Alán Aspuru-Guzik

发表

TDDFT in massively parallel computer architectures: the OCTOPUS project

Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, 2012 .

Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space pdf

Alán Aspuru-Guzik, Pascal Friederich, AkshatKumar Nigam, 2020, ICLR.

Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods and Artificial Intelligence.

Alán Aspuru-Guzik, Kristin A. Persson, Alán Aspuru-Guzik, 2018 .

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

Alán Aspuru-Guzik, Edward O. Pyzer-Knapp, Changwon Suh, 2015 .

Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery

Alán Aspuru-Guzik, Semion K. Saikin, Christoph Kreisbeck, 2018, Expert opinion on drug discovery.

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Alán Aspuru-Guzik, J. Ilja Siepmann, Maciej Haranczyk, 2019, Crystal Growth & Design.

Machine Learning and Big-Data in Computational Chemistry

Alán Aspuru-Guzik, Rafael Gómez-Bombarelli, Alán Aspuru-Guzik, 2020, Handbook of Materials Modeling.

Convolutional Networks on Graphs for Learning Molecular Fingerprints

Alán Aspuru-Guzik, Ryan P. Adams, David Duvenaud, 2015, NIPS.

A DNA-Based Building Block for Designer Excitonic Circuits

Alán Aspuru-Guzik, Mark Bathe, Su Lin, 2016 .

ChemOS: An orchestration software to democratize autonomous discovery

Alán Aspuru-Guzik, Christoph Kreisbeck, Loïc M Roch, 2020, PloS one.

Generator evaluator-selector net: a modular approach for panoptic segmentation pdf

Alán Aspuru-Guzik, Sagi Eppel, Alán Aspuru-Guzik, 2019, ArXiv.

ChemOS: An orchestration software to democratize autonomous discovery

Alán Aspuru-Guzik, Florian Häse, Loïc M. Roch, 2020, PLoS ONE.

Hybrid quantum-classical schemes for generative adversarial learning: HQGANs

Alán Aspuru-Guzik, Jhonathan Romero, Alán Aspuru-Guzik, 2019 .

A sparse algorithm for the evaluation of the local energy in quantum Monte Carlo

Alán Aspuru-Guzik, Brian Austin, William A. Lester, 2005, J. Comput. Chem..

A machine learning workflow for molecular analysis: application to melting points

Alán Aspuru-Guzik, Juan J. de Pablo, Venkatram Vishwanath, 2020, Mach. Learn. Sci. Technol..

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Mark A Watson, 2010, Computing in Science & Engineering.

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Carlos Amador-Bedolla, 2011 .

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

Alán Aspuru-Guzik, Christoph Kreisbeck, Roland Lindh, 2017, ACS central science.

Inverse molecular design using machine learning: Generative models for matter engineering

Alán Aspuru-Guzik, Benjamin Sanchez-Lengeling, Alán Aspuru-Guzik, 2018, Science.

Quantum chemistry reveals thermodynamic principles of redox biochemistry

Alán Aspuru-Guzik, Sung-Jin Kim, Elad Noor, 2018, PLoS Comput. Biol..

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Carlos Amador-Bedolla, 2011 .

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Richard G. Edgar, 2010, Computing in Science & Engineering.

Reinforced Adversarial Neural Computer for de Novo Molecular Design

Alán Aspuru-Guzik, Evgeny Putin, Benjamin Sanchez-Lengeling, 2018, J. Chem. Inf. Model..

Bayesian network structure learning using quantum annealing

Alán Aspuru-Guzik, Ryan Babbush, Bryan O'Gorman, 2014, The European Physical Journal Special Topics.

SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry pdf

Alán Aspuru-Guzik, Pascal Friederich, AkshatKumar Nigam, 2019, ArXiv.

Turbocharged molecular discovery of OLED emitters: from high-throughput quantum simulation to highly efficient TADF devices

Alán Aspuru-Guzik, Jorge Aguilera-Iparraguirre, Rafael Gómez-Bombarelli, 2016, Organic Photonics + Electronics.

Quantum Neuron: an elementary building block for machine learning on quantum computers pdf

Alán Aspuru-Guzik, Yudong Cao, Gian Giacomo Guerreschi, 2017, ArXiv.

Learning More, with Less

Alán Aspuru-Guzik, Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik, 2017, ACS central science.

Artificial Spiking Quantum Neural Networks

Alán Aspuru-Guzik, Peter Wittek, L. B. Kristensen, 2020 .

The Harvard organic photovoltaic dataset

Alán Aspuru-Guzik, Edward O. Pyzer-Knapp, Kewei Li, 2016, Scientific Data.

