Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

Felix Plasser; Sebastian Mai; Maria Fumanal; Etienne Gindensperger; Chantal Daniel; Leticia Gonzalez

doi:10.1021/acs.jctc.9b00525

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

Felix Plasser (Korresp. Autor*in), Sebastian Mai, Maria Fumanal, Etienne Gindensperger, Chantal Daniel, Leticia Gonzalez

Institut für Theoretische Chemie

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Originalsprache	Englisch
Seiten (von - bis)	5031-5045
Seitenumfang	15
Fachzeitschrift	Journal of Chemical Theory and Computation
Jahrgang	15
Ausgabenummer	9
DOIs	https://doi.org/10.1021/acs.jctc.9b00525
Publikationsstatus	Veröffentlicht - Sept. 2019

ÖFOS 2012

104022 Theoretische Chemie

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10.1021/acs.jctc.9b00525

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title = "Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes",

keywords = "FORBIDDEN ELECTRONIC-TRANSITIONS, DENSITY-FUNCTIONAL THEORY, MOLECULAR-DYNAMICS, BORN-OPPENHEIMER, ALGORITHM, EFFICIENT, DECAY, SIMULATION, EXCITATION, SYSTEMS",

author = "Felix Plasser and Sebastian Mai and Maria Fumanal and Etienne Gindensperger and Chantal Daniel and Leticia Gonzalez",

note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

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doi = "10.1021/acs.jctc.9b00525",

language = "English",

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AU - Plasser, Felix

AU - Mai, Sebastian

AU - Fumanal, Maria

AU - Gindensperger, Etienne

AU - Daniel, Chantal

AU - Gonzalez, Leticia

PY - 2019/9

Y1 - 2019/9

KW - FORBIDDEN ELECTRONIC-TRANSITIONS

KW - DENSITY-FUNCTIONAL THEORY

KW - MOLECULAR-DYNAMICS

KW - BORN-OPPENHEIMER

KW - ALGORITHM

KW - EFFICIENT

KW - DECAY

KW - SIMULATION

KW - EXCITATION

KW - SYSTEMS

UR - https://www.scopus.com/pages/publications/85071160616

U2 - 10.1021/acs.jctc.9b00525

DO - 10.1021/acs.jctc.9b00525

M3 - Article

SN - 1549-9618

VL - 15

SP - 5031

EP - 5045

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 9

ER -

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

ÖFOS 2012

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