Publications

2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | Pre-2008

Alán’s Google Scholar profile

Recent Submissions and Preprints
  1. Benjamin Sanchez-Lengeling, Carlos Outeiral, Gabriel L. Guimaraes, and Alán Aspuru-Guzik. Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC). (2017) Preprint: chemrxiv:5309668.
  2. Nicolas Sawaya, Dmitrij Rappoport, Daniel Tabor, and Alán Aspuru-Guzik. Excitonics: A universal set of binary gates for molecular exciton processing and signaling. (2017) Preprint: chemrxiv:5309617.
  3. Sandra Doria, Justin R. Caram, Timothy S. Sinclair, Doran I. G. Bennet, Chern Chuang, Francesca Freyria, Colby P. Steiner, Paolo Foggi, Keith Nelson, Jianshu Cao, Alán Aspuru-Guzik, Seth Lloyd, Moungi G. Bawendi. Photochemical Control of Exciton Superradiance in Light Harvesting Nanotubes. (2017) Submitted.
  4. Florian Häse, Christoph Kreisbeck, and Alán Aspuru-Guzik. Machine Learning for Quantum Dynamics: Deep Learning of Excitation Energy Transfer Properties. (2017) Preprint: arXiv:1707.06338.
  5. Leonardo A. Pachon, Armando Relaño, Borja Peropadre, and Alán Aspuru-Guzik. Origin of the 1/fα-Spectral-Noise in Chaotic and Regular Quantum Systems. (2017) Preprint: arXiv:1707.02474.
  6. José Perea, Stefan Langner, Michael Salvador, Benjamin Sanchez-Lengeling, Ning Li, Chaohong Zhang, Gabor Jarvas, Janos Kontos, Andras Dallos, Alán Aspuru-Guzik, and Christoph Brabec. Introducing a Figure of Merit for Describing Microstructure Formation in Organic Photovoltaic Blends. J. Phys. Chem. C (2017) In press.
  7. 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 Information and Computation for Chemistry. (2017) Preprint: arXiv:1706.05413.
  8. José Miguel Hernández-Lobato, James Requeima, Edward O. Pyzer-Knapp, and Alán Aspuru-Guzik. Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space. International Conference on Machine Learning. (2017) Accepted. Preprint: arXiv:1706.01825.
  9. David Gelbwaser-Klimovsky, Alexei Bylinskii, Dorian Gangloff, Rajibul Islam, Alán Aspuru-Guzik, and Vladan Vuletic. Single-atom heat machines enabled by energy quantization. (2017) Preprint: arXiv:1705.11180.
  10. Gabriel Lima Guimaraes, Benjamin Sanchez-Lengeling, Pedro Luis Cunha Farias, and Alán Aspuru-Guzik. Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models. (2017) Preprint: arXiv:1705.10843.
  11. David Gelbwaser-Klimovsky, Alán Aspuru-Guzik, Michael Thoss, and Uri Peskin. High voltage assisted mechanical stabilization of single-molecule junctions.. (2017) Preprint: arXiv:1705.08534.
  12. Stéphanie Valleau, Romain A. Studer, Florian Häse, Christoph Kreisbeck, Rafael G. Saer, Robert E. Blankenship, Eugene I. Shakhnovich, and Alán Aspuru-Guzik. Absence of selection for quantum coherence in the Fenna-Matthews-Olson complex: a combined evolutionary and excitonic study. (2017) Preprint: arXiv:1705.01537.
  13. Samuel M. Blau, Doran I. G. Bennett, Christoph Kreisbeck, Gregory D. Scholes, and Alán Aspuru-Guzik. Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport. (2017) Preprint: arXiv:1704.05449.
  14. David M. 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 A Nanophotonic Structure Containing Living Photosynthetic-Bacteria. Small (2017). In press. Preprint: arXiv:1702.01705.
  15. Steven A. Lopez, Benjamin Sanchez Lengeling, Julio de Goes Soares and Alán Aspuru-Guzik. Design principles and top non-fullerene acceptor candidates for organic photovoltaics using the Harvard clean energy project. Submitted (2016).
  16. Jonathan Romero, Ryan Babbush, Jarrod R. McClean, Cornelius Hempel, Peter Love, and Alán Aspuru-Guzik. Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz. (2016) Preprint: arXiv:1701.02691.
  17. Jack Ly, Steven Lopez, Janice Lin,Lei Zhang, Alán Aspuru-Guzik, Kendall Houk, and Alejandro Briseno. The Oxidation of Rubrene Revisited: Unexpected Intramolecular Rearrangement. (2016) Submitted.
  18. Rafael Gómez-Bombarelli, David Duvenaud, José Miguel Hernández-Lobato, Jorge Aguilera-Iparraguirre, Timothy D. Hirzel, Ryan P. Adams, and Alán Aspuru-Guzik. Automatic chemical design using a data-driven continuous representation of molecules. (2016) Preprint: arXiv:1610.02415.
  19. Ian D. Kivlichan, Nathan Wiebe, Ryan Babbush, and Alán Aspuru-Guzik. Bounding the costs of quantum simulation of many-body physics in real space. J. of Phys. A. (2017) In press. Preprint: arXiv:1608.05696.
  20. Dipti Jasrasaria, Edward O. Pyzer-Knapp, Dmitrij Rappoport, and Alán Aspuru-Guzik. Space-Filling Curves as a Novel Crystal Structure Representation for Machine Learning Models. (2016) Preprint: arXiv:1608.05747.
  21. Thomas Markovich, Martin A. Blood-Forsythe, Dmitrij Rappoport, Dasol Kim, and Alán Aspuru-Guzik. Calibration of the Many-Body Dispersion Range-Separation Parameter. (2016) Preprint: arXiv:1604.04987.
  22. Mikhail Smelyanskiy, Nicolas P. D. Sawaya, and Alán Aspuru-Guzik. qHiPSTER: The Quantum High Performance Software Testing Environment. (2016) Preprint: arXiv:1601.07195.
  23. Étienne Boulais, Nicolas P.D. Sawaya, Rémi Veneziano, Alessio Andreoni, Su Lin, Neal Woodbury, Hao Yan, Alán Aspuru-Guzik, and Mark Bathe. Programmed coherent coupling in a DNA-based excitonic circuit. (2015) Submitted.
  24. Ryan Babbush, Dominic W. Berry, Ian D. Kivlichan, Annie Y. Wei, Peter J. Love, and Alán Aspuru-Guzik. Exponentially more precise quantum simulation of fermions II: Quantum chemistry in the CI matrix representation. Preprint: arXiv:1506.01029.
  25. César A. Rodríguez-Rosario, Thomas Frauenheim, and Alán Aspuru-Guzik. Thermodynamics of quantum coherence. Preprint: arXiv:1308.1245.

2017
  1. Jonathan Romero, Jonathan Olson, and Alán Aspuru-Guzik. Quantum autoencoders for efficient compression of quantum data. Quantum Sci. Technol. 2 (2016): 045001.
  2. Joseph Goodknight, Alan Aspuru-Guzik Taking six-dimensional spectra in finite time. Science. 356 (2017): 1333.
  3. Mostafa Baghbanzadeh, Carleen M. Bowers, Dmitrij Rappoport, Tomasz Żaba, Li Yuan, Kyungtae Kang, Kung-Ching Liao, Mathieu Gonidec, Philipp Rothemund, Piotr Cyganik, Alan Aspuru-Guzik, and George M. Whitesides Anomalously Rapid Tunneling: Charge Transport across Self-Assembled Monolayers of Oligo(ethylene glycol). J. Am. Chem. Soc.. 7 (2017): 7624–7631.
  4. 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. Anthraquinone derivatives in aqueous flow batteries. Advanced Energy Materials. 7 (2017): 1601488.
