Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods-Reference-Cited by-同舟云学术

Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods

Published:2019 Issue:7 Volume:21 Page:4082-4095
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Abedi Mostafa¹²³⁴^ORCID,Levi Gianluca¹²³⁴^ORCID,Zederkof Diana B.⁵²³⁴^ORCID,Henriksen Niels E.¹²³⁴^ORCID,Pápai Mátyás¹²³⁴⁶^ORCID,Møller Klaus B.¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. Technical University of Denmark

3. 2800 Kongens Lyngby

4. Denmark

5. Department of Physics

6. Wigner Research Center for Physics

Abstract

Excited-state solvation structure (radial distribution function) of transition metal complexes by classical and mixed quantum-classical (QM/MM) molecular dynamics simulations.

Funder

Seventh Framework Programme

Magyar Tudományos Akadémia

Det Frie Forskningsråd

Danmarks Frie Forskningsfond

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP06567E

Reference99 articles.

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2. Ultrafast Photophysics of Transition Metal Complexes

3. Femtosecond Absorption Spectroscopy of Transition Metal Charge-Transfer Complexes

4. Ultrafast Excited-State Dynamics of Copper(I) Complexes

5. Tracking excited-state charge and spin dynamics in iron coordination complexes

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