Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods-Reference-Cited by-同舟云学术

Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods

Published:2023-11-08 Issue:22 Volume:19 Page:8189-8200
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Barneschi Leonardo¹,Kaliakin Danil²,Huix-Rotllant Miquel³^ORCID,Ferré Nicolas³^ORCID,Filatov(Gulak) Michael⁴^ORCID,Olivucci Massimo¹²^ORCID

Affiliation:

1. Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, I-53100 Siena, Italy

2. Department of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States

3. Aix-Marseille Université, CNRS, Institut Chimie Radicalaire, 13013 Marseille, France

4. Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, United States

Funder

Division of Chemistry

Agence Nationale de la Recherche

Directorate-General for Communication

Ministero dell?Istruzione, dell?Universit? e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00879

Reference67 articles.

1. The C5H6NH2+ Protonated Shiff Base: An ab Initio Minimal Model for Retinal Photoisomerization

2. Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model

3. Probing the Photochemical Funnel of a Retinal Chromophore Model via Zero-Point Energy Sampling Semiclassical Dynamics

4. Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance

5. Quantum–classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency

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