(Q57402330)

Interpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculations

21 January 2018

1 reference

Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl

21 January 2018

1 reference

Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions

21 January 2018

1 reference

Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

21 January 2018

1 reference

A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

21 January 2018

1 reference

Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

21 January 2018

1 reference

21 January 2018

Basis-set extrapolation

1 reference

Infinite basis limits in electronic structure theory

21 January 2018

1 reference

Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent

21 January 2018

1 reference

Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates

21 January 2018

1 reference

Erratum: Multiple potential energy surfaces for reactions of species in degenerate electronic states

21 January 2018

1 reference

The definition of reaction coordinates for reaction‐path dynamics

21 January 2018

1 reference

Criterion of minimum state density in the transition state theory of bimolecular reactions

21 January 2018

1 reference

Statistical‐diabatic model for state‐selected reaction rates. Theory and application of vibrational‐mode correlation analysis to OH(nOH)+H2(nHH)→H2O+H

21 January 2018

1 reference

Tests of the extension of variational transition state theory to calculate reaction rates for molecules in selected excited vibrational states

21 January 2018

1 reference

MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

21 January 2018

1 reference

Improved treatment of threshold contributions in variational transition-state theory

21 January 2018

1 reference

Effect of curvature of the reaction path on dynamic effects in endothermic chemical reactions and product energies in exothermic reactions

21 January 2018

1 reference

Vibrationally adiabatic models for reactive tunneling

21 January 2018

1 reference

Canonical unified statistical model. Classical mechanical theory and applications to collinear reactions

21 January 2018

1 reference

New semiempirical method of modeling potential energy surfaces for generalized TST and application to the kinetic isotope effects in the Cl–H–H system

21 January 2018

1 reference

The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H

21 January 2018

1 reference