, Edward O. Pyzer-Knapp, Dmitrij Rappoport and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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D. Jasrasaria, E. O. Pyzer-Knapp, D. Rappoport and A. Aspuru-Guzik, Space-Filling Curves as a Novel Crystal Structure Representation for Machine Learning Models, arXiv: 1608.05747, (2016)

2016
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Physical Review A
Quantum simulation with a boson sampling circuit
Diego González Olivares, Borja Peropadre, Alán Aspuru-Guzik and Juan José García-Ripoll
Quantum Computing
1
Citation
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D. González Olivares, B. Peropadre, A. Aspuru-Guzik and J. J. García-Ripoll, Quantum simulation with a boson sampling circuit, Physical Review A 94, 022319 (2016)

2016
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Physical Review X
Scalable Quantum Simulation of Molecular Energies
P.J.J. O’Malley, R. Babbush, I.D. Kivlichan, J. Romero, J.R. McClean, R. Barends, J. Kelly, P. Roushan, A. Tranter, N. Ding, B. Campbell, Y. Chen, Z. Chen, B. Chiaro, A. Dunsworth, A.G. Fowler, E. Jeffrey, E. Lucero, A. Megrant, J.Y. Mutus, M. Neeley, C. Neill, C. Quintana, D. Sank, A. Vainsencher, J. Wenner, T.C. White, P.V. Coveney, P.J. Love, H. Neven, A. Aspuru-Guzik and J.M. Martinis
Quantum Computing
1
Citation
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P.J.J. O’Malley, R. Babbush, I.D. Kivlichan, J. Romero, J.R. McClean, R. Barends, J. Kelly, P. Roushan, A. Tranter, N. Ding, B. Campbell, Y. Chen, Z. Chen, B. Chiaro, A. Dunsworth, A.G. Fowler, E. Jeffrey, E. Lucero, A. Megrant, J.Y. Mutus, M. Neeley, C. Neill, C. Quintana, D. Sank, A. Vainsencher, J. Wenner, T.C. White, P.V. Coveney, P.J. Love, H. Neven, A. Aspuru-Guzik and J.M. Martinis, Scalable Quantum Simulation of Molecular Energies, Physical Review X 6, 031007 (2016)

2016
|
New Journal of Physics
Faster than classical quantum algorithm for dense formulas of exact satisfiability and occupation problems
Salvatore Mandrà, Gian Giacomo Guerreschi and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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S. Mandrà, G. G. Guerreschi and A. Aspuru-Guzik, Faster than classical quantum algorithm for dense formulas of exact satisfiability and occupation problems, New Journal of Physics 18, 073003 (2016)

2016
|
Journal of Chemical Theory and Computation
Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation
Nicolas P. D. Sawaya, Mikhail Smelyanskiy,Jarrod R. McClean and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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N. P. D. Sawaya, M.l Smelyanskiy,J. R. McClean and A. Aspuru-Guzik, Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation, Journal of Chemical Theory and Computation 12, 3097-3108 (2016)

2016
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arXiv
Calibration of the Many-Body Dispersion Range-Separation Parameter
Thomas Markovich, Martin A. Blood-Forsythe, Dmitrij Rappoport, Dasol Kim and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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T. Markovich, M. A. Blood-Forsythe, D. Rappoport, D. Kim and A. Aspuru-Guzik, Calibration of the Many-Body Dispersion Range-Separation Parameter, arXiv: 1605.04987 (2016)

2016
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International Journal of Quantum Chemistry
Benchmarking compressed sensing, super‐resolution, and filter diagonalization
Thomas Markovich, Samuel M. Blau, Jacob N. Sanders and Alán Aspuru‐Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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T. Markovich, S. M. Blau, J. N. Sanders and A. Aspuru‐Guzik, Benchmarking compressed sensing, super‐resolution, and filter diagonalization, International Journal of Quantum Chemistry 116, 1097-1106 (2016)

2016
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The Journal of Physical Chemistry C
Tunneling across SAMs Containing Oligophenyl Groups
Carleen M. Bowers, Dmitrij Rappoport, Mostafa Baghbanzadeh, Felice C. Simeone, Kung-Ching Liao, Sergey N. Semenov, Tomasz Żaba, Piotr Cyganik, Alán Aspuru-Guzik and George M. Whitesides
Biophysics, Molecular Computers & Other Topics
1
Citation
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C. M. Bowers, D. Rappoport, M. Baghbanzadeh, F. C. Simeone, K. Liao, S. N. Semenov, T. Żaba, P. Cyganik, A. Aspuru-Guzik and G. M. Whitesides, Tunneling across SAMs Containing Oligophenyl Groups, The Journal of Physical Chemistry C 120, 11331-11337 (2016)

2016
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In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed: edited by Ross C. Walker, and Andreas W. Goetz, John Wiley & Sons
GPU Acceleration of Second‐Order Møller–Plesset Perturbation Theory with Resolution of Identity
Roberto Olivares‐Amaya, Adrian Jinich, Mark A Watson and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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R. Olivares‐Amaya, A. Jinich, M. A Watson and A. Aspuru-Guzik, GPU Acceleration of Second‐Order Møller–Plesset Perturbation Theory with Resolution of Identity, In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed: edited by Ross C. Walker, and Andreas W. Goetz, John Wiley & Sons, 259-278 (2016)

2016
|
Chemical Science
Machine learning exciton dynamics
Florian Häse, Stéphanie Valleau, Edward Pyzer-Knappa and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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F. Häse, S. Valleau, E. Pyzer-Knappa and A. Aspuru-Guzik, Machine learning exciton dynamics, Chemical Science 7, 5139-5147 (2016)

2016
|
New Journal of Physics
Exponentially more precise quantum simulation of fermions in second quantization
Ryan Babbush, Dominic W Berry, Ian D Kivlichan, Annie Y Wei, Peter J Love and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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R. Babbush, D. W Berry, I. D Kivlichan, A. Y Wei, P. J Love and A. Aspuru-Guzik, Exponentially more precise quantum simulation of fermions in second quantization, New Journal of Physics 18, 033032 (2016)

2016
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Journal of Physical Chemistry Letters
Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization
Takatoshi Fujita, Sule Atahan-Evrenk, Nicolas P. D. Sawaya and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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T. Fujita, S. Atahan-Evrenk, N. P. D. Sawaya and A. Aspuru-Guzik, Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization, Journal of Physical Chemistry Letters 7, 1374-1380 (2016)

2016
|
Chemical Science
Efficiency of energy funneling in the photosystem II supercomplex of higher plants
Christoph Kreisbeck and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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C. Kreisbeck and A. Aspuru-Guzik, Efficiency of energy funneling in the photosystem II supercomplex of higher plants, Chemical Science 7, 4174-4183 (2016)

2016
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Materials Horizons
A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials
Edward O. Pyzer-Knapp, Gregor N. Simmb and Alán Aspuru Guzik
AI for discovery & Self-Driving Labs
1
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E. O. Pyzer-Knapp, G. N. Simmb and A. Aspuru Guzik, A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials, Materials Horizons 3, 226-233 (2016)

2016
|
New Journal of Physics
The theory of variational hybrid quantum-classical algorithms
Jarrod R McClean, Jonathan Romero, Ryan Babbush and Alán Aspuru-Guzik
Quantum Computing
1
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J. R McClean, J. Romero, R. Babbush and A. Aspuru-Guzik, The theory of variational hybrid quantum-classical algorithms, New Journal of Physics 18, 023023 (2016)

2016
|
arXiv
qHiPSTER: The Quantum High Performance Software Testing Environment
Mikhail Smelyanskiy, Nicolas P. D. Sawaya and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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M. Smelyanskiy, N. P. D. Sawaya and A. Aspuru-Guzik, qHiPSTER: The Quantum High Performance Software Testing Environment, arXiv: 1601.07195 (2016)

2016
|
In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed: edited by Ross C. Walker, and Andreas W. Goetz, John Wiley & Sons
Application of Graphics Processing Units to Accelerate Real‐Space Density Functional Theory and Time‐Dependent Density Functional Theory Calculations
Xavier Andrade and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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X. Andrade and A. Aspuru-Guzik, Application of Graphics Processing Units to Accelerate Real‐Space Density Functional Theory and Time‐Dependent Density Functional Theory Calculations, In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed: edited by Ross C. Walker, and Andreas W. Goetz, John Wiley & Sons, 211-238 (2016)

2016
|
Optics express
Efficient photon triplet generation in integrated nanophotonic waveguides
Michael G. Moebius, Felipe Herrera, Sarah Griesse-Nascimento, Orad Reshef, Christopher C. Evans, Gian Giacomo Guerreschi, Alán Aspuru-Guzik and Eric Mazur
Biophysics, Molecular Computers & Other Topics
1
Citation
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M. G. Moebius, F. Herrera, S. Griesse-Nascimento, O. Reshef, C. C. Evans, G. G. Guerreschi, A. Aspuru-Guzik and E. Mazur, Efficient photon triplet generation in integrated nanophotonic waveguides, Optics express 24, 9932-9954 (2016)

