Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene.
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Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model.Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobuteneAb Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.Optimized Structure and Vibrational Properties by Error Affected Potential Energy SurfacesProtein Field Effect on the Dark State of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics.An atomistic description of the high-field degradation of dielectric polyethylene.Properties of reactive oxygen species by quantum Monte Carlo.Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities.Quantum Monte Carlo with density matrix: potential energy curve derived properties.Performance of quantum Monte Carlo for calculating molecular bond lengths.Quantum Monte Carlo study of the Retinal Minimal Model C5H6NH2+.A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques.Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.
P2860
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P2860
Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene.
description
2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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2012年学术文章
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2012年学术文章
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name
Structural Optimization by Qua ...... ng Excited States of Ethylene.
@en
Structural Optimization by Qua ...... ng Excited States of Ethylene.
@nl
type
label
Structural Optimization by Qua ...... ng Excited States of Ethylene.
@en
Structural Optimization by Qua ...... ng Excited States of Ethylene.
@nl
prefLabel
Structural Optimization by Qua ...... ng Excited States of Ethylene.
@en
Structural Optimization by Qua ...... ng Excited States of Ethylene.
@nl
P2860
P50
P356
P1476
Structural Optimization by Qua ...... ng Excited States of Ethylene.
@en
P2860
P304
P356
10.1021/CT200724Q
P577
2012-04-01T00:00:00Z