Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors - Archive ouverte HAL
Journal Articles Journal of Chemical Theory and Computation Year : 2024

Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors

Gonzalo Díaz Mirón
Carlos Lien-Medrano
Debarshi Banerjee
  • Function : Author
Marta Monti
  • Function : Author
Bálint Aradi
Michael Sentef
  • Function : Author
Thomas Niehaus
iLM - Modélisation de la matière condensée et des interfaces
Ali Hassanali

Domains

Physics [physics]

Armelle VIDAL  : Connect in order to contact the contributor

https://hal.science/hal-04810826

Submitted on : Friday, November 29, 2024-11:23:22 AM

Last modification on : Saturday, November 30, 2024-3:21:30 AM

No file

Dates and versions

hal-04810826 , version 1 (29-11-2024)

Identifiers

Cite

Gonzalo Díaz Mirón, Carlos Lien-Medrano, Debarshi Banerjee, Marta Monti, Bálint Aradi, et al.. Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors. Journal of Chemical Theory and Computation, In press, ⟨10.1021/acs.jctc.4c01263⟩. ⟨hal-04810826⟩

Export

BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite

Collections

CNRS UNIV-LYON1 ILM UDL
0 View
0 Download

Altmetric

Share

More