  5. Benjamín Sánchez-Lengeling, and Alán Aspuru-Guzik. Learning More, with Less. ACS Central Science. 3 (2017): 275.
  6. Alexander Wagner, Dmitry Zubarev, Alán Aspuru-Guzik, and Donna G. Blackmond. Chiral Sugars Drive Enantioenrichment in Prebiotic Amino Acid Synthesis. ACS Central Science. 3 (2017): 322.
  7. Borja Peropadre, Alán Aspuru-Guzik, and Juan Jose Garcia-Ripoll. Spin Hamiltonians are as hard as boson sampling. Phys. Rev. A. 97 (2017): 032327.
  8. Sung-jin Kim, Adrián Jinich, and Alán Aspuru-Guzik. MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to The Discovery of Organic Flow Battery Electrolytes. J. Chem. Inf. Model. 57 (2017): 657.
  9. 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. Utilizing Coherence to Enhance Function in Chemical and Biophysical Systems. Nature. 543 (2017): 647.
  10. Terence Blaskovits,Thomas Bura, Serge Beaupre, Steven Lopez, Carl Roy, Julio de Goes Soares, Adam Oh, Jesse Quinn, Yuning Li, Alán Aspuru-Guzik, and Mario Leclerc. A Study of the Degree of Fluorination in Regioregular Poly(3-hexylthiophene). Macromolecules. 50 (2017): 162.
  11. David Gelbwaser-Klimovsky, and Alán Aspuru-Guzik. On thermodynamic inconsistencies in several photosynthetic and solar cell models and how to fix them. Chemical Science. 8 (2017): 1008.
  12. Sarah Mostame, Joonsuk Huh, Christoph Kreisbeck, Andrew J. Kerman, Takatoshi Fujita, Alexander Eisfeld, and Alán Aspuru-Guzik. Emulation of complex open quantum systems using superconducting qubits. Quantum Information Processing. 16 (2017): 44.

2016
  1. Salvatore Mandrà, Gian Giacomo Guerreschi, and Alán Aspuru-Guzik. Faster than Classical Quantum Algorithm for dense Formulas of Exact Satisfiability and Occupation Problems. New Journal of Physics. 18 (2016): 073003.
  2. Rafael Gómez-Bombarelli, and Alán Aspuru-Guzik Computers design next-generation OLED molecules. SPIE Newsroom. DOI: 10.1117/2.1201611.006747 (2016).
  3. Joel Yuen-Zhou, Jacob J. Krich, Ivan Kassal, and Alán 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 (2016): 437-465.
  4. David Gelbwaser-Klimovsky, Semion K. Saikin, Randall H. Goldsmith, and Alán Aspuru-Guzik. Optical Spectra of p-Doped PEDOT Nano-Aggregates Provide Insight into the Material Disorder. ACS Energy Letters 1 (2016): 1100.
  5. Jennifer N. Wei, David Duvenaud, and Alán Aspuru-Guzik. Neural networks for the prediction organic chemistry reactions. ACS Central Science 2 (2016): 725.
  6. 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. Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nature Materials 15 (2016): 1120.
  7. Alan Bernstein, Edward H. Sargent, Alán Aspuru-Guzik, Richard Cogdell, Graham R. Fleming, Rienk Van Grondelle, and Mario Molina. Renewables need a grand-challenge strategy. Nature 538 (2016): 27.
  8. Borja Peropadre, Gian Giacomo Guerreschi, Joonsuk Huh, and Alán Aspuru-Guzik. Microwave Boson Sampling. Physical Review Letters 117 (2016): 140505.
  9. Hea Jung Park, Monica C. So, David Gosztola, Gary P. Wiederrecht, Jonathan D. Emery, Alex B. F. Martinson, Süleyman Er, Christopher Wilmer, Nicolaas A. Vermeulen, Alán Aspuru-Guzik, J. Fraser Stoddart, Omar K. Farha, and Joseph T. Huppa. Layer-by-Layer Assembled Films of Perylene Diimide- and Squaraine-Containing Metal- Organic Frameworks: Solar Energy Capture and Directional Energy Transfer. Appl. Mater. Interfaces 8 (2016): 24983.
  10. Steven A. Lopez, Edward O. Pyzer-Knapp, Gregor N. Simm, Trevor Lutzow, Kewei Li, Laszlo R. Seress, Johannes Hachmann, and Alán Aspuru-Guzik. The Harvard Organic Photovoltaic Dataset. Scientific Data 3 (2016): 160086.
  11. Thomas Markovich, Samuel M. Blau, John Parkhill, Christoph Kreisbeck, Jacob N. Sanders, Xavier Andrade, and Alán Aspuru-Guzik. Accelerating the computation of bath spectral densities with super-resolution. Theoretical Chemistry Accounts 135 (2016): 215.
  12. Diego González Olivares, Borja Peropadre, Alán Aspuru-Guzik, and Juan José García-Ripoll. Quantum Simulation with a Boson Sampling Circuit. Phys. Rev. A 94 (2016): 022319.
  13. Florian Häse, Stéphanie Valleau, Edward Pyzer-Knapp, and Alán Aspuru-Guzik. Machine Learning Exciton Dynamics. Chemical Science 7 (2016): 5139-5147.
  14. Kaixiang Lin, Rafael Gómez-Bombarelli, Eugene Beh, Liuchuan Tong, Qing Chen, Alvaro Valle, Alán Aspuru-Guzik, Roy G. Gordon, Michael J. Aziz.​ A redox-flow battery with an alloxazine-based organic electrolyte. Nature Energy 1 (2016): 16102.
  15. 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, A. Megrant, J. Y. Mutus, 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 (2016): 031007.
  16. Nicolas P. D. Sawaya, Mikhail Smelyanskiy, Jarrod R. McClean, and Alán Aspuru-Guzik. Error sensitivity to environmental noise in quantum circuits for chemical state preparation. Journal of Chemical Theory and Computation 12 (2016): 3097–3108.
  17. Christoph Kreisbeck, and Alán Aspuru-Guzik. Efficiency of energy funneling in the photosystem II supercomplex of higher plants. Chemical Science 7 (2016): 4174-4183.
  18. Michael Moebius, Felipe Herrera, Sarah Griesse-Nascimento, Orad Reshef, Christopher Evans, Gian Giacomo Guerreschi, Alán Aspuru-Guzik, and Eric Mazur. Efficient photon triplet generation in integrated nanophotonic waveguides. Optics Express 24 (2016): 9932-995.
  19. Thomas Markovich, Samuel M. Blau, Jacob N. Sanders, and Alán Aspuru-Guzik. Benchmarking Compressed Sensing, Super-Resolution, and Filter Diagonalization. The International Journal of Quantum Chemistry 116 (2016): 1097–1106.
  20. Carleen Bowers,Dmitrij Rappoport, Mostafa Baghbanzadeh, Felice Simeone, Kung-Ching Liao, Sergey Semenov, Tomasz Zaba, Piotr Cyganik, Alán Aspuru-Guzik, George Whitesides. Tunneling Across SAMs Containing Oligophenyl Groups. Journal of Physical Chemistry C 120 (2016): 11331–11337.
  21. Edward O. Pyzer-Knapp, Gregor N. Simm, and Alán Aspuru-Guzik. A Bayesian Approach to Calibrating High-Throughput Virtual Screening Results and Application to Organic Photovoltaic Materials. Materials Horizons 3 (2016): 226 – 233.
  22. Takatoshi Fujita, Sule Atahan, Nicolas Sawaya, and Alán 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 (2016): 1374–1380.
  23. Ryan Babbush, Dominic W. Berry, Ian D. Kivlichan, Annie Y. Wei, Peter J. Love, and Alán Aspuru-Guzik. Exponentially more precise quantum simulation of fermions I: Quantum chemistry in second quantization. New Journal of Physics 18 (2016): 033032.