2016
|
Nature Energy
A redox-flow battery with an alloxazine-based organic electrolyte
Kaixiang Lin, Rafael Gómez-Bombarelli, Eugene S. Beh, Liuchuan Tong, Qing Chen, Alvaro Valle, Alán Aspuru-Guzik, Michael J. Aziz and Roy G. Gordon
Biophysics, Molecular Computers & Other Topics
1
Citation
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K. Lin, R. Gómez-Bombarelli, E. S. Beh, L. Tong, Q. Chen, A. Valle, A. Aspuru-Guzik, M. J. Aziz and R. G. Gordon, A redox-flow battery with an alloxazine-based organic electrolyte, Nature Energy 1, 16102 (2016)

2016
|
Theoretical Chemistry Accounts
Accelerating the computation of bath spectral densities with super-resolution
Thomas Markovich, Samuel M. Blau, John Parkhill, Christoph Kreisbeck, Jacob N. Sanders, Xavier Andrade and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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T. Markovich, S. M. Blau, J. Parkhill, C. Kreisbeck, J. N. Sanders, X. Andrade and A. Aspuru-Guzik, Accelerating the computation of bath spectral densities with super-resolution, Theoretical Chemistry Accounts 135, 215 (2016)

2016
|
Scientific Data
The Harvard organic photovoltaic dataset
Steven A. Lopez, Edward O. Pyzer-Knapp, Gregor N. Simm, Trevor Lutzow, Kewei Li, Laszlo R. Seress, Johannes Hachmann and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. A. Lopez, E. O. Pyzer-Knapp, G. N. Simm, T. Lutzow, K. Li, L. R. Seress, J. Hachmann and A. Aspuru-Guzik, The Harvard organic photovoltaic dataset, Scientific Data 3, 160086 (2016)

2016
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Nature Materials
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, David Duvenaud, Dougal Maclaurin, Martin A. Blood-Forsythe, Hyun Sik Chae, Markus Einzinger, Dong-Gwang Ha, Tony Wu, Georgios Markopoulos, Soonok Jeon, Hosuk Kang, Hiroshi Miyazaki, Masaki Numata, Sunghan Kim, Wenliang Huang, Seong Ik Hong, Marc Baldo, Ryan P. Adams and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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R.l Gómez-Bombarelli, J. Aguilera-Iparraguirre, T. D. Hirzel, D. Duvenaud, D. Maclaurin, M. A. Blood-Forsythe, H. S. Chae, M. Einzinger, D. Ha, T. Wu, G. Markopoulos, S. Jeon, H. Kang, H. Miyazaki, M. Numata, S. Kim, W. Huang, S. I. Hong, M. Baldo, R. P. Adams and A. Aspuru-Guzik, Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach, Nature Materials 15, 1120–1127 (2016)

2016
|
In Ultrafast Dynamics at the Nanoscale: Biomolecules and Supramolecular Assemblies: edited by Stefan Haacke, and Irene Burghardt, Pan Stanford
Ultrafast Spectroscopy: Quantum Information and Wave Packets
Joel Yuen-Zhou, Jacob J. Krich, Ivan Kassal, and Alán Aspuru-Guzik
Quantum Computing
1
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J. Yuen-Zhou, J. J. Krich, I. Kassal and A. Aspuru-Guzik, Ultrafast Spectroscopy: Quantum Information and Wave Packets, In Ultrafast Dynamics at the Nanoscale: Biomolecules and Supramolecular Assemblies: edited by Stefan Haacke, and Irene Burghardt, Pan Stanford, 437-465 (2016)

2016
|
SPIE Newsroom
Computers design next-generation OLED molecules
Rafael Gómez-Bombarelli and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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R. Gómez-Bombarelli and A. Aspuru-Guzik, Computers design next-generation OLED molecules, SPIE Newsroom, (2016)

2015
|
Physical Review A
Adiabatic quantum optimization in the presence of discrete noise: Reducing the problem dimensionality
Salvatore Mandrà, Gian Giacomo Guerreschi, and Alán Aspuru-Guzik
Quantum Computing
1
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S. Mandrà, G. G. Guerreschi, and A. Aspuru-Guzik, Adiabatic quantum optimization in the presence of discrete noise: Reducing the problem dimensionality, Physical Review A 92 , (2015)

2015
|
Physical Chemistry Chemical Physics
The role of interparticle interaction and environmental coupling in a two-particle open quantum system
Humberto G. Laguna, Robin P. Sagar, David G. Tempeld and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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H. G. Laguna, R. P. Sagar, D. G. Tempeld and A. Aspuru-Guzik, The role of interparticle interaction and environmental coupling in a two-particle open quantum system, Physical Chemistry Chemical Physics 18, 436-447 (2016)

2015
|
RSC Advances
Compact wavefunctions from compressed imaginary time evolution
Jarrod R. McClean and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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J. R. McClean and A. Aspuru-Guzik, Compact wavefunctions from compressed imaginary time evolution, RSC Advances 5, 102277-102283 (2015)

2015
|
Advanced Functional Materials
Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery
Edward O. Pyzer-Knapp, Kewei Li, and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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E. O. Pyzer-Knapp, K. Li, and A. Aspuru-Guzik, Learning from the Harvard Clean Energy Project: The Use of Neural Networks to Accelerate Materials Discovery, Advanced Functional Materials 25, 6495-6502 (2015)

2015
|
Chemical Science
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
Martin A. Blood-Forsythe, Thomas Markovich, Robert A. DiStasio, Jr., Roberto Car and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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M. A. Blood-Forsythe, T. Markovich, R. A. DiStasio, Jr., R. Car and A. Aspuru-Guzik, Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions, Chemical Science 7, 1712-1728 (2016)

2015
|
Angewandte Chemie International Edition
Charge Tunneling along Short Oligoglycine Chains
Mostafa Baghbanzadeh, Carleen M. Bowers, Dmitrij Rappoport, Tomasz Żaba, Mathieu Gonidec, Mohammad H. Al-Sayah, Piotr Cyganik, Alan Aspuru-Guzik, and George M. Whitesides
Energy & Functional Materials
1
Citation
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M. Baghbanzadeh, C. M. Bowers, D. Rappoport, T. Żaba, M. Gonidec, M. H. Al-Sayah, P. Cyganik, A. Aspuru-Guzik, and G. M. Whitesides, Charge Tunneling along Short Oligoglycine Chains, Angewandte Chemie International Edition 54, 14743–14747(2015)


2015
|
Nature Photonics
Boson sampling for molecular vibronic spectra
Joonsuk Huh, Gian Giacomo Guerreschi, Borja Peropadre, Jarrod R. McClean, and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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J. Huh, G. G. Guerreschi, B. Peropadre, J. R. McClean, and A. Aspuru-Guzik, Boson sampling for molecular vibronic spectra, Nature Photonics 9, 615-620(2015)

,

2015
|
Journal of Physical Chemistry Letters
Strongly Coupled Quantum Heat Machines
David Gelbwaser-Klimovsky and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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D. Gelbwaser-Klimovsky and A. Aspuru-Guzik, Strongly Coupled Quantum Heat Machines, Journal of Physical Chemistry Letters 6, 3477-3482 (2015)

2015
|
Journal of Physical Chemistry B
Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins
Suryanarayanan Chandrasekaran, Mortaza Aghtar, Stephanie Valleau, Alán Aspuru-Guzik, and Ulrich Kleinekathoefer
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. Chandrasekaran, M. Aghtar, S. Valleau, A. Aspuru-Guzik, and U. Kleinekathoefer, Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins, Journal of Physical Chemistry B 119, 9995-10004 (2015)

2015
|
Journal of Chemical Physics
Quantum process tomography by 2D fluorescence spectroscopy
Leonardo A. Pachon, Andrew H. Marcus, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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L. A. Pachon, A. H. Marcus, and A. Aspuru-Guzik, Quantum process tomography by 2D fluorescence spectroscopy, Journal of Chemical Physics 142, 212442(2015)

2015
|
ACS Nano
Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register
Ya Wang, Florian Dolde, Jacob Biamonte, Ryan Babbush, Ville Bergholm, Sen Yang, Ingmar Jakobi, Philipp Neumann, Alán Aspuru-Guzik, James D. Whitfield, and Jörg Wrachtrup
Quantum Computing
1
Citation
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Y. Wang, F. Dolde, J. Biamonte, R. Babbush, V. Bergholm, S. Yang, I. Jakobi, P. Neumann, A. Aspuru-Guzik, J. D. Whitfield, and J. Wrachtrup, Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register, ACS Nano 9, 7769-7774 (2015)

2015
|
Journal of Chemical Theory and Computation
Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs
Sergio Losilla, Mark A. Watson, Alán Aspuru-Guzik, and Dage Sundholm
Electronic Structure Methods
1
Citation
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S. Losilla, M. A. Watson, A. Aspuru-Guzik, and D. Sundholm, Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs, Journal of Chemical Theory and Computation 11, 2053-2062 (2015)

2015
|
ACS Central Science
Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations
Jacob N. Sanders, Xavier Andrade, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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J. N. Sanders, X. Andrade, and A. Aspuru-Guzik, Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations, ACS Central Science 1, 24-32 (2015)

2015
|
Annual Reviews of Materials Science
What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery
Edward O. Pyzer-Knapp, Changwon Suh, Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, and Alán Aspuru-Guzik
AI for discovery & Self-Driving Labs
1
Citation
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E. O. Pyzer-Knapp, C. Suh, R. Gómez-Bombarelli, J. Aguilera-Iparraguirre, and A. Aspuru-Guzik, What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery, Annual Reviews of Materials Science 45, 196-216 (2015)

