Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

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http://www.wikidata.org/entity/Q57401928
On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociOn the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics.Neural network based coupled diabatic potential energy surfaces for reactive scattering.The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects.Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.An improved quasi-diabatic representation of the 1, 2, 3(1)A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates.A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs.A novel assessment of the role of the methyl radical and water formation channel in the CH3OH + H reaction.Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study.Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.Dynamics of recombination via conical intersection in a semiconductor nanocrystal.
P2860

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Item
http://www.wikidata.org/entity/Q57401928
description
im Januar 2014 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у 2014
@uk
name
Full-dimensional potentials an ...... he photodissociation of phenol
@en
Full-dimensional potentials an ...... he photodissociation of phenol
@nl
type
label
Full-dimensional potentials an ...... he photodissociation of phenol
@en
Full-dimensional potentials an ...... he photodissociation of phenol
@nl
prefLabel
Full-dimensional potentials an ...... he photodissociation of phenol
@en
Full-dimensional potentials an ...... he photodissociation of phenol
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P356
P1433
P1476
Full-dimensional potentials an ...... he photodissociation of phenol
@en
P2093
P2860
P304
P31
P356
P433
P478
P50
P577