  24. Martin A. Blood-Forsythe, Thomas Markovich, Robert A. DiStasio Jr., Roberto Car, and Alán Aspuru-Guzik. Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.Chemical Science 7 (2016): 1712 – 1728.
  25. Xavier Andrade, and Alán 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 (2016): 211-238.
  26. Roberto Olivares‐Amaya, Adrian Jinich, Mark A Watson, and Alán 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 (2016): 259-278.
  27. Jarrod R. McClean, Jonathan Romero, Ryan Babbush, and Alán Aspuru-Guzik. The theory of variational hybrid quantum-classical algorithms. The New Journal of Physics 18 (2016): 023023.
  28. Humberto G. Laguna, Robin P. Sagar, David G. Tempel, and Alán Aspuru-Guzik. The role of interparticle interaction and environmental coupling in a two-particle open quantum system. Physical Chemistry Chemical Physics 18 (2016): 436-447.

2015
  1. Mostafa Baghbanzadeh, Carleen M. Bowers, Dmitrij Rappoport, Tomasz Żaba, Mathieu Gonidec, Mohammad H. Al-Sayah, Piotr Cyganik, Alan Aspuru-Guzik, and George M. Whitesides. Charge Tunneling along Short Oligoglycine Chains. Angewandte Chemie International Edition 54, no. 49 (2015): 14743–14747.
  2. Salvatore Mandrà, Gian Giacomo Guerreschi, and Alán Aspuru-Guzik. Adiabatic quantum optimization in presence of discrete noise: Reducing the problem dimensionality. Physical Review A 92 (2015): 062320.
  3. 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. Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. Physical Chemistry Chemical Physics 17, no. 47 (2015): 31371-31396.
  4. David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre, Rafa Gómez-Bombarelli, Timothy Hirzel, Alán Aspuru-Guzik, and Ryan P. Adams. Convolutional Networks on Graphs for Learning Molecular Fingerprints. Advances in Neural Information Processing Systems 28 (2015): 2215-2223.
  5. Jarrod R. McClean and Alán Aspuru-Guzik. Compact wavefunctions from compressed imaginary time evolution. RSC Advances 5 (2015): 102277-102283.
  6. Edward O. Pyzer-Knapp, Kewei Li, and Alán Aspuru-Guzik. Learning from the Harvard Clean Energy Project: The use of neural networks to accelerate materials discovery. Advanced Functional Materials 25, no. 41 (2015): 6495-6502.
  7. Joonsuk Huh, Gian Giacomo Guerreschi, Borja Peropadre, Jarrod R. McClean, and Alán Aspuru-Guzik. Boson Sampling for Molecular Vibronic Spectra. Nature Photonics 9, no. 9 (2015): 615-620.
  8. David Gelbwaser-Klimovsky and Alán Aspuru-Guzik. Strongly Coupled Quantum Heat Machines. The Journal of Physical Chemistry Letters 6 (2015): 3477-3482.
  9. Suryanarayanan Chandrasekaran, Mortaza Aghtar, Stephanie Valleau, Alán Aspuru-Guzik, and Ulrich Kleinekathoefer. Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Protein. The Journal of Physical Chemistry B 119, no. 31 (2015): 9995-10004.
  10. Edward O. Pyzer-Knapp, Changwon Suh, Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, and Alán Aspuru-Guzik. What is High Throughput Virtual Screening? A Perspective from Organic Materials Discovery. Annual Reviews of Materials Science 45 (2015): 196-216.
  11. Leonardo A. Pachon, Andrew H. Marcus, and Alán Aspuru-Guzik. Quantum Process Tomography by 2D Fluorescence Spectroscopy. Journal of Chemical Physics 142, no. 21 (2015): 212442.
  12. 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 Simulation of Helium Hydride in a Solid-State Spin Register. ACS Nano 9, no. 8 (2015): 7769-7774.
  13. Sergio Losilla, Mark A. Watson, Alán Aspuru-Guzik, and Dage Sundholm. Construction of the Fock matrix on a grid-based molecular orbital basis using GPGPUs. Journal of Chemical Theory and Computation 11, no. 5 (2015): 2053-2062.
  14. Jacob N. Sanders, Xavier Andrade, and Alán Aspuru-Guzik. Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations. ACS Central Science 1, no. 1 (2015): 24-32.
  15. Nicolas P.D. Sawaya, Joonsuk Huh, Semion K. Saikin, Takatoshi Fujita, and Alán Aspuru-Guzik. Fast Delocalization Leads To Robust Long-Range Excitonic Transfer in a Large Quantum Chlorosome Model. Nano Letters 15, no. 3 (2015): 1722-1729.
  16. Ryan Babbush, Jarrod McClean, Dave Wecker, Alán Aspuru-Guzik, and Nathan Wiebe. Chemical basis of Trotter-Suzuki errors in quantum chemistry simulation. Physical Review A 91, no. 2 (2015): 022311.
  17. Kenta Hongo, Mark Watson, Toshiaki Iitaka, Alán Aspuru-Guzik, and Ryo Maezono. Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited. Journal of Chemical Theory and Computation 11, no. 3 (2015): 907-917.
  18. Bryan O’Gorman, Alejandro Perdomo-Ortiz, Ryan Babbush, Alán Aspuru-Guzik, and Vadim Smelyanskiy. Bayesian Network Structure Learning Using Quantum Annealing. The European Physical Journal Special Topics 224, no. 1 (2015): 163-188.
  19. Dmitry Yu. Zubarev, Dmitrij Rappoport, and Alán Aspuru-Guzik. Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle. Scientific Reports 5 (2015): 8009.
  20. Süleyman Er, Changwon Suh, Michael P. Marshak, and Alán Aspuru-Guzik. Computational design of molecules for an all-quinone redox flow battery. Chemical Science 6 (2015): 885-893.
  21. Jarrod R. McClean and Alán Aspuru-Guzik. Clock quantum Monte Carlo technique: An imaginary-time method for real-time quantum dynamics. Physical Review A 91, no. 1 (2015): 012311.
  22. 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, no. 2 (2015): 184-215.

2014
  1. 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. Understanding Polymorphism in Organic Semiconductor Thin Films Through Nanoconfinement. Journal of the American Chemical Society 136, no. 49 (2014): 17046-17057.
  2. David Tempel and Alán Aspuru-Guzik. The Kitaev–Feynman clock for open quantum systems. The New Journal of Physics 16, no. 11 (2014): 113066.
  3. Allan Johnson, Joel Yuen-Zhou, Alán Aspuru-Guzik, and Jacob Krich. Practical Witness for Electronic Coherences. Journal of Chemical Physics 141, no. 24 (2014): 244109.
  4. Jarrod R. McClean, Ryan Babbush, Peter J. Love, and Alán Aspuru-Guzik. Exploiting Locality in Quantum Computation for Quantum Chemistry. The Journal of Physical Chemistry Letters 5 (2014): 4368-4380.
  5. Joel Yuen-Zhou, Semion S. Saikin, Norman Y. Yao, and Alán Aspuru-Guzik. Topologically protected excitons in porphyrin thin films. Nature Materials 13, no. 11 (2014): 1026-1032.
  6. Joonsuk Huh, Sarah Mostame, Takatoshi Fujita, Man-Hong Yung, and Alán Aspuru-Guzik. Linear-algebraic bath transformation for simulating complex open quantum systems. The New Journal of Physics 16, no. 12 (2014): 123008.
  7. David Coles, Yanshen Yang, Yaya Wang, Richard Grant, Robert Taylor, Semion Saikin, Alán Aspuru-Guzik, David Lidzey, Joseph Tang, and Jason Smith. Strong coupling between the chlorosome of photosynthetic bacteria and a confined optical cavity mode. Nature Communications 5 (2014): 5561.