First-principles screening and design of organic photovoltaic materials on the World Community Grid

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Johannes Hachmann, 2010 .

Faster than classical quantum algorithm for dense formulas of exact satisfiability and occupation problems pdf

Alán Aspuru-Guzik, Gian Giacomo Guerreschi, Salvatore Mandrà, 2015, New Journal of Physics.

Variational Quantum Factoring

Alán Aspuru-Guzik, Yudong Cao, Jonathan Olson, 2018, QTOP@NetSys.

Data-science driven autonomous process optimization

Alán Aspuru-Guzik, Florian Häse, Loïc M. Roch, 2020, Communications Chemistry.

Computational complexity of time-dependent density functional theory pdf

Alán Aspuru-Guzik, James D. Whitfield, M.-H. Yung, 2013, ArXiv.

Designing and understanding light-harvesting devices with machine learning

Alán Aspuru-Guzik, Pascal Friederich, Loïc M Roch, 2020, Nature Communications.

ASCR Workshop on Quantum Computing for Science

Travis S. Humble, Alán Aspuru-Guzik, Andrew J. Landahl, 2015 .

Accelerating the discovery of materials for clean energy in the era of smart automation

Alán Aspuru-Guzik, Semion K. Saikin, Christoph J. Brabec, 2018, Nature Reviews Materials.

Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories

Alán Aspuru-Guzik, Loïc M Roch, Florian Häse, 2018, Chemical science.

Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance

Alán Aspuru-Guzik, Hongwei Chen, Dawei Lu, 2011, Scientific reports.

A study of heuristic guesses for adiabatic quantum computation

Alán Aspuru-Guzik, Alejandro Perdomo-Ortiz, Salvador E. Venegas-Andraca, 2008, Quantum Inf. Process..

Exploiting Locality in Quantum Computation for Quantum Chemistry.

Alán Aspuru-Guzik, Ryan Babbush, Jarrod R McClean, 2014, The journal of physical chemistry letters.

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

Alán Aspuru-Guzik, Zhenan Bao, Süleyman Er, 2014 .

Materials Acceleration Platforms: On the way to autonomous experimentation

Alán Aspuru-Guzik, Benjamin Sanchez-Lengeling, Hermann Tribukait, 2020 .

Potential of quantum computing for drug discovery

Alán Aspuru-Guzik, Yudong Cao, Jhonathan Romero, 2018, IBM J. Res. Dev..

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Alán Aspuru-Guzik, Sergey I. Nikolenko, Alex Zhavoronkov, 2018, Frontiers in Pharmacology.

The Harvard Clean Energy Project: High-throughput screening of organic photovoltaic materials using first-principles electronic structure theory

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Carlos Amador-Bedolla, 2012 .

The Harvard Clean Energy Project: High-throughput screening of organic photovoltaic materials using cheminformatics, machine learning, and pattern recognition

Alán Aspuru-Guzik, Sergio Boixo, Roberto Olivares-Amaya, 2012 .

qHiPSTER: The Quantum High Performance Software Testing Environment pdf

Alán Aspuru-Guzik, Mikhail Smelyanskiy, Nicolas P. D. Sawaya, 2016, ArXiv.

Emulation of complex open quantum systems using superconducting qubits

Alán Aspuru-Guzik, Christoph Kreisbeck, Andrew J. Kerman, 2017, Quantum Inf. Process..

Characterization of Training Circuits for Hybrid Quantum-Classical Algorithms

Alán Aspuru-Guzik, Sukin Sim, Peter Johnson, 2019 .

qTorch: The quantum tensor contraction handler

Alán Aspuru-Guzik, Yudong Cao, Nicolas P. D. Sawaya, 2017, PloS one.

The Harvard Clean Energy Project. Large-scale computational screening and design of molecular motifs for organic photovoltaics on the World Community Grid

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Carlos Amador-Bedolla, 2011 .

Neural Networks for the Prediction of Organic Chemistry Reactions

Alán Aspuru-Guzik, David Duvenaud, Jennifer N. Wei, 2016, ACS central science.

Reply to ‘Assessing the impact of generative AI on medicinal chemistry’

Alán Aspuru-Guzik, Alex Zhavoronkov, Alán Aspuru-Guzik, 2020, Nature Biotechnology.

ORGANIC (1).pdf

Alán Aspuru-Guzik, Benjamin Sanchez-Lengeling, C Outeiral, 2017 .

Inverse Design of Solid-State Materials via a Continuous Representation

Alán Aspuru-Guzik, John M. Gregoire, Jae-Hoon Kim, 2019, Matter.

