Solvent Effects on Nonadiabatic Coupling: Interfacing Time-Dependent Density Functional Theory with the Effective Fragment Potential Method
收藏NIAID Data Ecosystem2026-05-10 收录
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https://figshare.com/articles/dataset/Solvent_Effects_on_Nonadiabatic_Coupling_Interfacing_Time-Dependent_Density_Functional_Theory_with_the_Effective_Fragment_Potential_Method/31052813
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资源简介：
To enable the accurate prediction of solvent effects
on nonadiabatic
processes, time-dependent density functional theory (TDDFT) is combined
with the effective fragment potential (EFP) method for the computation
of nonadiabatic coupling matrix elements (NACME). The viability of
the new TDDFT/EFP NACME method is demonstrated via comparisons to
fully TDDFT NACME calculations for both the solute (methylene imine)
and solvent (water or methanol). The success of the combined TDDFT/EFP
method is promising for the use of the new method for accurate simulations
of the nonadiabatic dynamics of solvated molecules.
创建时间：
2026-01-12
