Improved algorithm for corner-cutting tunneling calculations

Improved algorithm for corner-cutting tunneling calculations

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http://www.wikidata.org/entity/Q57402295
Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.Towards the experimental decomposition rate of carbonic acid (H2CO3) in aqueous solution.Variational transition state theory: theoretical framework and recent developments.The calculation of multidimensional semiclassical wave functions in the forbidden region using real valued coordinates.Seven dimensional quantum dynamics study of the H2+NH2-->H+NH3 reaction.Variational transition state theory calculations for the rate constants of the hydrogen scrambling and the dissociation of BH5 using the multiconfiguration molecular mechanics algorithm.Reaction rates and kinetic isotope effects of H2 + OH → H2O + H.Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenolArmy ants tunneling for classical simulationsMulti-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicityMulti-path variational transition state theory for chemical reaction rates of complex polyatomic species: ethanol + OH reactionsHigh-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomiTests of potential energy surfaces for H+CH4↔CH3+H2: Deuterium and muonium kinetic isotope effects for the forward and reverse reactionValidation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature intervalTest of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system
P2860

Improved algorithm for corner-cutting tunneling calculations

Item
http://www.wikidata.org/entity/Q57402295
description
im Januar 2001 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 2001
@uk
name
Improved algorithm for corner-cutting tunneling calculations
@en
Improved algorithm for corner-cutting tunneling calculations
@nl
type
label
Improved algorithm for corner-cutting tunneling calculations
@en
Improved algorithm for corner-cutting tunneling calculations
@nl
prefLabel
Improved algorithm for corner-cutting tunneling calculations
@en
Improved algorithm for corner-cutting tunneling calculations
@nl
P1433
P1476
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P356
P1433
P1476
Improved algorithm for corner-cutting tunneling calculations
@en
P2860
P304
P31
P356
P407
P433
P478
P50
P577