A Machine Learning Approach to Superconducting Circuit Design

Alán Aspuru-Guzik, Simon Gustavsson, Florian Häse, 2018 .

Compressed Sensing for Multidimensional Spectroscopy Experiments.

Xavier Andrade, Alán Aspuru-Guzik, Jacob N Sanders, 2012, The journal of physical chemistry letters.

Zori 1.0: A parallel quantum Monte Carlo electronic structure package

Alán Aspuru-Guzik, David Skinner, Brian Austin, 2005, J. Comput. Chem..

The Matter Simulation (R)evolution

Alán Aspuru-Guzik, Roland Lindh, Markus Reiher, 2018, ACS central science.

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry.

Alán Aspuru-Guzik, Dmitrij Rappoport, Alán Aspuru-Guzik, 2019, Journal of chemical theory and computation.

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.

Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, 2015, Physical chemistry chemical physics : PCCP.

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes

Alán Aspuru-Guzik, Sungjin Kim, Adrián Jinich, 2017, J. Chem. Inf. Model..

A two-qubit photonic quantum processor and its application to solving systems of linear equations

Alán Aspuru-Guzik, Philip Walther, Borivoje Dakić, 2014, Scientific Reports.

Next-Generation Experimentation with Self-Driving Laboratories

Alán Aspuru-Guzik, Florian Häse, Loïc M. Roch, 2019, Trends in Chemistry.

ChemOS: Orchestrating autonomous experimentation

Alán Aspuru-Guzik, Florian Häse, Teresa Tamayo-Mendoza, 2018, Science Robotics.

Ultrafast Spectroscopy: Quantum information and wavepackets

Alán Aspuru-Guzik, Jacob J. Krich, Allan S. Johnson, 2014 .

An artificial spiking quantum neuron pdf

Alán Aspuru-Guzik, Peter Wittek, L. B. Kristensen, 2019, npj Quantum Information.

Quantum Computing Without Wavefunctions: Time-Dependent Density Functional Theory for Universal Quantum Computation

Alán Aspuru-Guzik, David G. Tempel, Alán Aspuru-Guzik, 2011, Scientific Reports.

Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

Xavier Andrade, Alán Aspuru-Guzik, Alán Aspuru-Guzik, 2013, Journal of chemical theory and computation.

Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations

Xavier Andrade, Alán Aspuru-Guzik, Jacob N. Sanders, 2015, ACS central science.

Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models pdf

Alán Aspuru-Guzik, Gabriel Lima Guimaraes, Benjamin Sanchez-Lengeling, 2017, ArXiv.

Machine Learning for Materials and Chemicals Discovery.

Alán Aspuru-Guzik, Alán Aspuru-Guzik, 2017 .

Benchmarking compressed sensing, super-resolution, and filter diagonalization

Alán Aspuru-Guzik, Samuel M. Blau, Jacob N. Sanders, 2015 .

Beyond Ternary OPV: High‐Throughput Experimentation and Self‐Driving Laboratories Optimize Multicomponent Systems

Alán Aspuru-Guzik, Jens Hauch, Loïc M Roch, 2019, Advanced materials.

Adiabatic Quantum Simulation of Quantum Chemistry

Alán Aspuru-Guzik, Ryan Babbush, Peter J. Love, 2013, Scientific Reports.

Computational Complexity in Electronic Structure

Alán Aspuru-Guzik, James D. Whitfield, Peter J. Love, 2012, Physical chemistry chemical physics : PCCP.

ERRATUM: Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance

Alán Aspuru-Guzik, Dawei Lu, Hongwei Chen, 2012, Scientific Reports.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Quantum Chemistry in the Age of Quantum Computing.

Alán Aspuru-Guzik, Borja Peropadre, Nicolas P. D. Sawaya, 2018, Chemical reviews.

Parallel and Distributed Thompson Sampling for Large-scale Accelerated Exploration of Chemical Space

Alán Aspuru-Guzik, James Requeima, Edward O. Pyzer-Knapp, 2017, ICML.

clean energy materials innovation challenge

Alán Aspuru-Guzik, Tejs Vegge, Kristian Sommer Thygesen, 2018 .

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

Alán Aspuru-Guzik, Ryan P. Adams, David Duvenaud, 2016, ACS central science.

Chapter 13:Computational Discovery of Organic LED Materials

Alán Aspuru-Guzik, Rafael Gómez-Bombarelli, 2018 .

Conceptual Understanding through Efficient Automated Design of Quantum Optical Experiments

Alán Aspuru-Guzik, Mario Krenn, Jakob S. Kottmann, 2020, Physical Review X.

