Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers.
about
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 phenolatePhotoinduced Electron Transfer in Organic Solar Cells.Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.Different equation-of-motion coupled cluster methods with different reference functions: the formyl radical.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.Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins.Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene.Hybrid one-electron/many-electron methods for ionized states of molecular clusters.A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.Charge localization and Jahn-Teller distortions in the benzene dimer cation.Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.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.Spectroscopic signatures of proton transfer dynamics in the water dimer cation.The effect of microhydration on ionization energies of thymine.An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase.Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method.Calculation of chemical reaction rate constants using on-the-fly high level electronic structure computations with account of multidimensional tunneling.Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling.
P2860
Q35048262-BC425C01-59DC-41B2-AB39-2ACB5CE000DDQ36052208-3657ECE8-09BE-4A1C-A437-EBA69720120AQ38725602-CAEDF376-41B7-47D1-BFE5-534CC50466FCQ41602228-B676D760-9B78-4A1B-AA5E-334CF8AFA59EQ42604776-6691442A-4E99-413D-9767-C72A021A3EA3Q43193098-FDD8F868-BFED-4410-9179-F66FE6416AE4Q43272031-789AC869-A2DB-4E03-AB54-80772BEC8C58Q43888091-30A6C212-07C3-44FB-BA47-E730DA43E25FQ44527518-FB291A70-FA52-44CC-A431-600D65A6EFA8Q44975373-19F2BFFB-2940-48E6-AFE7-6B37064CE2E5Q46013047-0AA0E158-EE2F-45E1-9C07-083B9A9027DEQ46018910-3D287092-13FB-41E4-A300-95139CA636B6Q46120106-BE8BC1A4-EE62-4CE3-9DE1-96F82E1C76C0Q46436420-04EB1745-3A09-424B-BF80-52F5BD55B8FEQ46728225-35BF4094-7BA5-4B3B-A700-6430788C7F42Q46935289-83A57290-9DD8-48AF-A5F0-6708F84659D8Q46974637-6C6241C1-2688-4116-9960-72A1AA0DD2F9Q47949649-C1B0AD9C-157B-49FD-ADF0-B3FE8566DD02Q51104090-789855BD-2500-4CDF-A68F-B9533F47D4C4Q51284938-23763318-EC83-423E-9064-288285A12D64Q51368801-A69B0E9B-A48B-4DC2-BD06-F068DD6F6409
P2860
Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Benchmark full configuration i ...... s: noncovalent ionized dimers.
@en
Benchmark full configuration i ...... s: noncovalent ionized dimers.
@nl
type
label
Benchmark full configuration i ...... s: noncovalent ionized dimers.
@en
Benchmark full configuration i ...... s: noncovalent ionized dimers.
@nl
prefLabel
Benchmark full configuration i ...... s: noncovalent ionized dimers.
@en
Benchmark full configuration i ...... s: noncovalent ionized dimers.
@nl
P2093
P2860
P356
P1476
Benchmark full configuration i ...... s: noncovalent ionized dimers.
@en
P2093
C David Sherrill
Piotr A Pieniazek
Stephen A Arnstein
P2860
P304
P356
10.1063/1.2795709
P407
P577
2007-10-01T00:00:00Z