Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA-Reference-Cited by-同舟云学术

Excited state Born–Oppenheimer molecular dynamics through coupling between time dependent DFT and AMOEBA

Published:2020 Issue:35 Volume:22 Page:19532-19541
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nottoli Michele¹²³⁴^ORCID,Mennucci Benedetta¹²³⁴^ORCID,Lipparini Filippo¹²³⁴^ORCID

Affiliation:

1. Dipartimento di Chimica e Chimica Industriale

2. Università di Pisa

3. 56124 Pisa

4. Italy

Abstract

We present the implementation of excited state Born–Oppenheimer molecular dynamics (BOMD) using a polarizable QM/MM approach based on time-dependent density functional theory (TDDFT) formulation and the AMOEBA force field.

Funder

H2020 European Research Council

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/D0CP03688A

Reference72 articles.

1. Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures

2. Ultrafast Elementary Photochemical Processes of Organic Molecules in Liquid Solution

3. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

4. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

5. Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights

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