2015
|
Physical Chemistry Chemical Physics
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Xavier Andrade, David Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques, and Angel Rubio
Electronic Structure Methods
1
Citation
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X. Andrade, D. Strubbe, U. De Giovannini, A. H. Larsen, M. J. T. Oliveira, J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, M. Verstraete, L. Stella, F. Nogueira, A. Aspuru-Guzik, A. Castro, M. A. L. Marques, and A. Rubio, Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems, Physical Chemistry Chemical Physics 17, 31371-31396 (2015)

2015
|
Nano Letters
Fast Delocalization Leads To Robust Long-Range Excitonic Transfer in a Large Quantum Chlorosome Model
Nicolas P.D. Sawaya, Joonsuk Huh, Semion K. Saikin, Takatoshi Fujita, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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N. P.D. Sawaya, J. Huh, S. K. Saikin, T. Fujita, and A. Aspuru-Guzik, Fast Delocalization Leads To Robust Long-Range Excitonic Transfer in a Large Quantum Chlorosome Model, Nano Letters 15, 1722-1729 (2015)

2015
|
Physical Review A
Chemical basis of Trotter-Suzuki errors in quantum chemistry simulation
Ryan Babbush, Jarrod McClean, Dave Wecker, Alán Aspuru-Guzik, and Nathan Wiebe
Electronic Structure Methods
1
Citation
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R. Babbush, J. McClean, D. Wecker, A. Aspuru-Guzik, and N. Wiebe, Chemical basis of Trotter-Suzuki errors in quantum chemistry simulation, Physical Review A 91, 022311 (2015)
.

2015
|
Journal of Chemical Theory and Computation
Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited
Kenta Hongo, Mark Watson, Toshiaki Iitaka, Alán Aspuru-Guzik, and Ryo Maezono
Electronic Structure Methods
1
Citation
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K. Hongo, M. Watson, T. Iitaka, A. Aspuru-Guzik, and R. Maezono, Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited, Journal of Chemical Theory and Computation 11, 907-917 (2015)

2015
|
European Physical Journal Special Topics
Bayesian network structure learning using quantum annealing
B. O'Gorman, A. Perdomo-Ortiz, R. Babbush, A. Aspuru-Guzik, and V. Smelyanskiy
AI for discovery & Self-Driving Labs
1
Citation
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Bryan O'Gorman, Alejandro Perdomo-Ortiz, Ryan Babbush, Alán Aspuru-Guzik, and Vadim Smelyanskiy, Bayesian network structure learning using quantum annealing, European Physical Journal Special Topics 224, 163-188 (2015)

2015
|
Scientific Reports
Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle
Dmitry Yu Zubarev, Dmitrij Rappoport, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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D. Y. Zubarev, D. Rappoport, and A. Aspuru-Guzik, Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle, Scientific Reports 5, 8009 (2015)

2015
|
Physical Review A
Clock quantum Monte Carlo technique: An imaginary-time method for real-time quantum dynamics
Jarrod R. McClean and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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J. R. McClean and A. Aspuru-Guzik, Clock quantum Monte Carlo technique: An imaginary-time method for real-time quantum dynamics, Physical Review A 91, 012311 (2015)

2015
|
Advances in Neural Information Processing Systems
Convolutional Networks on Graphs for Learning Molecular Fingerprints
David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre, Rafa Gómez-Bombarelli, Timothy Hirzel, Alán Aspuru-Guzik, and Ryan P. Adams
AI for discovery & Self-Driving Labs
1
Citation
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D. Duvenaud, D. Maclaurin, J. Aguilera-Iparraguirre, R. Gómez-Bombarelli, T. Hirzel, A. Aspuru-Guzik, and R. P. Adams, Convolutional Networks on Graphs for Learning Molecular Fingerprints, Advances in Neural Information Processing Systems 28, 2215-2223 (2015)

2014
|
Journal of Chemical Physics
Practical witness for electronic coherences
Allan Johnson, Joel Yuen-Zhou, Alán Aspuru-Guzik, and Jacob Krich
Biophysics, Molecular Computers & Other Topics
1
Citation
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A. Johnson, J. Yuen-Zhou, A. Aspuru-Guzik, and J. Krich, Practical witness for electronic coherences , Journal of Chemical Physics 141, 244109(2014)

2014
|
The New Journal of Physics
Linear-algebraic bath transformation for simulating complex open quantum systems
Joonsuk Huh, Sarah Mostame, Takatoshi Fujita, Man-Hong Yung, and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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J. Huh, S. Mostame, T. Fujita, M. Yung, and A. Aspuru-Guzik, Linear-algebraic bath transformation for simulating complex open quantum systems, The New Journal of Physics 16, 123008(2014)

2014
|
Organic Electronics
Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors
Eric Glowacki, Halime Coskun, Martin A. Blood-Forsythe, Uwe Monkowius, Lucia Leonat, Marek Grzybowski, Daniel Gryko, Matthew S. White, Alán Aspuru-Guzik, and Niyazi S Sariciftci
Energy & Functional Materials
1
Citation
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E. Glowacki, H. Coskun, M. A. Blood-Forsythe, U. Monkowius, L. Leonat, M. Grzybowski, D. Gryko, M. S. White, A. Aspuru-Guzik, and N. S. Sariciftci, Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors, Organic Electronics 15, 3521-3528 (2014)

2014
|
Nature Communications
Strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode
David Coles, Yanshen Yang, Yaya Wang, Richard Grant, Robert Taylor, Semion Saikin, Alán Aspuru-Guzik, David Lidzey, Joseph Tang, and Jason Smith
Biophysics, Molecular Computers & Other Topics
1
Citation
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D. Coles, Y. Yang, Y. Wang, R. Grant, R. Taylor, S. Saikin, A. Aspuru-Guzik, D. Lidzey, J. Tang, and J. Smith, Strong coupling between chlorosomes of photosynthetic bacteria and a confined optical cavity mode, Nature Communications 5 (2014)

2014
|
New Journal of Physics
The Kitaev–Feynman clock for open quantum systems
David Tempel and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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D. Tempel and A. Aspuru-Guzik, The Kitaev–Feynman clock for open quantum systems, New Journal of Physics 16, (2014)

2014
|
The Journal of Physical Chemistry Letters
Exploiting Locality in Quantum Computation for Quantum Chemistry
Jarrod R. McClean, Ryan Babbush, Peter J. Love, and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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J. R. McClean, R. Babbush, P. J. Love, and A. Aspuru-Guzik, Exploiting Locality in Quantum Computation for Quantum Chemistry, The Journal of Physical Chemistry Letters 5, 4368-4380(2014)

2014
|
Scientific Reports
Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions
Adrian Jinich, Dmitrij Rappoport, Ian Dunn, Benjamin Sanchez-Lengeling, Roberto Olivares-Amaya, Elad Noor, Arren Bar Even, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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A. Jinich, D. Rappoport, I. Dunn, B. Sanchez-Lengeling, R. Olivares-Amaya, E. Noor, A. Bar Even, and A. Aspuru-Guzik, Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions, Scientific Reports 4 (2014)

2014
|
Journal of American Chemical Society
Understanding Polymorphism in Organic Semiconductor Thin Films through Nanoconfinement
Ying Diao, Kristina M. Lenn, Wenya Lee, Martin A. Blood-Forsythe, Jie Xu, Yisha Mao, Yeongin Kim, Julia A. Reinspach, Steve Park, Alán Aspuru-Guzik, Gi Yue, Paulette Clancy, Zhenan Bao, and Stefan C.B. Mansfield
Energy & Functional Materials
1
Citation
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Y. Diao, K. M. Lenn, W. Lee, M. A. Blood-Forsythe, J. Xu, Y. Mao, Y. Kim, J. A. Reinspach, S. Park, A. Aspuru-Guzik, G. Yue, P. Clancy, Z. Bao, and S. C.B. Mansfield, Understanding Polymorphism in Organic Semiconductor Thin Films through Nanoconfinement, Journal of American Chemical Society 136, 17046-17057 (2014)

2014
|
Nature Scientific Reports
Adiabatic Quantum Simulation of Quantum Chemistry
Ryan Babbush, Peter J. Love, and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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R. Babbush, P. J. Love, and A. Aspuru-Guzik, Adiabatic Quantum Simulation of Quantum Chemistry, Nature Scientific Reports 4, 6603 (2015)

2014
|
The Journal of Physical Chemistry Letters
Quantum Nonlinear Optics with Polar J-Aggregates in Microcavities
Felipe Herrera, Borja Peropadre, Leonardo A. Pachon, Semion K. Saikin, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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F. Herrera, B. Peropadre, L. A. Pachon, S. K. Saikin, and A. Aspuru-Guzik, Quantum Nonlinear Optics with Polar J-Aggregates in Microcavities, The Journal of Physical Chemistry Letters 5, 3708-3715 (2014)

2014
|
Nature Materials
Topologically protected excitons in porphyrin thin films
Joel Yuen-Zhou, Semion S. Saikin, Norman Y. Yao, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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J. Yuen-Zhou, S. S. Saikin, N. Y. Yao, and A. Aspuru-Guzik, Topologically protected excitons in porphyrin thin films, Nature Materials 13, 1026-1032 (2014)

