Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

Abstract

Photochemical reactions are widely used by academia and industry to construct complex molecular architecturesviamechanisms that are often inaccessible by other means.

Document Details

Document Type
Pub Defense Publication
Publication Date
Jan 01, 2021
Source ID
10.1039/d0sc05610c

Entities

People

  • AndrĂ© Eberhard
  • Benjamin R. Boswell
  • Jingbai Li
  • Noah Z Burns
  • Pascal Friederich
  • Patrick Reiser
  • Steven A Lopez

Organizations

  • Framework Programmes for Research and Technological Development
  • Institute of Nanotechnology
  • Karlsruhe Institute of Technology
  • National Science Foundation
  • Northeastern University
  • Office of Naval Research
  • Stanford University
  • United States Army
  • Yusuf Hamied Department of Chemistry

Tags

Fields of Study

  • Chemistry

Technology Areas

  • AI & ML
  • AI & ML - DoD AI Strategy
  • AI & ML - Neural Networks