QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach

Author(s)

Davide Avagliano, Matteo Bonfanti, Marco Garavelli, Leticia González

Organisation(s)

Department of Theoretical Chemistry, Research Platform Accelerating Photoreaction Discovery

External organisation(s)

University of Bologna

Journal

Journal of Chemical Theory and Computation

Volume

17

Pages

4639-4647

No. of pages

9

ISSN

1549-9618

DOI

https://doi.org/10.1021/acs.jctc.1c00318

Publication date

08-2021

Peer reviewed

Yes

Austrian Fields of Science 2012

104017 Physical chemistry, 104022 Theoretical chemistry

Keywords

ASJC Scopus subject areas

Computer Science Applications, Physical and Theoretical Chemistry

Portal url

https://ucris.univie.ac.at/portal/en/publications/qmmm-nonadiabatic-dynamics-the-sharccobramm-approach(2b795c8e-f570-43d4-a39c-91fa2e3b9fec).html