2014
|
The Journal of Physical Chemistry A
State-by-State Investigation of Destructive Interference in Resonance Raman Spectra of Neutral Tyrosine and the Tyrosinate Anion with the Simplified Sum-over-States Approach
Jerry B. Cabalo, Semion K. Saikin, Erik D. Emmons, Dmitrij Rappoport, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. B. Cabalo, S. K. Saikin, E. D. Emmons, D. Rappoport, and A. Aspuru-Guzik, State-by-State Investigation of Destructive Interference in Resonance Raman Spectra of Neutral Tyrosine and the Tyrosinate Anion with the Simplified Sum-over-States Approach, The Journal of Physical Chemistry A 118, 9675-9686 (2014)

2014
|
Scientific Reports
A two-qubit photonic quantum processor and its application to solving systems of linear equations
Stefanie Barz, Ivan Kassal, Martin Ringbauer, Yannick Ole Lipp, Borivoje Dakic, Alán Aspuru-Guzik, and Philip Walther
Quantum Computing
1
Citation
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S. Barz, I. Kassal, M. Ringbauer, Y. O. Lipp, B. Dakic, A. Aspuru-Guzik, and P. Walther, A two-qubit photonic quantum processor and its application to solving systems of linear equations, Scientific Reports 4, 6115 (2014)

2014
|
Journal of Chemical Theory and Computation
Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes
Christoph Kreisbeck, Tobias Kramer, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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C. Kreisbeck, T. Kramer, and A. Aspuru-Guzik, Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes, Journal of Chemical Theory and Computation 10, 4045-4054 (2014)
,

2014
|
The New Journal of Physics
Computational complexity of time-dependent density functional theory
James D. Whitfield, Man-Hong Yung, David G. Tempel, Sergio Boixo, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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J. D. Whitfield, M. Yung, D. G. Tempel, S. Boixo, and A. Aspuru-Guzik, Computational complexity of time-dependent density functional theory, The New Journal of Physics 16 (2014)

2014
|
Nature Communications
A variational eigenvalue solver on a photonic quantum processor
Alberto Peruzzo, Jarrod McClean, Peter Shadbolt, Man-Hong Yung, Xiao-Qi Zhou, Peter J. Love, Alán Aspuru-Guzik, and Jeremy L. O'Brien
Quantum Computing
1
Citation
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A. Peruzzo, J. McClean, P. Shadbolt, M. Yung, X. Zhou, P. J. Love, A. Aspuru-Guzik, and J. L. O'Brien, A variational eigenvalue solver on a photonic quantum processor, Nature Communications 5 (2014)

,

2014
|
Journal of Chemical Physics
A stochastic reorganizational bath model for electronic energy transfer
Takatoshi Fujita, Joonsuk Huh, and Alan Aspuru-Guzik
Electronic Structure Methods
1
Citation
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T. Fujita, J. Huh, and A. Aspuru-Guzik, A stochastic reorganizational bath model for electronic energy transfer, Journal of Chemical Physics 140 (2014)

2014
|
Scientific Reports
Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light
Semion Saikin, Yadana Khin, Joonsuk Huh, Moataz Hannout, Yaya Wang, Farrokh Zare, Alán Aspuru-Guzik, and Joseph Tang
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. Saikin, Y. Khin, J. Huh, M. Hannout, Y. Wang, F. Zare, A. Aspuru-Guzik, and J. Tang, Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light, Scientific Reports 4 (2014)

2014
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Journal of the American Chemical Society
High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal–Organic Graphene Analogue
Dennis Sheberla, Lei Sun, Martin Blood-Forsythe, Süleyman Er, Casey Wade, Carl Brozek, Alán Aspuru-Guzik, and Mircea Dinca
Energy & Functional Materials
1
Citation
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D. Sheberla, L. Sun, M. Blood-Forsythe, S. Er, C. Wade, C. Brozek, A. Aspuru-Guzik, and M. Dinca, High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal–Organic Graphene Analogue, Journal of the American Chemical Society 25, 8859-8862 (2014)

2014
|
ACS Nano
Coherent Exciton Dynamics in Supramolecular Light-Harvesting Nanotubes Revealed by Ultrafast Quantum Process Tomography
Joel Yuen-Zhou, Dylan H. Arias, Dorthe M. Eisele, Colby P. Steiner, Jacob J. Krich, Moungi Bawendi, Keith A. Nelson, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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J. Yuen-Zhou, D. H. Arias, D. M. Eisele, C. P. Steiner, J. J. Krich, M. Bawendi, K. A. Nelson, and A. Aspuru-Guzik, Coherent Exciton Dynamics in Supramolecular Light-Harvesting Nanotubes Revealed by Ultrafast Quantum Process Tomography, ACS Nano 8, 5527-5534 (2014)

2014
|
Advances in Chemical Physics
Construction of Energy Functions for Lattice Heteropolymer Models: Efficient Encodings for Constraint Satisfaction Programming and Quantum Annealing
Ryan Babbush, Alejandro Perdomo-Ortiz, Bryan O'Gorman, William Macready, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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R. Babbush, A. Perdomo-Ortiz, B. O'Gorman, W. Macready, and A. Aspuru-Guzik, Construction of Energy Functions for Lattice Heteropolymer Models: Efficient Encodings for Constraint Satisfaction Programming and Quantum Annealing, Advances in Chemical Physics 155, 201-243 (2014)

2014
|
New Journal of Physics
Efficient quantum circuits for diagonal unitaries without ancillas
Jonathan Welch, Daniel Greenbaum, Sarah Mostame, and Alán Aspuru-Guzik
Quantum Computing
1
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J. Welch, D. Greenbaum, S. Mostame, and A. Aspuru-Guzik, Efficient quantum circuits for diagonal unitaries without ancillas, New Journal of Physics 16 (2014)

2014
|
ACS Nano
Electromagnetic Study of the Chlorosome Antenna Complex of Chlorobium tepidum
Stéphanie Valleau, Semion Saikin, Davood Ansari-Oghol-Beig, Masoud Rostami, Hossein Mosallaei, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. Valleau, S. Saikin, D. Ansari-Oghol-Beig, M. Rostami, H. Mosallaei, and A. Aspuru-Guzik, Electromagnetic Study of the Chlorosome Antenna Complex of Chlorobium tepidum, ACS Nano 8, 3884-3894 (2014)

2014
|
Topics in Current Chemistry
Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications
Sule Atahan-Evrenk and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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S. Atahan-Evrenk and A. Aspuru-Guzik, Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications, Topics in Current Chemistry(2014)

2014
|
Advances in Chemical Physics
Introduction to Quantum Algorithms for Physics and Chemistry
Man-Hong Yung, James D. Whitfield, Sergio Boixo, David G. Tempel and Alán Aspuru-Guzik
Quantum Computing
1
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M. Yung, J. D. Whitfield, S. Boixo, D. G. Tempel and A. Aspuru-Guzik, Introduction to Quantum Algorithms for Physics and Chemistry, Advances in Chemical Physics 154 67-106 (2014)

2014
|
Chemical Science
Computational design of molecules for an all-quinone redox flow battery
Süleyman Er, Changwon Suh, Michael P. Marshak, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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S. Er, C. Suh, M. P. Marshak, and A. Aspuru-Guzik, Computational design of molecules for an all-quinone redox flow battery, Chemical Science 6, 885-893(2015)

2014
|
Photosynthesis Research
Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur bacteria
Takatoshi Fujita, Joonsuk Huh, Semion K. Saikin, Jennifer C. Brookes, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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T. Fujita, J. Huh, S. K. Saikin, J. C. Brookes, and A. Aspuru-Guzik, Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur bacteria, Photosynthesis Research 120, 273-289 (2014)

2014
|
Journal of Chemical Theory and Computation
Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry
Dmitrij Rappoport, Cooper J. Galvin, Dmitry Yu. Zubarev, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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D. Rappoport, C. J. Galvin, D. Y. Zubarev, and A. Aspuru-Guzik, Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry, Journal of Chemical Theory and Computation 10, 897-907 (2014)

2014
|
Nature Photonics
Demon-like algorithmic quantum cooling and its realization with quantum optics
Jin-Shi Xu, Man-Hong Yung, Xiao-Ye Xu, Sergio Boixo, Zheng-Wei Zhou, Chuan-Feng Li, Alán Aspuru-Guzik, and Guang-Can Guo
Quantum Computing
1
Citation
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J. Xu, M. Yung, X. Xu, S. Boixo, Z. Zhou, C. Li, A. Aspuru-Guzik, and G. Guo, Demon-like algorithmic quantum cooling and its realization with quantum optics, Nature Photonics 8, 113-118 (2014)

2014
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Journal of the American Chemical Society
Atomistic Study of Energy Funneling in the Light-Harvesting Complex of Green Sulfur Bacteria
Joonsuk Huh, Semion K. Saikin, Jennifer C. Brookes, Stéphanie Valleau, Takatoshi Fujita, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Huh, S. K. Saikin, J. C. Brookes, S. Valleau, T. Fujita, and A. Aspuru-Guzik, Atomistic Study of Energy Funneling in the Light-Harvesting Complex of Green Sulfur Bacteria, Journal of the American Chemical Society 136, 2048-2057 (2014)

