Charge localization and Jahn-Teller distortions in the benzene dimer cation.
about
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk.First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolateAn extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters.Electronically excited and ionized states of the CH2CH2OH radical: a theoretical study.Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism.Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples.Hybrid one-electron/many-electron methods for ionized states of molecular clusters.Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine.A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore.Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions.Electromers of the benzene dimer radical cation.Spectroscopic signatures of proton transfer dynamics in the water dimer cation.The effect of microhydration on ionization energies of thymine.Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method.Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling.Real time observation of the excimer formation dynamics of a gas phase benzene dimer by picosecond pump-probe spectroscopy.
P2860
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P2860
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
@en
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
@nl
type
label
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
@en
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
@nl
prefLabel
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
@en
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
@nl
P2860
P356
P1476
Charge localization and Jahn-Teller distortions in the benzene dimer cation.
@en
P2093
Piotr A Pieniazek
P2860
P304
P356
10.1063/1.2969107
P407
P577
2008-08-01T00:00:00Z