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.
Chat about Author
Papers
Optical Absorption and Emission Properties of End-capped Oligothienoacenes: A Joint Theoretical and Experimental Study
Roel S. Sánchez-Carrera,M. Carmen Ruiz Delgado,M. Carmen Ruiz Delgado,Cristina Capel Ferrón,Reyes Malavé Osuna,Víctor Hernández,Juan T. López Navarrete,Alán Aspuru-Guzik +7 more
TL;DR: In this paper, the electron-vibration coupling in a family of silyl end-capped oligothienoacenes is investigated on the basis of a joint experimental and theoretical study using UV-vis absorption and emission spectroscopies and density functional theory calculations.
21
Modeling Coherent Anti-Stokes Raman Scattering with Time-Dependent Density Functional Theory: Vacuum and Surface Enhancement
TL;DR: In this paper, the authors present the first density functional simulations of coherent anti-Stokes Raman scattering (CARS) and an analysis of the chemical effects upon binding to a metal surface.
Mapping Forbidden Emission to Structure in Self-Assembled Organic Nanoparticles
Daniel A. Hinton,James D. Ng,Jian Sun,Stephen Lee,Semion K. Saikin,Semion K. Saikin,Jenna L. Logsdon,David S. White,Angela N. Marquard,Andrew C. Cavell,Veronica K. Krasecki,Kassandra A. Knapper,Katherine M. Lupo,Michael R. Wasielewski,Alán Aspuru-Guzik,Julie S. Biteen,Padma Gopalan,Randall H. Goldsmith +17 more
TL;DR: It is shown that a spirofluorene-functionalized boron-dipyrromethene with an alkyl norbornyl tail self-assembles into nanoparticles with qualitatively different properties as compared to the polymerized species, providing a striking example of how physical structure and electronic properties are intertwined.
21
MPGVAE : Improved Generation of Small Organic Molecules using Message Passing Neural Nets
Daniel Flam-Shepherd,Tony C. Wu,Alán Aspuru-Guzik +2 more
- 07 Apr 2021
TL;DR: In this article, a message-passing neural network is proposed to improve the performance of GVAE's encoder and decoder for generating small organic molecules in the context of graph generation.
21
All roads lead to Rome: Sodiation of different-stacked SnS2
Zhongtao Ma,Zhenpeng Yao,Zhenpeng Yao,Yingchun Cheng,Xuyang Zhang,Bingkun Guo,Yingchun Lyu,Peng Wang,Qianqian Li,Hongtao Wang,Anmin Nie,Anmin Nie,Alán Aspuru-Guzik +12 more
TL;DR: The phase transition pathway and ionic diffusion upon de-sodiation in sodium-ion batteries using in situ transmission electron microscopy and ex situ x-ray photoelectron spectroscopy in combination with first-principles calculations was investigated in this article.
21