2014
|
Nature
A metal-free organic–inorganic aqueous flow battery
Brian Huskinson, Michael P. Marshak, Changwon Suh, Süleyman Er, Michael R. Gerhardt, Cooper J. Galvin, Xudong Chen, Alán Aspuru-Guzik, Roy G. Gordon, and Michael J. Aziz
Energy & Functional Materials
1
Citation
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B. Huskinson, M. P. Marshak, C. Suh, S. Er, M. R. Gerhardt, C. J. Galvin, X. Chen, A. Aspuru-Guzik, R. G. Gordon, and M. J. Aziz, A metal-free organic–inorganic aqueous flow battery, Nature 505, 195-198 (2014)

2014
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Molecular Physics
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey,P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguires, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden,M. Diedenhofen, R.A. DiStasio Jr., H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Laog, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu,E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, D.P. O'Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M. Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt,C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon
Electronic Structure Methods
1
Citation
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Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey,P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguires, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden,M. Diedenhofen, R.A. DiStasio Jr., H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Laog, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu,E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, D.P. O'Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M. Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt,C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon, Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, Molecular Physics 113, 184-215 (2015)

2014
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Scientific Reports
From transistor to trapped-ion computers for quantum chemistry
Man-Hong Yung, Jorge Casanova, Antonio Mezzacapo, Jarrod McClean, Lucas Lamata, Alán Aspuru-Guzik, and Enrique Solano
Quantum Computing
1
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M. Yung, J. Casanova, A. Mezzacapo, J. McClean, L. Lamata, A. Aspuru-Guzik, and E. Solano, From transistor to trapped-ion computers for quantum chemistry, Scientific Reports 4(2014)

2014
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Ultrafast Spectroscopy: Quantum information and wavepackets
Joel Yuen-Zhou, Jacob J. Krich, Ivan Kassal, Allan S. Johnson, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Yuen-Zhou, J. J. Krich, I. Kassal, A. S. Johnson, and A. Aspuru-Guzik, Ultrafast Spectroscopy: Quantum information and wavepackets, IOP Publishing (2014)

2013
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Journal of Applied Physics
Parametric hierarchical matrix approach for the wideband optical response of large-scale molecular aggregates
Davood Ansari-Oghol-Beig, Masoud Rostami, Ekaterina Chernobrovkina, Semion K. Saikin, Stéphanie Valleau, Hossein Mosallaei, and Alán Aspuru-Guzik.
Electronic Structure Methods
1
Citation
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D. Ansari-Oghol-Beig, M. Rostami, E. Chernobrovkina, S. K. Saikin, S. Valleau, H. Mosallaei, and A. Aspuru-Guzik, Parametric hierarchical matrix approach for the wideband optical response of large-scale molecular aggregates, Journal of Applied Physics 114, 164315 (2013)

2013
|
Frontiers in Theoretical and Computational Chemistry
Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions
Ryan Babbush, John Parkhill, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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R. Babbush, J. Parkhill, and A. Aspuru-Guzik, Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions, Frontiers in Theoretical and Computational Chemistry 1, 1-10(2013)

2013
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Energy & Environmental Science
Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project
Johannes Hachmann, Roberto Olivares-Amaya, Adrian Jinich, Anthony L. Appleton, Martin A. Blood-Forsythe, László R. Seress, Carolina Román-Salgado, Kai Trepte, Sule Atahan-Evrenk, Süleyman Er, Supriya Shrestha, Rajib Mondal, Anatoliy Sokolov, Zhenan Bao, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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J. Hachmann, R. Olivares-Amaya, A. Jinich, A. L. Appleton, M. A. Blood-Forsythe, L. R. Seress, C. Román-Salgado, K. Trepte, S. Atahan-Evrenk, S. Er, S. Shrestha, R. Mondal, A. Sokolov, Z. Bao, and A. Aspuru-Guzik, Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project, Energy & Environmental Science 7, 698-704

2013
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Proceedings of the National Academy of the Sciences
Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics
Jarrod R. McClean, John A. Parkhill, and Alán Aspuru-Guzik
Quantum Computing
1
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J. R. McClean, J. A. Parkhill, and A. Aspuru-Guzik, Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics 110, E3901-E3909 (2013)

2013
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Journal of Physical Chemistry Letters
Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories
Riccardo Conte, Alán Aspuru-Guzik, and Michele Ceotto
Electronic Structure Methods
1
Citation
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R. Conte, A. Aspuru-Guzik, and M. Ceotto, Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories 4, 3407-3412 (2013)

2013
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Biophysical Journal
Temperature and Carbon Assimilation Regulate the Chlorosome Biogenesis in Green Sulfur Bacteria
Joseph Kuo-Hsiang Tang, Semion K. Saikin, Sai Venkatesh Pingali, Miriam M. Enriquez, Joonsuk Huh, Harry A. Frank, Volker S. Urban, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Kuo-Hsiang Tang, S. K. Saikin, Sai V. Pingali, M. M. Enriquez, J. Huh, H. A. Frank, V. S. Urban, and A. Aspuru-Guzik, Temperature and Carbon Assimilation Regulate the Chlorosome Biogenesis in Green Sulfur Bacteria, Biophysical Journal 105, 1346-1356 (2013)

2013
|
Annalen der Physik
Resource efficient gadgets for compiling adiabatic quantum optimization problems
Ryan Babbush, Bryan O'Gorman, Alán Aspuru-Guzik
Quantum Computing
1
Citation
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R. Babbush, B. O'Gorman and A. Aspuru-Guzik, Resource efficient gadgets for compiling adiabatic quantum optimization problems, Annalen der Physik 525, 877-888 (2013)

2013
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Journal of Chemical Theory and Computation
Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.
Xavier Andrade and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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X. Andrade and A. Aspuru-Guzik, Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods, Journal of Chemical Theory and Computation 9 , 4360-4373 (2013)

2013
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arXiv
Thermodynamics of quantum coherence
César A. Rodríguez-Rosario, Thomas Frauenheim and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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C. A. Rodríguez-Rosario, T. Frauenheim and A. Aspuru-Guzik, Thermodynamics of quantum coherence, arXiv: 1308.1245 (2013)

2013
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Journal of Physical Chemistry B
Disentangling Electronic and Vibronic Coherences in Two-Dimensional Echo Spectra
Christoph Kreisbeck, Tobias Kramer, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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C. Kreisbeck, T. Kramer, and A. Aspuru-Guzik, Disentangling Electronic and Vibronic Coherences in Two-Dimensional Echo Spectra, Journal of Physical Chemistry B 117, 9380-9385 (2013)

2013
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Journal of Materials Chemistry C
Confined organization of fullerene units along high polymer chains
Lei Fang, Peng Liu, Benjamin R. Sveinbjornsson, Sule Atahan-Evrenk, Koen Vandewal, Sílvia Osuna, Gonzalo Jiménez-Osés, Supriya Shrestha, Gaurav Giri, Peng Wei, Alberto Salleo, Alán Aspuru-Guzik, Robert H. Grubbs, K. N. Houk, and Zhenan Bao
Energy & Functional Materials
1
Citation
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L. Fang, P. Liu, B. R. Sveinbjornsson, S. Atahan-Evrenk, K. Vandewal, S. Osuna, G. Jiménez-Osés, S. Shrestha, G. Giri, P. Wei, A. Salleo, A. Aspuru-Guzik, R. H. Grubbs, K. N. Houk, and Z. Bao, Confined organization of fullerene units along high polymer chains, Journal of Materials Chemistry C 1, 5747-5755 (2013)

2013
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Physical Chemistry Chemical Physics
Remarks on time-dependent [current]-density functional theory for open quantum systems
Joel Yuen-Zhou and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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J. Yuen-Zhou and A. Aspuru-Guzik, Remarks on time-dependent [current]-density functional theory for open quantum systems, Physical Chemistry Chemical Physics 15, 12626-12636

2013
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Journal of the American Chemical Society
Effects of Odd–Even Side Chain Length of Alkyl-Substituted Diphenylbithiophenes on First Monolayer Thin Film Packing Structure
Hylke B. Akkerman, Stefan Mannsfeld, Ananth Kaushik, Eric Verploegen, Luc Burnier, Arjan Zoombelt, Jonathan Saathoff, Sanghyun Hong, Sule Atahan-Evrenk, Xueliang Liu, Alán Aspuru-Guzik, Michael Toney, Paulette Clancy, and Zhenan Bao
Energy & Functional Materials
1
Citation
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H. B. Akkerman, S. Mannsfeld, A. Kaushik, E. Verploegen, L. Burnier, A. Zoombelt, J. Saathoff, S. Hong, S. Atahan-Evrenk, X. Liu, A. Aspuru-Guzik, M. Toney, P. Clancy, and Z. Bao, Effects of Odd–Even Side Chain Length of Alkyl-Substituted Diphenylbithiophenes on First Monolayer Thin Film Packing Structure, Journal of the American Chemical Society 135, 11006-11014 (2013)