  8. Adrian Jinich, Dmitrij Rappoport, Ian Dunn, Benjamin Sanchez-Lengeling, Roberto Olivares-Amaya, Elad Noor, Arren Bar Even, and Alán Aspuru-Guzik. Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions. Scientific Reports 4 (2014): 7022.
  9. Christoph Kreisbeck, Tobias Kramer, and Alán 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, no. 9 (2014): 4045-4054.
  10. Jerry B. Cabalo, Semion K. Saikin, Erik D. Emmons, Dmitrij Rappoport, and Alán 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, no. 41 (2014): 9675-9686.
  11. Felipe Herrera, Borja Peropadre, Leonardo A. Pachon, Semion K. Saikin, and Alán Aspuru-Guzik. Quantum nonlinear optics with polar J-aggregates in microcavities. The Journal of Physical Chemistry Letters 5 (2014): 3708-3715.
  12. 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. Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors. Organic Electronics 15, no. 12 (2014): 3521-3528.
  13. James D. Whitfield, Man-Hong Yung, David G. Tempel, Sergio Boixo, and Alán Aspuru-Guzik. Computational complexity of time-dependent density functional theory. The New Journal of Physics 16, no. 8 (2014): 083035.
  14. Ryan Babbush, Peter J. Love, and Alán Aspuru-Guzik. Adiabatic Quantum Simulation of Quantum Chemistry. Scientific Reports 4 (2014): 6603.
  15. Joel Yuen-Zhou, Jacob J. Krich, Ivan Kassal, Allan S. Johnson, and Alán Aspuru-Guzik. Ultrafast Spectroscopy: Quantum information and wavepackets. IOP Publishing (2014).
  16. Stefanie Barz, Ivan Kassal, Martin Ringbauer, Yannick Ole Lipp, Borivoje Dakic, Alán Aspuru-Guzik, and Philip Walther. A two-qubit photonic quantum processor and its application to solving systems of linear equations. Scientific Reports 4 (2014): 6115.
  17. Alberto Peruzzo, Jarrod McClean, Peter Shadbolt, Man-Hong Yung, Xiao-Qi Zhou, Peter J. Love, Alán Aspuru-Guzik, and Jeremy L. O’Brien. A variational eigenvalue solver on a photonic quantum processor. Nature Communications 5 (2014): 4213.
  18. Dennis Sheberla, Lei Sun, Martin Blood-Forsythe, Süleyman Er, Casey Wade, Carl Brozek, Alán Aspuru-Guzik, and Mircea 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 136, no. 25 (2014): 8859-8862.
  19. Semion Saikin, Yadana Khin, Joonsuk Huh, Moataz Hannout, Yaya Wang, Farrokh Zare, Alán Aspuru-Guzik, and Joseph Tang. Chromatic acclimation and population dynamics of green sulfur bacteria grown with spectrally tailored light. Scientific Reports 4 (2014): 5057.
  20. Joel Yuen-Zhou, Dylan H. Arias, Dorthe M. Eisele, Colby P. Steiner, Jacob J. Krich, Moungi Bawendi, Keith A. Nelson, and Alán Aspuru-Guzik. Coherent exciton dynamics in supramolecular light-harvesting nanotubes revealed by ultrafast quantum process tomography. ACS Nano 8, no. 6 (2014): 5527-5534.
  21. Takatoshi Fujita, Joonsuk Huh, and Alan Aspuru-Guzik. A stochastic reorganizational bath model for electronic energy transfer. Journal of Chemical Physics 140, no. 24 (2014): 244103.
  22. Takatoshi Fujita, Joonsuk Huh, Semion K. Saikin, Jennifer C. Brookes, and Alán Aspuru-Guzik. Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur bacteria. Photosynthesis Research 120, no. 3 (2014): 273-289.
  23. Ryan Babbush, Alejandro Perdomo-Ortiz, Bryan O’Gorman, William Macready, and Alán Aspuru-Guzik. Construction of Energy Functions for Lattice Heteropolymer Models: Efficient Encodings for Constraint Satisfaction Programming and Quantum Annealing. Advances in Chemical Physics 155 (2014): 201-243.
  24. Stéphanie Valleau, Semion Saikin, Davood Ansari-Oghol-Beig, Masoud Rostami, Hossein Mosallaei, and Alán Aspuru-Guzik. Electromagnetic study of the chlorosome antenna complex of Chlorobium tepidum. ACS Nano 8, no. 4 (2014): 3884-3894.
  25. Sule Atahan-Evrenk and Alán Aspuru-Guzik. Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications. Topics in Current Chemistry (2014). (We also edited the volume.)
  26. Jonathan Welch, Daniel Greenbaum, Sarah Mostame, and Alán Aspuru-Guzik. Efficient Quantum Circuits for Diagonal Unitaries Without Ancillas. The New Journal of Physics 16, no. 3 (2014): 033040.
  27. Man-Hong Yung, James D. Whitfield, Sergio Boixo, David G. Tempel and Alán Aspuru-Guzik. Introduction to Quantum Algorithms for Physics and Chemistry. Advances in Chemical Physics 154 (2014): 67-106.
  28. Dmitrij Rappoport, Cooper J. Galvin, Dmitry Yu. Zubarev, and Alán Aspuru-Guzik. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry. Journal of Chemical Theory and Computation 10, no. 3 (2014): 897-907.
  29. Joonsuk Huh, Semion K. Saikin, Jennifer C. Brookes, Stéphanie Valleau, Takatoshi Fujita, and Alán Aspuru-Guzik. Atomistic Study of Energy Funneling in the Light-Harvesting Complex of Green Sulfur Bacteria. Journal of the American Chemical Society 136, no. 5 (2014): 2048-2057.
  30. Jin-Shi Xu, Man-Hong Yung, Xiao-Ye Xu, Sergio Boixo, Zheng-Wei Zhou, Chuan-Feng Li, Alán Aspuru-Guzik, and Guang-Can Guo. Demon-like Algorithmic Quantum Cooling and its Realization with Quantum Optics. Nature Photonics 8 (2014): 113-118. Featured in Nature Photonics News and Views.
  31. 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. Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project. Energy & Environmental Science 7, no. 2 (2014): 698-704.
  32. 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. A metal-free organic–inorganic aqueous flow battery. Nature 505 (2014): 195–198.
  33. Man-Hong Yung, Jorge Casanova, Antonio Mezzacapo, Jarrod McClean, Lucas Lamata, Alán Aspuru-Guzik, and Enrique Solano. From transistor to trapped-ion computers for quantum chemistry. Scientific Reports 4 (2014): 3589.

2013
  1. Ryan Babbush, Bryan O’Gorman, Alán Aspuru-Guzik. Resource Efficient Gadgets for Compiling Adiabatic Quantum Optimization Problems. Annalen der Physik 525, no. 10-11 (2013): 877-888.
  2. Davood Ansari-Oghol-Beig, Masoud Rostami, Ekaterina Chernobrovkina, Semion K. Saikin, Stéphanie Valleau, Hossein Mosallaei, and Alán Aspuru-Guzik. Parametric Hierarchical Matrix Approach for the Wideband Optical Response of Large-Scale Molecular Aggregates. Journal of Applied Physics 114, no. 16 (2013): 164315.
  3. Xavier Andrade and Alán 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, no. 10 (2013): 4360-4373.
  4. Ryan Babbush, John Parkhill, and Alán Aspuru-Guzik. Force-Field Functor Theory: Classical Force-Fields which Reproduce Equilibrium Quantum Distributions. Frontiers in Theoretical and Computational Chemistry 1, no. 26 (2013): 1-10.
