Articles with public access mandates - Alan Aspuru-GuzikLearn more
Not available anywhere: 21
Review
Machine-learned potentials for next-generation matter simulations
P Friederich, F Häse, J Proppe, A Aspuru-Guzik
Nature Materials 20 (6), 750-761, 2021
Mandates: Swiss National Science Foundation, European Commission
Review
Nanoparticle synthesis assisted by machine learning
H Tao, T Wu, M Aldeghi, TC Wu, A Aspuru-Guzik, E Kumacheva
Nature reviews materials 6 (8), 701-716, 2021
Mandates: US Department of Defense, Natural Sciences and Engineering Research Council …
Review
Learning from the harvard clean energy project: The use of neural networks to accelerate materials discovery
EO Pyzer‐Knapp, K Li, A Aspuru‐Guzik
Advanced Functional Materials 25 (41), 6495-6502, 2015
Mandates: US Department of Energy
Review
Machine learning directed drug formulation development
P Bannigan, M Aldeghi, Z Bao, F Häse, A Aspuru-Guzik, C Allen
Advanced Drug Delivery Reviews 175, 113806, 2021
Mandates: US Department of Defense, Natural Sciences and Engineering Research Council …
Review
ChemOS: orchestrating autonomous experimentation
LM Roch, F Häse, C Kreisbeck, T Tamayo-Mendoza, LPE Yunker, ...
Science Robotics 3 (19), eaat5559, 2018
Mandates: US National Science Foundation, Natural Sciences and Engineering Research …
Review
Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins
S Chandrasekaran, M Aghtar, S Valleau, A Aspuru-Guzik, ...
The Journal of Physical Chemistry B 119 (31), 9995-10004, 2015
Mandates: US Department of Energy, German Research Foundation
Review
Introducing a new potential figure of merit for evaluating microstructure stability in photovoltaic polymer-fullerene blends
JD Perea, S Langner, M Salvador, B Sanchez-Lengeling, N Li, C Zhang, ...
The Journal of Physical Chemistry C 121 (33), 18153-18161, 2017
Mandates: US Department of Energy, German Research Foundation, Fundação para a Ciência …
Review
Revolutionizing drug formulation development: the increasing impact of machine learning
Z Bao, J Bufton, RJ Hickman, A Aspuru-Guzik, P Bannigan, C Allen
Advanced Drug Delivery Reviews, 115108, 2023
Mandates: US Department of Defense, Natural Sciences and Engineering Research Council …
Review
Excitonics: a set of gates for molecular exciton processing and signaling
NPD Sawaya, D Rappoport, DP Tabor, A Aspuru-Guzik
ACS nano 12 (7), 6410-6420, 2018
Mandates: US National Science Foundation, US Department of Energy
Review
Oxidation of rubrene, and implications for device stability
JT Ly, SA Lopez, JB Lin, JJ Kim, H Lee, EK Burnett, L Zhang, ...
Journal of Materials Chemistry C 6 (14), 3757-3761, 2018
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Review
Machine learning and big-data in computational chemistry
R Gómez-Bombarelli, A Aspuru-Guzik
Handbook of Materials Modeling: Methods: Theory and Modeling, 1939-1962, 2020
Mandates: US Department of Energy
Review
Construction of the fock matrix on a grid-based molecular orbital basis using gpgpus
SA Losilla, MA Watson, A Aspuru-Guzik, D Sundholm
Journal of Chemical Theory and Computation 11 (5), 2053-2062, 2015
Mandates: Academy of Finland
Review
Palladium-Catalyzed Synthesis of Linked Bis-Heterocycles─ Synthesis and Investigation of Photophysical Properties
R Arora, B Mirabi, AG Durant, C Bozal-Ginesta, AD Marchese, ...
Journal of the American Chemical Society 145 (49), 26623-26631, 2023
Mandates: Natural Sciences and Engineering Research Council of Canada, European Commission
Review
Boramidine: A Versatile Structural Motif for the Design of Fluorescent Heterocycles
Y Lebedev, C Apte, S Cheng, C Lavigne, A Lough, A Aspuru-Guzik, ...
Journal of the American Chemical Society 142 (31), 13544-13549, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada
Review
Updated calibrated model for the prediction of molecular frontier orbital energies and its application to boron subphthalocyanines
DP Holst, P Friederich, A Aspuru-Guzik, TP Bender
Journal of Chemical Information and Modeling 62 (4), 829-840, 2022
Mandates: Natural Sciences and Engineering Research Council of Canada
Review
Optically induced molecular logic operations
H Bi, M Lobet, SK Saikin, Y Li, C Huo, J Jian, X Wu, J Reichert, ...
ACS nano 14 (11), 15248-15255, 2020
Mandates: US National Science Foundation, National Natural Science Foundation of China
Review
Reinforcement learning supercharges redox flow batteries
Y Cao, CT Ser, M Skreta, K Jorner, N Kusanda, A Aspuru-Guzik
Nature Machine Intelligence 4 (8), 667-668, 2022
Mandates: US Department of Defense
Review
Accelerating discovery in organic redox flow batteries
Y Cao, A Aspuru-Guzik
Nature Computational Science 4 (2), 89-91, 2024
Mandates: Canada First Research Excellence Fund
Review
Carbon photochemistry: towards a solar reverse boudouard refinery
CJV Pérez, JM Restrepo-Florez, J Ye, NT Nguyen, AA Tountas, R Song, ...
Energy & Environmental Science 16 (12), 6155-6167, 2023
Mandates: Natural Sciences and Engineering Research Council of Canada
Review
Quantum coherences as a thermodynamic potential
CA Rodríguez-Rosario, T Frauenheim, A Aspuru-Guzik
Open Systems & Information Dynamics 26 (04), 1950022, 2019
Mandates: US Department of Energy
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