2013
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Journal of Physical Chemistry A
Temperature-Dependent Conformations of a Membrane Supported Zinc Porphyrin Tweezer by 2D Fluorescence Spectroscopy
Julia Widom, Wonbae Lee, Alejandro Perdomo-Ortiz, Dmitrij Rappoport, Tadeusz Molinski, Alán Aspuru-Guzik, and Andrew Marcus
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Widom,W. Lee, A. Perdomo-Ortiz, D. Rappoport, T. Molinski, A. Aspuru-Guzik, and A. Marcus, Temperature-Dependent Conformations of a Membrane Supported Zinc Porphyrin Tweezer by 2D Fluorescence Spectroscopy, Journal of Physical Chemistry A 117, 6171-6184 (2013)

2013
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Nanophotonics
Photonics meets excitonics: natural and artificial molecular aggregates
Semion K. Saikin, Alexander Eisfeld, Stéphanie Valleau, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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S. K. Saikin, A. Eisfeld, S. Valleau, and A. Aspuru-Guzik, Photonics meets excitonics: natural and artificial molecular aggregates, Nanophotonics 2, 21-38 (2013)

2013
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Informatics for Materials Science and Engineering: Data-Driven Discovery for Accelerated Experimentation and Application
Organic Photovoltaics
Carlos Amador-Bedolla, Roberto Olivares-Amaya, Johannes Hachmann, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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C. Amador-Bedolla, R. Olivares-Amaya, J. Hachmann, and A. Aspuru-Guzik, Organic Photovoltaics, Informatics for Materials Science and Engineering: Data-Driven Discovery for Accelerated Experimentation and Application, 423-442 (2013)

2013
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Nucleic Acids Research
Electronic transition moments of 6-methyl isoxanthopterin—a fluorescent analogue of the nucleic acid base guanine
J. R. Widom, D. Rappoport, A. Perdomo-Ortiz, H. Thompsen, N. P. Johnson, P. H. Von Hippel, A. Aspuru-Guzik, and A. H. Marcus
Biophysics, Molecular Computers & Other Topics
1
Citation
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Julia R. Widom, Dmitrij Rappoport, Alejandro Perdomo-Ortiz, Hanna Thompsen, Neil P. Johnson, Peter H. Von Hippel, Alán Aspuru-Guzik, and Andrew H. Marcus, Electronic transition moments of 6-methyl isoxanthopterin—a fluorescent analogue of the nucleic acid base guanine, Nucleic Acids Research 41, 995-1004(2013)

2012
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Physical Review A
Positivity in the presence of initial system-environment correlation
Kavan Modi, César A. Rodríguez-Rosario, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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K. Modi, C. A. Rodríguez-Rosario, and A. Aspuru-Guzik, Positivity in the presence of initial system-environment correlation, Physical Review A 86, 064102, (2012)

2012
|
Journal of Chemical Physics
On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations
Stéphanie Valleau, Alex Eisfeld, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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S. Valleau, A. Eisfeld, and A. Aspuru-Guzik, On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations, Journal of Chemical Physics 137, 224103, (2012)

2012
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The New Journal of Physics
Faster quantum chemistry simulation on fault-tolerant quantum computers
N. Cody Jones, James D. Whitfield, Peter L. McMahon, Man-Hong Yung, Rodney Van Meter, Alán Aspuru-Guzik, and Yoshihisa Yamamoto
Quantum Computing
1
Citation
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N. Cody Jones, J. D. Whitfield, P. L. McMahon, M. Yung, R. Van Meter, A. Aspuru-Guzik, and Y. Yamamoto, Faster quantum chemistry simulation on fault-tolerant quantum computers, The New Journal of Physics 14, 115023, (2012)

2012
|
Journal of Chemical Physics
A correlated-polaron electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer approximation
John A. Parkhill, Thomas Markovich, David G. Tempel, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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J. A. Parkhill, T. Markovich, D. G. Tempel, and A. Aspuru-Guzik, A correlated-polaron electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer approximation, Journal of Chemical Physics 137, 22A547, (2012)

2012
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The New Journal of Physics
Quantum simulator of an open quantum system using superconducting qubits: exciton transport in photosynthetic complexes
Sarah Mostame, Patrick Rebentrost, Alexander Eisfeld, Andrew J. Kerman, Dimitris I. Tsomokos, and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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S. Mostame, P. Rebentrost, A. Eisfeld, A. J. Kerman, D. I. Tsomokos, and A. Aspuru-Guzik, Quantum simulator of an open quantum system using superconducting qubits: exciton transport in photosynthetic complexes, The New Journal of Physics 14, 105013, (2012)

2012
|
Journal of Chemical Physics
Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bath
Sangwoo Shim and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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S. Shim and A. Aspuru-Guzik, Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bath, Journal of Chemical Physics 137, 22A538, (2012)

2012
|
Physical Chemistry Chemical Physics
Computational complexity in electronic structure
James D. Whitfield, Peter J. Love, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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J. D. Whitfield, P. J. Love, and A. Aspuru-Guzik, Computational complexity in electronic structure, Physical Chemistry Chemical Physics 15, 397-411(2012)

2012
|
Compressed sensing for multidimensional spectroscopy experiments
Compressed sensing for multidimensional spectroscopy experiments
Jacob N. Sanders, Semion K. Saikin, Sarah Mostame, Xavier Andrade, Julia R. Widom, Andrew H. Marcus, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. N. Sanders, S. K. Saikin, S. Mostame, X. Andrade, J. R. Widom, A. H. Marcus, and A. Aspuru-Guzik, Compressed sensing for multidimensional spectroscopy experiments, The Journal of Physical Chemistry Letters 3, 2697-2702, (2012)

2012
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Proceedings of the National Academy of Sciences
Application of compressed sensing to the simulation of atomic systems
Xavier Andrade, Jacob N. Sanders, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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X. Andrade, J. N. Sanders, and A. Aspuru-Guzik, Application of compressed sensing to the simulation of atomic systems, Proceedings of the National Academy of Sciences 109, 13928-13933, (2012)

2012
|
Journal of Chemical Physics
Multipartite quantum entanglement evolution in photosynthetic complexes
Jing Zhu, Sabre Kais, Alán Aspuru-Guzik, Sam Rodriques, Ben Brock and Peter J. Love
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Zhu, S. Kais, A. Aspuru-Guzik, S. Rodriques, B. Brock and P. J. Love, Multipartite quantum entanglement evolution in photosynthetic complexes, Journal of Chemical Physics 137, 074112, (2012)

2012
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Scientific Reports
Finding low-energy conformations of lattice protein models by quantum annealing
Alejandro Perdomo-Ortiz, Neil Dickson, Marshall Drew-Brook, Geordie Rose, and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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A. Perdomo-Ortiz, N. Dickson, M. Drew-Brook, G. Rose, and A. Aspuru-Guzik, Finding low-energy conformations of lattice protein models by quantum annealing, Scientific Reports 2, 571, (2012)

2012
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The Journal of Physical Chemistry B
Conformation and electronic population transfer in membrane-supported self-assembled porphyrin dimers by 2D fluorescence spectroscopy
Alejandro Perdomo-Ortiz, Julia R. Widom, Geoffrey A. Lott, Alán Aspuru-Guzik, and Andrew H. Marcus
Electronic Structure Methods
1
Citation
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A. Perdomo-Ortiz, J. R. Widom, G. A. Lott, A. Aspuru-Guzik, and A. H. Marcus, Conformation and electronic population transfer in membrane-supported self-assembled porphyrin dimers by 2D fluorescence spectroscopy, The Journal of Physical Chemistry B 116, 10757–10770, (2012)

2012
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The Journal of Physical Chemistry Letters
Memory-assisted exciton diffusion in the chlorosome light-harvesting antenna of green sulfur bacteria
Takatoshi Fujita, Jennifer C. Brookes, Semion K. Saikin, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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T. Fujita, J. C. Brookes, S. K. Saikin, and A. Aspuru-Guzik, Memory-assisted exciton diffusion in the chlorosome light-harvesting antenna of green sulfur bacteria, The Journal of Physical Chemistry Letters 3,  2357-2361, (2012)

2012
|
Physics Today
Book Review of Neither Physics nor Chemistry: A History of Quantum Chemistry (by Kostas Gavroglu and Ana Simões)
Alan Aspuru-Guzik
Electronic Structure Methods
1
Citation
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A. Aspuru-Guzik, Book Review of Neither Physics nor Chemistry: A History of Quantum Chemistry (by Kostas Gavroglu and Ana Simões), Physics Today 65, 52-53, (2012)

2012
|
Europhysics Letters
Unification of witnessing initial system-environment correlations and witnessing non-Markovianity
César A. Rodríguez-Rosario, Kavan Modi, Laura Mazzola, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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C. A. Rodríguez-Rosario, K. Modi, L. Mazzola, and A. Aspuru-Guzik, Unification of witnessing initial system-environment correlations and witnessing non-Markovianity, Europhysics Letters 99, 20010, (2012)

2012
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Journal of Chemical Physics
Exciton transport in thin-film cyanine dye J-aggregates
Stéphanie Valleau, Semion K. Saikin, Man-Hong Yung and Alán Aspuru Guzik
Energy & Functional Materials
1
Citation
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S. Valleau, S. K. Saikin, M. Yung and A. Aspuru Guzik, Exciton transport in thin-film cyanine dye J-aggregates, Journal of Chemical Physics 137, 034109, (2012)

