Chemistry with semi-classical electrons: reaction trajectories auto-generated by sub-atomistic force fields
Author:
Affiliation:
1. Department of Chemistry
2. Brandeis University
3. Waltham
4. USA
Abstract
Suitable force fields animate “Lewis-dots” with sufficient accuracy to efficiently predict reaction pathways without prior knowledge of products.
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2017/SC/C7SC01181D
Reference37 articles.
1. THE ATOM AND THE MOLECULE.
2. Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins
3. The ReaxFF reactive force-field: development, applications and future directions
4. Natural polarizability and flexibility via explicit valency: The case of water
5. Lewis-inspired representation of dissociable water in clusters and Grotthuss chains
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