  5. Jarrod R. McClean, John A. Parkhill, and Alán Aspuru-Guzik. Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics. Proceedings of the National Academy of Sciences 110, no. 41 (2013): 3901–3909.
  6. Riccardo Conte, Alán Aspuru-Guzik, and Michele Ceotto. Reproducing Deep Tunneling Splittings, Resonances and Quantum Frequencies in Vibrational Spectra from a Handful of Direct ab Initio Semiclassical Trajectories. The Journal of Physical Chemistry Letters 4 (2013): 3407-3412.
  7. 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. Temperature and carbon assimilation regulate the chlorosome biogenesis in green sulfur bacteria. Biophysical Journal 105, no. 6 (2013): 1346-1356.
  8. Carlos Amador-Bedolla, Roberto Olivares-Amaya, Johannes Hachmann, and Alán Aspuru-Guzik. Organic Photovoltaics. In Informatics for Materials Science and Engineering: Data-Driven Discovery for Accelerated Experimentation and Application: edited by Krishna Rajan, 423-442. Oxford, UK: Butterworth-Heinemann, 2013.
  9. 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. Confined organization of fullerene units along high polymer chains. Journal of Materials Chemistry C 1 (2013): 5747-5755.
  10. Julia Widom, Wonbae Lee, Alejandro Perdomo-Ortiz, Dmitrij Rappoport, Tadeusz Molinski, Alán Aspuru-Guzik, and Andrew Marcus. Temperature-Dependent Conformations of a Membrane Supported ‘Zinc Porphyrin Tweezer’ by 2D Fluorescence Spectroscopy. The Journal of Physical Chemistry A 117, no. 29 (2013): 6171-6184.
  11. 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. Effects of Odd-Even Side Chain Length of Alkyl-Substituted Diphenyl-bithiophenes on First Monolayer Thin Film Packing Structure. Journal of the American Chemical Society 135, no. 30 (2013): 11006-11014.
  12. Christoph Kreisbeck, Tobias Kramer, and Alán Aspuru-Guzik. Disentangling Electronic and Vibronic Coherences in Two-Dimensional Echo Spectra. The Journal of Physical Chemistry B 117, no. 32 (2013): 9380-9385.
  13. Joel Yuen-Zhou and Alán Aspuru-Guzik. Remarks on Time-Dependent [Current]-Density Functional Theory for Open Quantum Systems. Physical Chemistry Chemical Physics 15, no. 30 (2013): 12626-12636.
  14. Semion K. Saikin, Alexander Eisfeld, Stéphanie Valleau, and Alán Aspuru-Guzik. Photonics meets excitonics: natural and artificial molecular aggregates. Nanophotonics 2, no. 1 (2013): 21-38.
  15. 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 isoxanthoptherin (6-MI) — a fluorescent analog of the nucleic acid base guanine. Nucleic Acids Research 41, no. 2 (2013): 995-1004.
  16. James D. Whitfield, Peter J. Love, and Alán Aspuru-Guzik. Computational complexity in electronic structure. Physical Chemistry Chemical Physics 15, no. 2 (2013): 397-411.

2012
  1. Kavan Modi, César A. Rodríguez-Rosario, and Alán Aspuru-Guzik. Positivity in the presence of initial system-environment correlation. Physical Review A 86, no. 6 (2012): 064102.
  2. Stéphanie Valleau, Alex Eisfeld, and Alán Aspuru-Guzik. On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations. Journal of Chemical Physics 137, no. 22 (2012): 224103.
    Click here to download the spectral densities of the Fenna-Matthews-Olsen (FMO) complex computed in this paper.
  3. N. Cody Jones, James D. Whitfield, Peter L. McMahon, Man-Hong Yung, Rodney Van Meter, Alán Aspuru-Guzik, and Yoshihisa Yamamoto. Faster quantum chemistry simulation on fault-tolerant quantum computers. The New Journal of Physics 14, no. 11 (2012): 115023.
  4. John A. Parkhill, Thomas Markovich, David G. Tempel, and Alán Aspuru-Guzik. A correlated-polaron electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer approximation. Journal of Chemical Physics 137, no. 22 (2012): 22A547.
  5. Sarah Mostame, Patrick Rebentrost, Alexander Eisfeld, Andrew J. Kerman, Dimitris I. Tsomokos, and Alán Aspuru-Guzik. Quantum simulator of an open quantum system using superconducting qubits: exciton transport in photosynthetic complexes. The New Journal of Physics 14, no. 10 (2012): 105013.
  6. Jacob N. Sanders, Semion K. Saikin, Sarah Mostame, Xavier Andrade, Julia R. Widom, Andrew H. Marcus, and Alán Aspuru-Guzik. Compressed sensing for multidimensional spectroscopy experiments. The Journal of Physical Chemistry Letters 3 (2012): 2697-2702.
  7. Sangwoo Shim and Alán Aspuru-Guzik. Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bath. Journal of Chemical Physics 137, no. 22 (2012): 22A538.
  8. Alejandro Perdomo-Ortiz, Julia R. Widom, Geoffrey A. Lott, Alán Aspuru-Guzik, and Andrew 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, no. 35 (August 2012): 10757–10770.
  9. Xavier Andrade, Jacob N. Sanders, and Alán Aspuru-Guzik. Application of compressed sensing to the simulation of atomic systems. Proceedings of the National Academy of Sciences 109, no. 35 (August 2012): 13928-13933.
  10. Takatoshi Fujita, Jennifer C. Brookes, Semion K. Saikin, and Alán Aspuru-Guzik. Memory-assisted exciton diffusion in the chlorosome light-harvesting antenna of green sulfur bacteria. The Journal of Physical Chemistry Letters 3, no. 17 (August 2012): 2357-2361.
  11. Jing Zhu, Sabre Kais, Alán Aspuru-Guzik, Sam Rodriques, Ben Brock and Peter J. Love. Multipartite quantum entanglement evolution in photosynthetic complexes. Journal of Chemical Physics 137, no. 7 (August 2012): 074112.
  12. Alejandro Perdomo-Ortiz, Neil Dickson, Marshall Drew-Brook, Geordie Rose, and Alán Aspuru-Guzik. Finding low-energy conformations of lattice protein models by quantum annealing. Scientific Reports 2 (August 2012): 571.
  13. Alán Aspuru-Guzik. Book Review of Neither Physics nor Chemistry: A History of Quantum Chemistry (by Kostas Gavroglu and Ana Simões). Physics Today 65, no. 8 (August 2012): 52-53.
  14. Roshan L. Aggarwal, Lewis W. Farrar, John Parkhill, Alán Aspuru-Guzik, and Dennis 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, no. 7 (July 2012): 911–916.
  15. Roberto Olivares-Amaya, Dmitrij Rappoport, Philip Munoz, Paul Peng, Eric Mazur and Alán Aspuru-Guzik. Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS? The Journal of Physical Chemistry C 116, no. 29 (2012): 15568-15575.
  16. César A. Rodríguez-Rosario, Kavan Modi, Laura Mazzola, and Alán Aspuru-Guzik. Unification of witnessing initial system-environment correlations and witnessing non-Markovianity. Europhysics Letters 99, no. 2 (July 2012): 20010.
  17. Stéphanie Valleau, Semion K. Saikin, Man-Hong Yung and Alán Aspuru Guzik. Exciton transport in thin-film cyanine dye J-aggregates. Journal of Chemical Physics 137, no. 3 (July 2012): 034109.
  18. Jacob J. Krich, Bertrand I. Halperin and Alán Aspuru-Guzik. Nonradiative Lifetimes in Intermediate Band Materials — Absence of Lifetime Recovery. Journal of Applied Physics 112, no. 1 (July 2012): 013707.
