about
Photochemistry and photophysics at extended seams of conical intersection.Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters.Mechanism of photocatalytic water oxidation on small TiO2 nanoparticlesThe role of tachysterol in vitamin D photosynthesis - a non-adiabatic molecular dynamics study.Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine.First-order derivative couplings between excited states from adiabatic TDDFT response theory.Dynamics and spectroscopy of CH₂OO excited electronic states.Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE.Nonadiabatic effects in electronic and nuclear dynamics.On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections.A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics.Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.Ultrafast polyene dynamics: the ring opening of 1,3-cyclohexadiene derivatives.Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation.The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties.Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.Adaptive time steps in trajectory surface hopping simulations.Manipulating azobenzene photoisomerization through strong light-molecule coupling
P2860
Q38243360-FE7EAB6D-2CA0-4BAD-B0D0-22B6B0705305Q39244839-4B075745-84B5-499D-A2A8-D87BE64658F3Q41839860-497DAD9B-BBF5-40B4-8AB2-448D4BCB6BBCQ46171377-DE256B60-B425-4206-97F7-9944B807EE0CQ46491964-BB4488DE-73D2-4969-85D3-67E73C7138C9Q46556815-B011C556-D83D-447B-96C8-CBF468834125Q46569643-1E7CD548-1328-40D2-AA6C-5138B16ECBAAQ46914985-A04E39EC-E71E-4ECB-96E2-519A2CBFDD12Q47555629-275BE36C-7529-4845-BA49-5FFA0AEEB09FQ48053332-34532044-5752-4FD8-A62F-9C8E0D7EA19DQ48311767-8032FFAE-52E0-4464-A1BB-7804811F93FBQ49240424-5F4F0D27-A022-4D78-8D2F-AA177EA9B7CDQ50863527-CA969A5A-E370-4AAB-9376-2CCED8570942Q50901610-FB1B390D-F9CF-4450-9F77-6B9B67AE2D82Q51045211-589FE058-C162-4124-804E-C5D3897E1B00Q51053939-28F60022-91F5-4CA2-B9BD-8A28AF62F8EDQ54780885-69CA9DDA-8689-4E7E-A96D-FDE958DF76F5Q58586498-5759C6B5-F4F4-4571-B02F-04EA918771AB
P2860
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
@zh
2013年學術文章
@zh-hant
name
Ab initio non-adiabatic molecular dynamics.
@en
type
label
Ab initio non-adiabatic molecular dynamics.
@en
prefLabel
Ab initio non-adiabatic molecular dynamics.
@en
P2860
P356
P1476
Ab initio non-adiabatic molecular dynamics
@en
P2093
Gregory D Bellchambers
Jordan C Vincent
P2860
P304
18336-18348
P356
10.1039/C3CP51514A
P407
P577
2013-11-01T00:00:00Z