Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems
Author:
Affiliation:
1. Microsystem and Terahertz Research Center
2. China Academy of Engineering Physics
3. Chengdu
4. China
5. Institute of Electronic Engineering
Abstract
An adaptive-partitioning QM/MM method for covalently interacting systems with only one QM calculation per time step.
Funder
National Natural Science Foundation of China
Science Challenge Project
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02855J
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