  19. Joel Yuen-Zhou, Jacob J. Krich, and Alán Aspuru-Guzik. A Witness for Coherent Electronic vs Vibronic-Only Oscillations in Ultrafast Spectroscopy. Journal of Chemical Physics 136, no. 23 (June 2012): 234501.
  20. Takuya Kitagawa, Matthew A. Broome, Alessandro Fedrizzi, Mark S. Rudner, Erez Berg, Ivan Kassal, Alán Aspuru-Guzik, Eugene Demler and Andrew G. White. Observation of Topologically Protected Bound States in a One Dimensional Photonic System. Nature Communications 3 (April 2012): 882.
  21. Jingfu Zhang, Man-Hong Yung, Raymond Laflamme, Alán Aspuru-Guzik and Jonathan Baugh. Digital Quantum Simulation of the Statistical Mechanics of a Frustrated Magnet. Nature Communications 3 (April 2012): 880.
  22. Ivan Kassal and Alán Aspuru-Guzik. Environment-Assisted Quantum Transport in Ordered Systems. New Journal of Physics 14 (May 2012): 053041.
  23. David G. Tempel and Alán Aspuru-Guzik. Quantum Computing Without Wavefunctions: Time-Dependent Density Functional Theory for Universal Quantum Computation. Scientific Reports 2 (May 2012): 391.
  24. 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. Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The Octopus Project. Journal of Physics: Condensed Matter 24, no. 3 (May 2012): 233202. Also featured as Scientific Highlight of the Month, Psi-k Newsletter no. 110 (April 2012): 60-79.
  25. Alán Aspuru-Guzik and Philip Walther. Photonic Quantum Simulators. Nature Physics 8, no. 4 (April 2012): 285-291.
  26. John Parkhill, David G. Tempel and Alán Aspuru-Guzik. Exciton Coherence Lifetimes from Electronic Structure. Journal of Chemical Physics 136, no. 10 (March 2012): 104510.
  27. Filippo Caruso, Semion K. Saikin, Enrique Solano, Susana F. Huelga, Alán Aspuru-Guzik and Martin B. Plenio. Probing biological light-harvesting phenomena by optical cavities. Physical Review B 85, no. 12 (March 2012): 125424.
  28. Sangwoo Shim, Patrick Rebentrost, Stéphanie Valleau, and Alán Aspuru-Guzik. Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex. Biophysical Journal 102, no. 3 (February 2012): 649–660.
  29. Jatin Nathwani and Jason Blackstock, with contributions by Alán Aspuru-Guzik et al. Equinox Blueprint – Equinox 2030: A technological roadmap for a low-carbon, electrified future. Waterloo Global Science Initiative (2012).
  30. Roshan L. Aggarwal, Lewis W. Farrar, Semion K. Saikin, Xavier Andrade, Alán Aspuru-Guzik, and Dennis L. Polla. Measurement of the Absolute Raman Cross Section of the Optical Phonons in Type Ia Natural Diamond. Solid State Communications 152, no. 3 (February 2012): 204–209.
  31. Mark A. Watson, Dmitrij Rappoport, Elizabeth M. Y. Lee, Roberto Olivares-Amaya, and Alán Aspuru-Guzik. Electronic Structure Calculations in Arbitrary Electrostatic Environments. The Journal of Chemical Physics 136, no. 2 (January 9, 2012): 024101.
  32. Man-Hong Yung and Alán Aspuru-Guzik. A Quantum-quantum Metropolis Algorithm. Proceedings of the National Academy of Sciences 109, no. 3 (January 3, 2012): 754–759.
  33. Mark A. Watson, Kenta Hongo, Toshiaki Iitaka, and Alán 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.
  34. David G. Tempel, Joel Yuen-Zhou, and Alán 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
  1. 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. Tuning Charge Transport in Solution-sheared Organic Semiconductors Using Lattice Strain. Nature 480, no. 7378 (December 21, 2011): 504–508.
  2. Michele Ceotto, Gian Franco Tantardini, and Alán 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, no. 21 (December 6, 2011): 214108.
  3. Gerhard Ritschel, Jan Roden, Walter T. Strunz, Alán Aspuru-Guzik, and Alexander 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, no. 22 (November 17, 2011): 2912–2917.
  4. David G. Tempel and Alán 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, no. 1 (November 2011): 130–142.
  5. Joel Yuen-Zhou, Jacob J. Krich, Masoud Mohseni, and Alán Aspuru-Guzik. Quantum State and Process Tomography of Energy Transfer Systems via Ultrafast Spectroscopy. Proceedings of the National Academy of Sciences 108, no. 43 (October 12, 2011): 17615–17620.
  6. Xavier Andrade and Alán 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, no. 18 (October 2011): 183002.
  7. Roberto Olivares-Amaya, Carlos Amador-Bedolla, Johannes Hachmann, Sule Atahan-Evrenk, Roel S. Sánchez-Carrera, Leslie Vogt, and Alán Aspuru-Guzik. Accelerated Computational Discovery of High-performance Materials for Organic Photovoltaics by Means of Cheminformatics. Energy & Environmental Science 4, no. 12 (September 22, 2011): 4849.
  8. Geoffrey A. Lott, Alejandro Perdomo-Ortiz, James K. Utterback, Julia R. Widom, Alán Aspuru-Guzik, and Andrew 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, no. 40 (September 22, 2011): 16521–16526.
  9. Zhaokai Li, Man-Hong Yung, Hongwei Chen, Dawei Lu, James D. Whitfield, Xinhua Peng, Alán Aspuru-Guzik, and Jiangfeng Du. Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance. Scientific Reports 1 (September 9, 2011): 88.
  10. 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. 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, no. 17 (September 2011): 2241–2251.
  11. 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. From Computational Discovery to Experimental Characterization of a High Hole Mobility Organic Crystal. Nature Communications 2 (August 16, 2011): 437.
  12. John A. Parkhill, Dmitrij Rappoport, and Alán 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, no. 15 (August 4, 2011): 1849–1854.
  13. Michele Ceotto, Stéphanie Valleau, Gian Franco Tantardini, and Alán Aspuru-Guzik. First Principles Semiclassical Calculations of Vibrational Eigenfunctions. The Journal of Chemical Physics 134, no. 23 (June 17, 2011): 234103.
  14. Dmitrij Rappoport, Sangwoo Shim, and Alán Aspuru-Guzik. Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases. The Journal of Physical Chemistry Letters 2, no. 11 (June 2, 2011): 1254–1260.
  15. Jacob D. Biamonte, Ville Bergholm, James D. Whitfield, Joe Fitzsimons, and Alán Aspuru-Guzik. Adiabatic Quantum Simulators. AIP Advances 1, no. 2 (May 27, 2011): 022126.
  16. Ivan Kassal, James D. Whitfield, Alejandro Perdomo-Ortiz, Man-Hong Yung, and Alán Aspuru-Guzik. Simulating Chemistry Using Quantum Computers. Annual Review of Physical Chemistry 62, no. 1 (May 5, 2011): 185–207.
  17. Joel Yuen-Zhou and Alán Aspuru-Guzik. Quantum Process Tomography of Excitonic Dimers from Two-dimensional Electronic Spectroscopy. I. General Theory and Application to Homodimers. The Journal of Chemical Physics 134, no. 13 (April 7, 2011): 134505.
  18. Roberto Olivares-Amaya, Michael Stopa, Xavier Andrade, Mark A. Watson, and Alán Aspuru-Guzik. Anion Stabilization in Electrostatic Environments. The Journal of Physical Chemistry Letters 2, no. 7 (April 7, 2011): 682–688.
  19. Jacob Krich and Alán Aspuru-Guzik. Scaling and Localization Lengths of a Topologically Disordered System. Physical Review Letters 106, no. 15 (April 2011): 156405.
