Publications

2013 | 2012 | 2011 | 2010 | 2009 | 2008 | Pre-2008

Alán’s Google Scholar profile

Recent Submissions and Preprints
  1. 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. Preprint: arXiv:1304.4902.
  2. 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 quantum processor. Preprint: arXiv:1304.3061.
  3. Stefanie Barz, Ivan Kassal, Martin Ringbauer, Yannick Ole Lipp, Borivoje Dakic, Alán Aspuru-Guzik, and Philip Walther. Solving systems of linear equations on a quantum computer. Preprint: arXiv:1302.1210.
  4. 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 (2013). Just Accepted.
  5. Hylke B. Akkerman, Stefan Mannsfeld, Ananth Kaushik, Eric Verploegen, Luc Burnier, Arjan Zoombelt, 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. Submitted (2013).
  6. Jarrod R. McClean, John A. Parkhill, and Alán Aspuru-Guzik. Feynman’s clock, a new variational principle, and quantum time-orbitals. Submitted (2012). Preprint: arXiv:1301.2326.
  7. 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. Submitted (2012). Preprint: arXiv:1211.3422.
  8. 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. Preprint: arXiv:1208.2256.
  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. Submitted (2012).
  10. 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 (2012). In Press. Preprint: arXiv:1203.1331.

2013
  1. 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.
  2. 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.
  3. 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.