Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory-Reference-Cited by-同舟云学术

Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Published:2022-01-14 Issue:2 Volume:18 Page:614-622
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Calio Paul B.¹^ORCID,Truhlar Donald G.²^ORCID,Gagliardi Laura³⁴^ORCID

Affiliation:

1. Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, University of Chicago, Chicago, Illinois 60637-5418, United States

2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431 United States

3. Department of Chemistry, Center for Theoretical Chemistry, Pritzker School of Molecular Engineering, Chicago James Franck Institute, University of Chicago, Chicago, Illinois 60637-5418, United States

4. Argonne National Laboratory, Lemont, Illinois 60439 United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01048

Reference82 articles.

1. Ab Initio Molecular Dynamics

2. Dyanmics of organic reactions