A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene.

A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene.

Item
http://www.wikidata.org/entity/Q44988659
On the photophysics of all-trans polyenes: hexatriene versus octatetraene.Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobuteneNon-orthogonal configuration interaction for the calculation of multielectron excited states.Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy.The lowest singlet states of octatetraene revisited.Canonical-ensemble state-averaged complete active space self-consistent field (SA-CASSCF) strategy for problems with more diabatic than adiabatic states: charge-bond resonance in monomethine cyanines.Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated π-systems.Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra.Photoexcited conversion of gauche-1,3-butadiene to bicyclobutane via a conical intersection: energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation.A non-adiabatic dynamics study of octatetraene: the radiationless conversion from S2 to S1.
P2860

A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene.

Item
http://www.wikidata.org/entity/Q44988659
description
2004 nî lūn-bûn
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2004年の論文
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2004年学术文章
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2004年学术文章
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2004年学术文章
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2004年学术文章
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2004年学术文章
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2004年學術文章
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2004年學術文章
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2004年學術文章
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name
A computational strategy for g ...... d to butadiene and hexatriene.
@en
A computational strategy for g ...... d to butadiene and hexatriene.
@nl
type
label
A computational strategy for g ...... d to butadiene and hexatriene.
@en
A computational strategy for g ...... d to butadiene and hexatriene.
@nl
prefLabel
A computational strategy for g ...... d to butadiene and hexatriene.
@en
A computational strategy for g ...... d to butadiene and hexatriene.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P698
P356
P1433
P1476
A computational strategy for g ...... d to butadiene and hexatriene.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P577
P698