Conceptual Understanding through Efficient Automated Design of Quantum Optical Experiments

Alán Aspuru-Guzik, Mario Krenn, Nora Tischler, 2020, Physical Review X.

Inverse design of nanoporous crystalline reticular materials with deep generative models

Alán Aspuru-Guzik, Randall Q. Snurr, Tom K. Woo, 2021, Nat. Mach. Intell..

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Alán Aspuru-Guzik, Robert Pollice, Gabriel dos Passos Gomes, 2020, Trends in Chemistry.

A molecular computing approach to solving optimization problems via programmable microdroplet arrays

Alán Aspuru-Guzik, Yudong Cao, Leroy Cronin, 2021 .

Routescore: Punching the Ticket to More Efficient Materials Development

Alán Aspuru-Guzik, Cyrille Lavigne, Riley J. Hickman, 2021, ACS central science.

LabPics dataset for visual understanding of Medical and Chemistry Labs

Alán Aspuru-Guzik, Sagi Eppel, Haoping Xu, 2021 .

Data-Driven Strategies for Accelerated Materials Design

Alán Aspuru-Guzik, AkshatKumar Nigam, Mario Krenn, 2021, Accounts of chemical research.

Automated design of superconducting circuits and its application to 4-local couplers

Alán Aspuru-Guzik, Florian Häse, William D. Oliver, 2021 .

MPGVAE: improved generation of small organic molecules using message passing neural nets

Alán Aspuru-Guzik, Daniel Flam-Shepherd, Tony C. Wu, 2021, Mach. Learn. Sci. Technol..

Efficiency of energy funneling in the photosystem II supercomplex of higher plants† †Electronic supplementary information (ESI) available: The ESI contains the parameters for the used spectral densities and details the convergence of HEOM. See DOI: 10.1039/c5sc04296h

Alán Aspuru-Guzik, Christoph Kreisbeck, Alán Aspuru-Guzik, 2015, Chemical science.

Conformation of self-assembled porphyrin dimers in liposome vesicles by phase-modulation 2D fluorescence spectroscopy

Alán Aspuru-Guzik, Alejandro Perdomo-Ortiz, Andrew H Marcus, 2011, Proceedings of the National Academy of Sciences.

Topologically protected excitons in porphyrin thin films.

Alán Aspuru-Guzik, Joel Yuen-Zhou, Semion K Saikin, 2014, Nature materials.

Machine learning exciton dynamics

Alán Aspuru-Guzik, Edward O. Pyzer-Knapp, Florian Häse, 2015, Chemical science.

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.

Alán Aspuru-Guzik, Mark A Watson, Dage Sundholm, 2015, Journal of chemical theory and computation.

Design Principles and Top Non-Fullerene Acceptor Candidates for Organic Photovoltaics

Alán Aspuru-Guzik, Benjamin Sanchez-Lengeling, Alán Aspuru-Guzik, 2017 .

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.

Alán Aspuru-Guzik, Nicolas P. D. Sawaya, Sule Atahan-Evrenk, 2016, The journal of physical chemistry letters.

Neither Physics nor Chemistry: A History of Quantum Chemistry

Alán Aspuru-Guzik, 2012 .

Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics

Alán Aspuru-Guzik, Jarrod R McClean, John A. Parkhill, 2013, Proceedings of the National Academy of Sciences.

Renewables need a grand-challenge strategy

Alán Aspuru-Guzik, Edward H. Sargent, Richard Cogdell, 2016, Nature.

Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes.

Alán Aspuru-Guzik, Tobias Kramer, Christoph Kreisbeck, 2014, Journal of chemical theory and computation.

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2′3′-f]thieno[3,2-b]-thiophene Organic Semiconductor

Alán Aspuru-Guzik, Joshua Schrier, Sule Atahan, 2010, The Journal of Physical Chemistry C.

Accelerating Resolution-ofthe-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units

Alán Aspuru-Guzik, Yihan Shao, Roberto Olivares-Amaya, 2007 .

Efficient photon triplet generation in integrated nanophotonic waveguides.

Alán Aspuru-Guzik, Eric Mazur, Gian Giacomo Guerreschi, 2016, Optics express.

Faster quantum chemistry simulation on fault-tolerant quantum computers

Alán Aspuru-Guzik, Rodney Van Meter, Peter L. McMahon, 2012 .

Electronic structure calculations in arbitrary electrostatic environments.

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Mark A Watson, 2012, The Journal of chemical physics.

Use machine learning to find energy materials

Alán Aspuru-Guzik, Yoshua Bengio, Jennifer N. Wei, 2017, Nature.

