Alán Aspuru-Guzik
University of Toronto
664 Papers
4.7K Citations
Alán Aspuru-Guzik is an academic researcher from University of Toronto. The author has contributed to research in topics: Quantum computer & Quantum. The author has an hindex of 97, co-authored 628 publications. Previous affiliations of Alán Aspuru-Guzik include D-Wave Systems & National Autonomous University of Mexico.
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Papers
A mixed quantum chemistry/machine learning approach for the fast and accurate prediction of biochemical redox potentials and its large-scale application to 315,000 redox reactions
TL;DR: This work uses a combination of quantum chemistry and machine learning to obtain a fast and accurate method for predicting the thermodynamics of biochemical redox reactions, focusing on predicting the redox potentials of carbonyl functional group reductions to alcohols and amines, one of the most ubiquitous carbon redox transformations in biology.
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Confined organization of fullerene units along high polymer chains
Lei Fang,Peng Liu,Benjamin R. Sveinbjornsson,Sule Atahan-Evrenk,Koen Vandewal,Sílvia Osuna,Gonzalo Jiménez-Osés,Supriya Shrestha,Gaurav Giri,Peng Wei,Alberto Salleo,Alán Aspuru-Guzik,Robert H. Grubbs,Kendall N. Houk,Zhenan Bao +14 more
TL;DR: In this article, conductive fullerene (C60) units were designed to be arranged in one dimensional close contact by locally organizing them with covalent bonds in a spatially constrained manner.
A thermodynamic atlas of carbon redox chemical space
Adrian Jinich,Adrian Jinich,Benjamin Sanchez-Lengeling,Haniu Ren,Joshua E. Goldford,Elad Noor,Jacob N. Sanders,Daniel Segrè,Alán Aspuru-Guzik,Alán Aspuru-Guzik +9 more
TL;DR: In this paper, the physicochemical and thermodynamic properties of biological and non-biological compounds were analyzed using cheminformatics and quantum chemistry, and the Pourbaix phase diagrams were generated to indicate which compounds are energy minima in redox chemical space across a set of pH values and electron-donor potentials.
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Patent
Air-stable, high hole mobility thieno-thiophene derivatives
Alán Aspuru-Guzik,Joshua Schrier,Sergio Granados-Focil,Edward Bryan Coughlin +3 more
- 14 Jul 2008
TL;DR: In this paper, the authors propose to dislope compounds with high calculated hole mobilities that are also air-stable, which can be used in and to improve the efficiency of a variety of devices, such as organic field effect transistors, radio frequency identification devices, and organic photovoltaic devices.
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Analog Quantum Simulation of Non-Condon Effects in Molecular Spectroscopy
Hamza Jnane,Nicolas P. D. Sawaya,Borja Peropadre,Alán Aspuru-Guzik,Raúl García-Patrón,Joonsuk Huh +5 more
TL;DR: In this paper, a linear optical implementation for analog quantum simulation of molecular vibronic spectra is presented, incorporating the non-Condon scattering operation with a quadratically small tracer.
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