2012
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Journal of Applied Physics
Nonradiative Lifetimes in Intermediate Band Materials -- Absence of Lifetime Recovery
Jacob J. Krich, Bertrand I. Halperin and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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J. J. Krich, B. I. Halperin and A. Aspuru-Guzik, Nonradiative Lifetimes in Intermediate Band Materials -- Absence of Lifetime Recovery, Journal of Applied Physics 112, 013707, (2012)

2012
|
Journal of Chemical Physics
A Witness for Coherent Electronic vs Vibronic-Only Oscillations in Ultrafast Spectroscopy
Joel Yuen-Zhou, Jacob J. Krich, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Yuen-Zhou, J. J. Krich, and A. Aspuru-Guzik, A Witness for Coherent Electronic vs Vibronic-Only Oscillations in Ultrafast Spectroscopy, Journal of Chemical Physics 136, 234501, (2012)

2012
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The Journal of Physical Chemistry C
Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS?
Roberto Olivares-Amaya, Dmitrij Rappoport, Philip Munoz, Paul Peng, Eric Mazur and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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R. Olivares-Amaya, D. Rappoport, P. Munoz, P. Peng, E. Mazur and A. Aspuru-Guzik, Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS?, The Journal of Physical Chemistry C 116, 15568-15575, (2012)

2012
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Nature Communications
Digital Quantum Simulation of the Statistical Mechanics of a Frustrated Magnet
Jingfu Zhang, Man-Hong Yung, Raymond Laflamme, Alán Aspuru-Guzik and Jonathan Baugh
Quantum Computing
1
Citation
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J. Zhang, M. Yung, R. Laflamme, A. Aspuru-Guzik and J. Baugh, Digital Quantum Simulation of the Statistical Mechanics of a Frustrated Magnet, Nature Communications 3, 880, (2012)

2012
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Nature Communications
Observation of Topologically Protected Bound States in a One Dimensional Photonic System
Takuya Kitagawa, Matthew A. Broome, Alessandro Fedrizzi, Mark S. Rudner, Erez Berg, Ivan Kassal, Alán Aspuru-Guzik, Eugene Demler and Andrew G. White
Quantum Computing
1
Citation
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T. Kitagawa, M. A. Broome, A. Fedrizzi, M. S. Rudner, E. Berg, I. Kassal, A. Aspuru-Guzik, E. Demler and A. G. White, Observation of Topologically Protected Bound States in a One Dimensional Photonic System, Nature Communications 3, 882, (2012)

2012
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New Journal of Physics
Environment-Assisted Quantum Transport in Ordered Systems
Ivan Kassal and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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I. Kassal and A. Aspuru-Guzik, Environment-Assisted Quantum Transport in Ordered Systems, New Journal of Physics 14, 053041, (2012)

2012
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Journal of Physics: Condensed Matter
Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The Octopus Project
Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, Micael J.T. Oliveira, Fernando Nogueira, Alberto Castro, Javier Muguerza, Agustin Arruabarrena, Steven G. Louie, Alán Aspuru-Guzik, Angel Rubio, and Miguel A. L. Marques
Electronic Structure Methods
1
Citation
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X. Andrade, J. Alberdi-Rodriguez, D. A. Strubbe, M. J.T. Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S. G. Louie, A. Aspuru-Guzik, A. Rubio, and M. A. L. Marques, Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The Octopus Project, Journal of Physics: Condensed Matter 24, 233202, (2012)

2012
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Scientific Reports
Quantum Computing Without Wavefunctions: Time-Dependent Density Functional Theory for Universal Quantum Computation.
David G. Tempel and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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D. G. Tempel and A. Aspuru-Guzik, Quantum Computing Without Wavefunctions: Time-Dependent Density Functional Theory for Universal Quantum Computation, Scientific Reports 2, 391, (2012)

2012
|
Nature Physics
Photonic Quantum Simulators
Alán Aspuru-Guzik and Philip Walther
Quantum Computing
1
Citation
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A. Aspuru-Guzik and P. Walther, Photonic Quantum Simulators, Nature Physics 8, 285-291, (2012)

2012
|
Physical Review B
Probing biological light-harvesting phenomena by optical cavities
Filippo Caruso, Semion K. Saikin, Enrique Solano, Susana F. Huelga, Alán Aspuru-Guzik and Martin B. Plenio
Biophysics, Molecular Computers & Other Topics
1
Citation
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F. Caruso, S. K. Saikin, E. Solano, S. F. Huelga, A. Aspuru-Guzik and M. B. Plenio, Probing biological light-harvesting phenomena by optical cavities, Physical Review B 85, 125424, (2012)

2012
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Journal of Chemical Physics
Exciton Coherence Lifetimes from Electronic Structure
John Parkhill, David G. Tempel and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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J. Parkhill, D. G. Tempel and A. Aspuru-Guzik, Exciton Coherence Lifetimes from Electronic Structure, Journal of Chemical Physics 136, 104510, (2012)

2012
|
Biophysical Journal
Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex
Sangwoo Shim, Patrick Rebentrost, Stéphanie Valleau, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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S. Shim, P. Rebentrost, S. Valleau, and A. Aspuru-Guzik, Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex, Biophysical Journal 102, 649–660, (2012)

2012
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A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory
Mark A. Watson, Kenta Hongo, Toshiaki Iitaka, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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M. A. Watson, K. Hongo, T. Iitaka, and A. Aspuru-Guzik, A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory, In Advances in Quantum Monte Carlo, edited by Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, 1094:101–117. Washington, DC: American Chemical Society, (2012)

2012
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Solid State Communications
Measurement of the Absolute Raman Cross Section of the Optical Phonons in Type Ia Natural Diamond
Roshan L. Aggarwal, Lewis W. Farrar, Semion K. Saikin, Xavier Andrade, Alán Aspuru-Guzik, and Dennis L. Polla
Biophysics, Molecular Computers & Other Topics
1
Citation
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R. L. Aggarwal, L. W. Farrar, S. K. Saikin, X. Andrade, A. Aspuru-Guzik, and D. L. Polla, Measurement of the Absolute Raman Cross Section of the Optical Phonons in Type Ia Natural Diamond, Solid State Communications 152, 204–209, (2012)

2012
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The Journal of Chemical Physics
Electronic Structure Calculations in Arbitrary Electrostatic Environments
Mark A. Watson, Dmitrij Rappoport, Elizabeth M. Y. Lee, Roberto Olivares-Amaya, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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M. A. Watson, D. Rappoport, E. M. Y. Lee, R. Olivares-Amaya, and A. Aspuru-Guzik, Electronic Structure Calculations in Arbitrary Electrostatic Environments, The Journal of Chemical Physics 136, 024101, (2012)

2012
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Proceedings of the National Academy of Sciences
A Quantum-quantum Metropolis Algorithm
Man-Hong Yung and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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M. Yung and A. Aspuru-Guzik, A Quantum-quantum Metropolis Algorithm, Proceedings of the National Academy of Sciences 109, 754–759, (2012)

2012
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Waterloo Global Science Initiative
Equinox Blueprint – Equinox 2030: A technological roadmap for a low-carbon, electrified future
Jatin Nathwani and Jason Blackstock, with contributions by Alán Aspuru-Guzik et al
Energy & Functional Materials
1
Citation
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J. Nathwani and J. Blackstock, with contributions by A. Aspuru-Guzik et al, Equinox Blueprint – Equinox 2030: A technological roadmap for a low-carbon, electrified future, Waterloo Global Science Initiative (2012)

2012
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Mission Innovation
Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods and Artificial Intelligence
Alán Aspuru-Guzik, and Kristin Persson
AI for discovery & Self-Driving Labs
1
Citation
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A. Aspuru-Guzik, and K. Persson, Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods and Artificial Intelligence, Mission Innovation, Innovation Challenge 6, (2018)

2012
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Open Quantum Systems: Density Matrix Formalism and Applications
David G. Tempel, Joel Yuen-Zhou, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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D. G. Tempel, J. Yuen-Zhou, and A. Aspuru-Guzik, Open Quantum Systems: Density Matrix Formalism and Applications. In Fundamentals of Time-Dependent Density Functional Theory, edited by Miguel A.L. Marques, Neepa T. Maitra, Fernando M.S. Nogueira, E.K.U. Gross, and Angel Rubio, 837:211–229. Berlin, Heidelberg: Springer Berlin Heidelberg, (2012)

2011
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Nature
Tuning Charge Transport in Solution-sheared Organic Semiconductors Using Lattice Strain
Gaurav Giri, Eric Verploegen, Stefan C. B. Mannsfeld, Sule Atahan-Evrenk, Do Hwan Kim, Sang Yoon Lee, Hector A. Becerril, Alán Aspuru-Guzik, Michael F. Toney, and Zhenan Bao
Energy & Functional Materials
1
Citation
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G. Giri, E. Verploegen, S. C. B. Mannsfeld, S. Atahan-Evrenk, D. H. Kim, S. Y. Lee, H. A. Becerril, A. Aspuru-Guzik, M. F. Toney, and Z. Bao, Tuning Charge Transport in Solution-sheared Organic Semiconductors Using Lattice Strain, Nature 480, 504–508, (2011)

