Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action?
Author:
Affiliation:
1. Department of Chemistry and Centre for Scientific Computing
2. University of Warwick
3. Coventry
4. UK
Abstract
Direct MCTDH quantum dynamics simulations, with automatic active coordinate generation, applied to potential molecular sunscreens.
Funder
Leverhulme Trust
Engineering and Physical Sciences Research Council
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2019/FD/C8FD00228B
Reference40 articles.
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4. Multilayer formulation of the multiconfiguration time-dependent Hartree theory
5. Multilayer Multiconfiguration Time-Dependent Hartree Theory
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