Aspuru-Guzik A.: Quantum algorithm for molecular properties and geometry optimization. J. Chem. Phys. 131, 224102

Alán Aspuru-Guzik, Ivan Kassal, 2009 .

Hydrogen-bonded diketopyrrolopyrrole (DPP) pigments as organic semiconductors

Alán Aspuru-Guzik, Niyazi Serdar Sariciftci, Uwe Monkowius, 2014, Organic electronics.

Exciton-Phonon Information Flow in the Energy Transfer Process of Photosynthetic Complexes

Alán Aspuru-Guzik, Patrick Rebentrost, Alán Aspuru-Guzik, 2010, 1011.3809.

Prediction and Calculation of Crystal Structures: Methods and Applications

Alán Aspuru-Guzik, Sule Atahan-Evrenk, C. S. Adjiman, 2014 .

High electrical conductivity in Ni₃(2,3,6,7,10,11-hexaiminotriphenylene)₂, a semiconducting metal-organic graphene analogue.

Alán Aspuru-Guzik, Süleyman Er, Dennis Sheberla, 2014, Journal of the American Chemical Society.

Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories.

Alán Aspuru-Guzik, Michele Ceotto, Riccardo Conte, 2013, The journal of physical chemistry letters.

Coherent exciton dynamics in supramolecular light-harvesting nanotubes revealed by ultrafast quantum process tomography.

Alán Aspuru-Guzik, Moungi G Bawendi, Joel Yuen-Zhou, 2013, ACS nano.

Alkaline Benzoquinone Aqueous Flow Battery for Large‐Scale Storage of Electrical Energy

Alán Aspuru-Guzik, Roy G. Gordon, Michael J. Aziz, 2018 .

Uncertainty of Prebiotic Scenarios: The Case of the Non-Enzymatic Reverse Tricarboxylic Acid Cycle

Alán Aspuru-Guzik, Dmitrij Rappoport, Dmitry Yu Zubarev, 2015, Scientific Reports.

The 2019 materials by design roadmap

Aron Walsh, Alán Aspuru-Guzik, Lubos Mitas, 2018, Journal of physics D: Applied physics.

Fast delocalization leads to robust long-range excitonic transfer in a large quantum chlorosome model.

Alán Aspuru-Guzik, Nicolas P. D. Sawaya, Joonsuk Huh, 2015, Nano letters.

Theoretical characterization of excitation energy transfer in chlorosome light-harvesting antennae from green sulfur bacteria

Alán Aspuru-Guzik, Semion K. Saikin, Joonsuk Huh, 2013, Photosynthesis Research.

Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation.

Alán Aspuru-Guzik, Mikhail Smelyanskiy, Nicolas P. D. Sawaya, 2016, Journal of chemical theory and computation.

Quantum Computing Resource Estimate of Molecular Energy Simulation

Alán Aspuru-Guzik, James D. Whitfield, Jacob Biamonte, 2010 .

Quantum process tomography of excitonic dimers from two-dimensional electronic spectroscopy. I. General theory and application to homodimers.

Alán Aspuru-Guzik, Joel Yuen-Zhou, Alán Aspuru-Guzik, 2011, The Journal of chemical physics.

Absence of Selection for Quantum Coherence in the Fenna–Matthews–Olson Complex: A Combined Evolutionary and Excitonic Study

Alán Aspuru-Guzik, Eugene I. Shakhnovich, Florian Häse, 2017, ACS central science.

Measurement of the absolute Raman cross section of the optical phonons in type Ia natural diamond

Xavier Andrade, Alán Aspuru-Guzik, Semion K. Saikin, 2012 .

Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria.

Alán Aspuru-Guzik, Jennifer C. Brookes, Takatoshi Fujita, 2012, The journal of physical chemistry letters.

From computational discovery to experimental characterization of a high hole mobility organic crystal

Alán Aspuru-Guzik, Zhenan Bao, Rajib Mondal, 2011, Nature communications.

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

Xavier Andrade, Joseba Alberdi-Rodriguez, David A. Strubbe, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Proposal for Microwave Boson Sampling.

Alán Aspuru-Guzik, Gian Giacomo Guerreschi, Borja Peropadre, 2015, Physical review letters.

Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement

Alán Aspuru-Guzik, Dmitrij Rappoport, John Parkhill, 2011 .

Exponentially more precise quantum simulation of fermions II: Quantum chemistry in the CI matrix representation

Alán Aspuru-Guzik, Ryan Babbush, Dominic W. Berry, 2015 .

Tuning charge transport in solution-sheared organic semiconductors using lattice strain

Alán Aspuru-Guzik, Zhenan Bao, Sang Yoon Lee, 2011, Nature.