2011
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The Journal of Chemical Physics
Fighting the Curse of Dimensionality in First-principles Semiclassical Calculations: Non-local Reference States for Large Number of Dimensions
Michele Ceotto, Gian Franco Tantardini, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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M. Ceotto, G. F. Tantardini, and A. Aspuru-Guzik, Fighting the Curse of Dimensionality in First-principles Semiclassical Calculations: Non-local Reference States for Large Number of Dimensions, The Journal of Chemical Physics 135, 214108, (2011)

2011
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Journal of Raman Spectroscopy
Measurement of the Third-order Nonlinear Optical Susceptibility Χ(3) for the 1002-cm-1 Mode of Benzenethiol Using Coherent anti-Stokes Raman Scattering with Continuous-wave Diode Lasers
Roshan L. Aggarwal, Lewis W. Farrar, John Parkhill, Alán Aspuru-Guzik, and Dennis L. Polla
Biophysics, Molecular Computers & Other Topics
1
Citation
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R. L. Aggarwal, L. W. Farrar, J. Parkhill, A. Aspuru-Guzik, and D. L. Polla, Measurement of the Third-order Nonlinear Optical Susceptibility Χ(3) for the 1002-cm-1 Mode of Benzenethiol Using Coherent anti-Stokes Raman Scattering with Continuous-wave Diode Lasers, Journal of Raman Spectroscopy 43,  911–916, (2012)

2011
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The Journal of Physical Chemistry Letters
Absence of Quantum Oscillations and Dependence on Site Energies in Electronic Excitation Transfer in the Fenna–Matthews–Olson Trimer
Gerhard Ritschel, Jan Roden, Walter T. Strunz, Alán Aspuru-Guzik, and Alexander Eisfeld
Energy & Functional Materials
1
Citation
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G, Ritschel, J, Roden, W, T. Strunz, A, Aspuru-Guzik, and A, Eisfeld, Absence of Quantum Oscillations and Dependence on Site Energies in Electronic Excitation Transfer in the Fenna–Matthews–Olson Trimer, The Journal of Physical Chemistry Letters 2, 2912–2917, (2011)

2011
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Chemical Physics
Relaxation and Dephasing in Open Quantum Systems Time-dependent Density Functional Theory: Properties of Exact Functionals from an Exactly-solvable Model System
David G. Tempel and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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D. G. Tempel and A. Aspuru-Guzik, Relaxation and Dephasing in Open Quantum Systems Time-dependent Density Functional Theory: Properties of Exact Functionals from an Exactly-solvable Model System, Chemical Physics 391,  130–142, (2011)

2011
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Physical Review Letters
Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential
Xavier Andrade and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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X. Andrade and A. Aspuru-Guzik, Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential, Physical Review Letters 107, 183002, (2011)

2011
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Proceedings of the National Academy of Sciences
Quantum State and Process Tomography of Energy Transfer Systems via Ultrafast Spectroscopy
Joel Yuen-Zhou, Jacob J. Krich, Masoud Mohseni, and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Yuen-Zhou, J. J. Krich, M. Mohseni, and A. Aspuru-Guzik, Quantum State and Process Tomography of Energy Transfer Systems via Ultrafast Spectroscopy, Proceedings of the National Academy of Sciences 108, 17615–17620, (2011)

2011
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Proceedings of the National Academy of Sciences
Conformation of Self-assembled Porphyrin Dimers in Liposome Vesicles by Phase-modulation 2D Fluorescence Spectroscopy
Geoffrey A. Lott, Alejandro Perdomo-Ortiz, James K. Utterback, Julia R. Widom, Alán Aspuru-Guzik, and Andrew H. Marcus
Biophysics, Molecular Computers & Other Topics
1
Citation
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G. A. Lott, A. Perdomo-Ortiz, J. K. Utterback, J. R. Widom, A. Aspuru-Guzik, and A. H. Marcus, Conformation of Self-assembled Porphyrin Dimers in Liposome Vesicles by Phase-modulation 2D Fluorescence Spectroscopy, Proceedings of the National Academy of Sciences 108, 16521–16526, (2011)

2011
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Energy & Environmental Science
Accelerated Computational Discovery of High-performance Materials for Organic Photovoltaics by Means of Cheminformatics
Roberto Olivares-Amaya, Carlos Amador-Bedolla, Johannes Hachmann, Sule Atahan-Evrenk, Roel S. Sánchez-Carrera, Leslie Vogt, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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R. Olivares-Amaya, C. Amador-Bedolla, J. Hachmann, S. Atahan-Evrenk, R. S. Sánchez-Carrera, L. Vogt, and A. Aspuru-Guzik, Accelerated Computational Discovery of High-performance Materials for Organic Photovoltaics by Means of Cheminformatics, Energy & Environmental Science 4, 4849, (2011)

2011
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Scientific Reports
Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance
Zhaokai Li, Man-Hong Yung, Hongwei Chen, Dawei Lu, James D. Whitfield, Xinhua Peng, Alán Aspuru-Guzik, and Jiangfeng Du
Quantum Computing
1
Citation
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Z. Li, M. Yung, H. Chen, D. Lu, J. D. Whitfield, X. Peng, A. Aspuru-Guzik, and J. Du, Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance, Scientific Reports 1, 88, (2011)

2011
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The Journal of Physical Chemistry Letters
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
Johannes Hachmann, Roberto Olivares-Amaya, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sánchez-Carrera, Aryeh Gold-Parker, Leslie Vogt, Anna M. Brockway, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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J. Hachmann, R. Olivares-Amaya, S. Atahan-Evrenk, C. Amador-Bedolla, R. S. Sánchez-Carrera, A. Gold-Parker, L. Vogt, A. M. Brockway, and A. Aspuru-Guzik,The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid, The Journal of Physical Chemistry Letters 2, 2241–2251, (2011)

2011
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Nature Communications
From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal
Anatoliy N. Sokolov, Sule Atahan-Evrenk, Rajib Mondal, Hylke B. Akkerman, Roel S. Sánchez-Carrera, Sergio Granados-Focil, Joshua Schrier, Stefan C.B. Mannsfeld, Arjan P. Zoombelt, Zhenan Bao, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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A. N. Sokolov, S. Atahan-Evrenk, R. Mondal, H. B. Akkerman, R. S. Sánchez-Carrera, S. Granados-Focil, J. Schrier, S. C.B. Mannsfeld, A. P. Zoombelt, Z. Bao, and A. Aspuru-Guzik, From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal, Nature Communications 2, 437, (2011)

2011
|
The Journal of Physical Chemistry Letters
Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement
John A. Parkhill, Dmitrij Rappoport, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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J. A. Parkhill, D. Rappoport, and A. Aspuru-Guzik, Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement, The Journal of Physical Chemistry Letters 2, 1849–1854, (2011)

2011
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The Journal of Chemical Physics
First Principles Semiclassical Calculations of Vibrational Eigenfunctions
Michele Ceotto, Stéphanie Valleau, Gian Franco Tantardini, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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M. Ceotto, S. Valleau, G. F. Tantardini, and A. Aspuru-Guzik, First Principles Semiclassical Calculations of Vibrational Eigenfunctions, The Journal of Chemical Physics 134, 234103 (2011)

2011
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The Journal of Physical Chemistry Letters
Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases
Dmitrij Rappoport, Sangwoo Shim, and Alán Aspuru-Guzik
Electronic Structure Methods
1
Citation
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D. Rappoport, S. Shim, and A. Aspuru-Guzik, Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases, The Journal of Physical Chemistry Letters 2, 1254–1260, (2011)

2011
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AIP Advances
Adiabatic Quantum Simulators
Jacob D. Biamonte, Ville Bergholm, James D. Whitfield, Joe Fitzsimons, and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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J. D. Biamonte, V. Bergholm, J. D. Whitfield, J. Fitzsimons, and A. Aspuru-Guzik, Adiabatic Quantum Simulators, AIP Advances 1, 022126, (2011)

2011
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Annual Review of Physical Chemistry
Simulating Chemistry Using Quantum Computers
Ivan Kassal, James D. Whitfield, Alejandro Perdomo-Ortiz, Man-Hong Yung, and Alán Aspuru-Guzik
Quantum Computing
1
Citation
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I. Kassal, J. D. Whitfield, A. Perdomo-Ortiz, M. Yung, and A. Aspuru-Guzik, Simulating Chemistry Using Quantum Computers, Annual Review of Physical Chemistry 62, 185–207, (2011)

2011
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Physical Review Letters
Scaling and Localization Lengths of a Topologically Disordered System
Jacob Krich and Alán Aspuru-Guzik
Biophysics, Molecular Computers & Other Topics
1
Citation
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J. Krich and A. Aspuru-Guzik, Scaling and Localization Lengths of a Topologically Disordered System, Physical Review Letters 106, 156405, (2011)

2011
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The Journal of Physical Chemistry Letters
Anion Stabilization in Electrostatic Environments
Roberto Olivares-Amaya, Michael Stopa, Xavier Andrade, Mark A. Watson, and Alán Aspuru-Guzik
Energy & Functional Materials
1
Citation
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R. Olivares-Amaya, M. Stopa, X. Andrade, M. A. Watson, and A. Aspuru-Guzik, Anion Stabilization in Electrostatic Environments, The Journal of Physical Chemistry Letters 2, 682–688, (2011)