  20. Roshan L. Aggarwal, Lewis W. Farrar, Semion K. Saikin, Alán Aspuru-Guzik, Michael Stopa, and Dennis L. Polla. Measurement of the Absolute Raman Cross Section of the Optical Phonon in Silicon. Solid State Communications 151, no. 7 (April 2011): 553–556.
  21. James D. Whitfield, Jacob Biamonte, and Alán Aspuru-Guzik. Simulation of Electronic Structure Hamiltonians Using Quantum Computers. Molecular Physics 109, no. 5 (March 10, 2011): 735–750.
  22. Patrick Rebentrost and Alán Aspuru-Guzik. Communication: Exciton–phonon Information Flow in the Energy Transfer Process of Photosynthetic Complexes. The Journal of Chemical Physics 134, no. 10 (March 10, 2011): 101103.
  23. David G. Tempel, Mark A. Watson, Roberto Olivares-Amaya, and Alán Aspuru-Guzik. Time-dependent Density Functional Theory of Open Quantum Systems in the Linear-response Regime. The Journal of Chemical Physics 134, no. 7 (February 18, 2011): 074116.
  24. Jing Zhu, Sabre Kais, Patrick Rebentrost, and Alán Aspuru-Guzik. Modified Scaled Hierarchical Equation of Motion Approach for the Study of Quantum Coherence in Photosynthetic Complexes. The Journal of Physical Chemistry B 115, no. 6 (February 17, 2011): 1531–1537.
  25. César Rodríguez-Rosario, Gen Kimura, Hideki Imai, and Alán Aspuru-Guzik. Sufficient and Necessary Condition for Zero Quantum Entropy Rates Under Any Coupling to the Environment. Physical Review Letters 106, no. 5 (February 2011): 050403.
  26. Patrick Rebentrost, Sangwoo Shim, Joel Yuen-Zhou, and Alán Aspuru-Guzik. Characterization and Quantification of the Role of Coherence in Ultrafast Quantum Biological Experiments Using Quantum Master Equations, Atomistic Simulations, and Quantum Process Tomography. Procedia Chemistry 3, no. 1 (January 2011): 332–346.
  27. Carlos Amador Bedolla and Alán Aspuru-Guzik. La biología cuántica ¿un nuevo campo de la química? Educación Química 22 (2011): 8-11.

2010
  1. Man-Hong Yung, Daniel Nagaj, James Whitfield, and Alán Aspuru-Guzik. Simulation of Classical Thermal States on a Quantum Computer: A Transfer-matrix Approach. Physical Review A 82, no. 6 (December 2010): 060302.
  2. Roel S. Sánchez-Carrera, Sule Atahan, Joshua Schrier, and Alán Aspuru-Guzik. Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3- b  :2′3′- f ]thieno[3,2- b ]-thiophene Organic Semiconductor. The Journal of Physical Chemistry C 114, no. 5 (February 11, 2010): 2334–2340.
  3. Semion K. Saikin, Yizhuo Chu, Dmitrij Rappoport, Kenneth B. Crozier, and Alán Aspuru-Guzik. Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates. The Journal of Physical Chemistry Letters 1, no. 18 (September 16, 2010): 2740–2746.
  4. Patrick Rebentrost, Michael Stopa, and Alán Aspuru-Guzik. Förster Coupling in Nanoparticle Excitonic Circuits. Nano Letters 10, no. 8 (August 11, 2010): 2849–2856.
  5. Mark Watson, Roberto Olivares-Amaya, Richard G. Edgar, and Alán Aspuru-Guzik. Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units. Computing in Science & Engineering 12, no. 4 (July 2010): 40–51.
  6. Kenta Hongo, Mark A. Watson, Roel S. Sánchez-Carrera, Toshiaki Iitaka, and Alán Aspuru-Guzik. Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study. The Journal of Physical Chemistry Letters 1, no. 12 (June 17, 2010): 1789–1794.
  7. Matthew A. Broome, Alessandro Fedrizzi, Ben P. Lanyon, Ivan Kassal, Alán Aspuru-Guzik, and Andrew G. White. Discrete Single-Photon Quantum Walks with Tunable Decoherence. Physical Review Letters 104, no. 15 (April 2010): 153602.
  8. Alejandro Perdomo-Ortiz, Salvador E. Venegas-Andraca, and Alán Aspuru-Guzik. A Study of Heuristic Guesses for Adiabatic Quantum Computation. Quantum Information Processing 10, no. 1 (March 14, 2010): 33–52.
  9. Alejandro Perdomo-Ortiz, Leslie Vogt, Ali Najmaie, and Alán Aspuru-Guzik. Engineering Directed Excitonic Energy Transfer. Applied Physics Letters 96, no. 9 (March 4, 2010): 093114.
  10. Masoud Mohseni, Ali T. Rezakhani, Julio T. Barreiro, Paul G. Kwiat, and Alán Aspuru-Guzik. Quantum Process Estimation via Generic Two-body Correlations. Physical Review A 81, no. 3 (March 2010): 032102.
  11. Roel S. Sánchez-Carrera, M. Carmen Ruiz Delgado, Cristina Capel Ferrón, Reyes Malavé Osuna, Víctor Hernández, Juan T. López Navarrete, and Alán Aspuru-Guzik. Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study. Organic Electronics 11, no. 10 (October 2010): 1701–1712.
  12. James D. Whitfield, César A. Rodríguez-Rosario, and Alán Aspuru-Guzik. Quantum Stochastic Walks: A Generalization of Classical Random Walks and Quantum Walks. Physical Review A 81, no. 2 (February 2010): 022323.
  13. Roberto Olivares-Amaya, Mark A. Watson, Richard G. Edgar, Leslie Vogt, Yihan Shao, and Alán Aspuru-Guzik. Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library. Journal of Chemical Theory and Computation 6, no. 1 (January 12, 2010): 135–144.
  14. Ben P. Lanyon, James D. Whitfield, Geoff G. Gillett, Michael E. Goggin, Marcelo P. de Almeida, Ivan Kassal, Jacob D. Biamonte, Masoud Mohseni, Ben J. Powell, Marco Barbieri, Alán Aspuru-Guzik, and Andrew G. White Towards Quantum Chemistry on a Quantum Computer. Nature Chemistry 2, no. 2 (January 10, 2010): 106–111.
  15. Joel Yuen-Zhou, David G. Tempel, César A. Rodríguez-Rosario, and Alán Aspuru-Guzik. Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation. Physical Review Letters 104, no. 4 (January 2010): 043001.
  16. César A. Rodríguez-Rosario, Kavan Modi, and Alán Aspuru-Guzik. Linear Assignment Maps for Correlated System-environment States. Physical Review A 81, no. 1 (January 2010): 012313.

2009
  1. Ivan Kassal and Alán Aspuru-Guzik. Quantum Algorithm for Molecular Properties and Geometry Optimization. The Journal of Chemical Physics 131, no. 22 (December 8, 2009): 224102.
  2. Patrick Rebentrost, Rupak Chakraborty, and Alán Aspuru-Guzik. Non-Markovian Quantum Jumps in Excitonic Energy Transfer. The Journal of Chemical Physics 131, no. 18 (November 9, 2009): 184102.
  3. Semion K. Saikin, Roberto Olivares-Amaya, Dmitrij Rappoport, Michael Stopa, and Alán Aspuru-Guzik. On the Chemical Bonding Effects in the Raman Response: Benzenethiol Adsorbed on Silver Clusters. Physical Chemistry Chemical Physics 11, no. 41 (August 26, 2009): 9401.
  4. Alán Aspuru-Guzik. Quantum Information for Chemistry and Biology (Opinion Column). The Quantum Times, Newsletter of the Topical Group of Quantum Information, American Physical Society 4 (2009): 1-3.
