Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data.

Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data.

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http://www.wikidata.org/entity/Q30736305
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 photodissociConstructing diabatic representations using adiabatic and approximate diabatic data--Coping with diabolical singularities.On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.Neural network based coupled diabatic potential energy surfaces for reactive scattering.Multistate, multichannel coupled diabatic state representations of adiabatic states coupled by conical intersections. CH2OH photodissociation.Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3.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.Communication: Smoothing out excited-state dynamics: analytical gradients for dynamically weighted complete active space self-consistent field.Photochemistry of 1- and 2-Naphthols and Their Water Clusters: The Role of 1 ππ*(La ) Mediated Hydrogen Transfer to Carbon Atoms.Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study.Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol.Localized diabatization applied to excitons in molecular crystals.Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.The best of both Reps-Diabatized Gaussians on adiabatic surfaces.Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenolDiabatization based on the dipole and quadrupole: The DQ method
P2860

Fitting coupled potential energy surfaces for large systems: method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data.

Item
http://www.wikidata.org/entity/Q30736305
description
2014 nî lūn-bûn
@nan
2014 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2014年の論文
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2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Fitting coupled potential ener ...... n interaction determined data.
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Fitting coupled potential ener ...... n interaction determined data.
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type
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Fitting coupled potential ener ...... n interaction determined data.
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Fitting coupled potential ener ...... n interaction determined data.
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Fitting coupled potential ener ...... n interaction determined data.
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Fitting coupled potential ener ...... n interaction determined data.
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Fitting coupled potential ener ...... n interaction determined data.
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P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P5875
P698