Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene
about
Diels-Alder reactions of allene with benzene and butadiene: concerted, stepwise, and ambimodal transition states.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.Accurate barrier heights using diffusion Monte Carlo.Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure.Ab 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.Minimum energy pathways via quantum Monte Carlo.Properties of reactive oxygen species by quantum Monte Carlo.Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities.Performance of quantum Monte Carlo for calculating molecular bond lengths.
P2860
Q34286006-141A32E7-F162-4A88-8F7D-12D72954737CQ35170304-0E818F21-4181-432A-8C22-19E3A1C179CCQ36061903-30792E19-9C51-4AE2-9FF1-038D34732B27Q38847959-4ADE7201-9F8E-488D-B608-53D4F42F967EQ41360731-C86DA2C2-09DD-4200-B94F-11DA97DC570EQ41444089-2A7D3171-4274-4645-8188-E808D4D3FDFEQ41858659-A52471DC-AAD8-4E85-A6A8-6304E113A318Q43673905-9797C181-08EB-42F8-B950-891D067C91E1Q46868880-F34020D8-9A33-4C48-BE54-AECC93BE6B5EQ46924793-ADC05F77-A057-4A17-8C1D-645A353AD751Q50676181-D7068E47-3020-4A71-8326-B2E81437B036
P2860
Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh
2012年學術文章
@zh-hant
name
Reaction pathways by quantum M ...... ry ring opening of cyclobutene
@en
Reaction pathways by quantum M ...... y ring opening of cyclobutene.
@nl
type
label
Reaction pathways by quantum M ...... ry ring opening of cyclobutene
@en
Reaction pathways by quantum M ...... y ring opening of cyclobutene.
@nl
prefLabel
Reaction pathways by quantum M ...... ry ring opening of cyclobutene
@en
Reaction pathways by quantum M ...... y ring opening of cyclobutene.
@nl
P2860
P356
P1476
Reaction pathways by quantum M ...... ry ring opening of cyclobutene
@en
P2093
Matteo Barborini
P2860
P304
P356
10.1063/1.4769791
P407
P577
2012-12-01T00:00:00Z