  5. Patrick Rebentrost, Masoud Mohseni, and Alán Aspuru-Guzik. Role of Quantum Coherence and Environmental Fluctuations in Chromophoric Energy Transport. The Journal of Physical Chemistry B 113, no. 29 (July 23, 2009): 9942–9947.
  6. Michele Ceotto, Sule Atahan, Gian Franco Tantardini, and Alán Aspuru-Guzik. Multiple Coherent States for First-principles Semiclassical Initial Value Representation Molecular Dynamics. The Journal of Chemical Physics 130, no. 23 (June 19, 2009): 234113.
  7. Nicholas J. Ward, Ivan Kassal, and Alán Aspuru-Guzik. Preparation of Many-body States for Quantum Simulation. The Journal of Chemical Physics 130, no. 19 (May 18, 2009): 194105.
  8. Joel Yuen-Zhou, César Rodríguez-Rosario, and Alán Aspuru-Guzik. Time-dependent Current-density Functional Theory for Generalized Open Quantum Systems. Phys. Chem. Chem. Phys. 11, no. 22 (May 11, 2009): 4509–4522.
  9. Michele Ceotto, Sule Atahan, Sangwoo Shim, Gian Franco Tantardini, and Alán Aspuru-Guzik. First-principles Semiclassical Initial Value Representation Molecular Dynamics. Physical Chemistry Chemical Physics 11, no. 20 (March 26, 2009): 3861.
  10. Patrick Rebentrost, Masoud Mohseni, Ivan Kassal, Seth Lloyd, and Alán Aspuru-Guzik. Environment-assisted Quantum Transport. New Journal of Physics 11 (March 3, 2009): 033003.

2008
  1. Ivan Kassal, Stephen P. Jordan, Peter J. Love, Masoud Mohseni, and Alán Aspuru-Guzik. Polynomial-time Quantum Algorithm for the Simulation of Chemical Dynamics. Proceedings of the National Academy of Sciences 105, no. 48 (December 2, 2008): 18681 –18686.
  2. Masoud Mohseni, Ali T. Rezakhani, and Alán Aspuru-Guzik. Direct Estimation of Single- and Two-qubit Hamiltonians and Relaxation Rates. Physical Review A 77, no. 4 (April 22, 2008): 042320.
  3. Katherine Eremin, Jens Stenger, Jo‐Fan Huang, Alán Aspuru‐Guzik, Theodore Betley, Leslie Vogt, Ivan Kassal, Scott Speakman, and Narayan Khandekar. Examination of Pigments on Thai Manuscripts: The First Identification of Copper Citrate. Journal of Raman Spectroscopy 39, no. 8 (August 1, 2008): 1057–1065.
  4. Hefeng Wang, Sabre Kais, Alán Aspuru-Guzik, and Mark R. Hoffmann. Quantum Algorithm for Obtaining the Energy Spectrum of Molecular Systems. Phys. Chem. Chem. Phys. 10, no. 35 (July 22, 2008): 5388–5393.
  5. Alejandro Perdomo-Ortiz, Colin Truncik, Ivan Tubert-Brohman, Geordie Rose, and Alán Aspuru-Guzik. Construction of Model Hamiltonians for Adiabatic Quantum Computation and Its Application to Finding Low-energy Conformations of Lattice Protein Models. Physical Review A 78, no. 1 (July 11, 2008): 012320.
  6. Masoud Mohseni, Patrick Rebentrost, Seth Lloyd, and Alán Aspuru-Guzik. Environment-assisted Quantum Walks in Photosynthetic Energy Transfer. The Journal of Chemical Physics 129 (November 6, 2008): 174106.
  7. Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla, and Alán Aspuru-Guzik. Accelerating Resolution-of-the-Identity Second-Order Moller−Plesset Quantum Chemistry Calculations with Graphical Processing Units†. J. Phys. Chem. A 112, no. 10 (January 30, 2008): 2049–2057.
  8. Carlos Amador-Bedolla and Alán Aspuru-Guzik. Cuántica por cuántica: química cuántica por computadoras cuánticas. Educacion Quimica 19 (2008): 182-187.

Pre-2008
  1. Alán Aspuru-Guzik and Carlos Amador-Bedolla. Las computadoras cuánticas y la química cuántica. Anuario Latinoamericano de Educación Química XXII (2007): 242-251.
  2. Carlos Amador-Bedolla, Romelia Salomón-Ferrer, William A. Lester, José Alfredo Vázquez-Martínez, and Alán Aspuru-Guzik. Reagents for Electrophilic Amination: A Quantum Monte Carlo Study. The Journal of Chemical Physics 126 (2007): 204308.
  3. Brian Austin, Alán Aspuru-Guzik, Romelia Salomón-Ferrer, and William A. Lester. Linear-Scaling Evaluation of the Local Energy in Quantum Monte Carlo. In Advances in Quantum Monte Carlo, edited by James B. Anderson and Stuart M. Rothstein, 953:55–68. Washington, DC: American Chemical Society, 2006.
  4. Alán Aspuru-Guzik, A.C. Kollias, Romelia Salomón-Ferrer and William A. Lester. Quantum Monte Carlo: Theory and Applications to Atomic, Molecular and Nano Systems. In Handbook of Theoretical and Computational Nanotechnology 3, edited by M. Rieth and W. Schommers, 2005.
  5. Alán Aspuru-Guzik and William A. Lester. Quantum Monte Carlo: Theory and Application to Molecular Systems. In Advances in Quantum Chemistry, 49:209–226. Elsevier, 2005.
  6. Alán Aspuru-Guzik, Romelia Salomón-Ferrer, Brian Austin, Raul Perusquía-Flores, Mary A. Griffin, Ricardo A. Oliva, David Skinner, Dominik Domin, and William A. Lester. Zori 1.0: A Parallel Quantum Monte Carlo Electronic Structure Package. Journal of Computational Chemistry 26, no. 8 (June 2005): 856–862.
  7. Alán Aspuru-Guzik, Romelia Salomón-Ferrer, Brian Austin, and William A. Lester. A Sparse Algorithm for the Evaluation of the Local Energy in Quantum Monte Carlo. Journal of Computational Chemistry 26, no. 7 (May 2005): 708–715.
  8. Alán Aspuru-Guzik, Anthony D. Dutoi, Peter J. Love, and Martin Head-Gordon. Simulated Quantum Computation of Molecular Energies. Science 309, no. 5741 (September 9, 2005): 1704–1707.
  9. Alán Aspuru-Guzik and William A. Lester. Quantum Monte Carlo: Theory and Application to Molecular Systems. Proceedings of the International Conference on Computational and Mathematical Methods in Science and Engineering, CMMSE (2004).
  10. Alán Aspuru-Guzik, Ouafae El Akramine, Jeffrey C. Grossman, and William A. Lester. Quantum Monte Carlo for Electronic Excitations of Free-base Porphyrin. The Journal of Chemical Physics 120, no. 7 (2004): 3049.
  11. Alán Aspuru-Guzik and William A. Lester. Quantum Monte Carlo Methods for the Solution of the Schrödinger Equation for Molecular Systems. Handbook of Numerical Analysis 10 (December 1, 2003): 485–535.
  12. Alán Aspuru-Guzik, Malvin H. Kalos, and William A. Lester. Fermion Monte Carlo Study of the Beryllium Atom. 690:371–373. AIP, 2003.
  13. Ivan Ovcharenko, Alán Aspuru-Guzik, and William A. Lester. Soft Pseudopotentials for Efficient Quantum Monte Carlo Calculations: From Be to Ne and Al to Ar. The Journal of Chemical Physics 114, no. 18 (2001): 7790.
  14. Alán Aspuru-Guzik. El Sueño De La Química (The Dream of Chemistry). Educación Química 6 (1995): 240.