Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene.
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Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2.Thermal and solvent effects on the triplet formation in cinnoline.Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy.Progress and challenges in the calculation of electronic excited states.Time-dependent approach to spin-vibronic coupling: implementation and assessment.Photophysics of structurally modified flavin derivatives in the blue-light photoreceptor YtvA: a combined experimental and theoretical study.Excited states of thiophene: ring opening as deactivation mechanism.Regular and red-shifted fluorescence of the donor-acceptor compound 5-(1H-pyrrole-1-yl)thiophenecarbonitrile (TCN) is efficiently quenched by internal modes of thiophene.Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions.A theoretical exploration on electronically excited states of protonated furan and thiophene.Excited electronic states of thiophene: high resolution photoabsorption Fourier transform spectroscopy and ab initio calculations.Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition.A Guide for the Design of Functional Polyaromatic Organophosphorus Materials.Multiple reduction of 2,5-bis(borolyl)thiophene: isolation of a negative bipolaron by comproportionation.First-principles calculations of zero-field splitting parametersThe generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
P2860
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P2860
Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene.
description
2002 nî lūn-bûn
@nan
2002年の論文
@ja
2002年学术文章
@wuu
2002年学术文章
@zh-cn
2002年学术文章
@zh-hans
2002年学术文章
@zh-my
2002年学术文章
@zh-sg
2002年學術文章
@yue
2002年學術文章
@zh
2002年學術文章
@zh-hant
name
Spin-orbit coupling of DFT/MRC ...... and application to thiophene.
@en
Spin-orbit coupling of DFT/MRC ...... and application to thiophene.
@nl
type
label
Spin-orbit coupling of DFT/MRC ...... and application to thiophene.
@en
Spin-orbit coupling of DFT/MRC ...... and application to thiophene.
@nl
prefLabel
Spin-orbit coupling of DFT/MRC ...... and application to thiophene.
@en
Spin-orbit coupling of DFT/MRC ...... and application to thiophene.
@nl
P2860
P356
P1476
Spin-orbit coupling of DFT/MRC ...... and application to thiophene.
@en
P2093
Jörg Tatchen
P2860
P304
P356
10.1002/JCC.10064
P577
2002-06-01T00:00:00Z