Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates (Q57402420)

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

21 January 2018

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Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

21 January 2018

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Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H

21 January 2018

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The definition of reaction coordinates for reaction‐path dynamics

21 January 2018

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

21 January 2018

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Optimized calculations of reaction paths and reaction‐path functions for chemical reactions

21 January 2018

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Generalized transition state theory calculations for the reactions D+H2 and H+D2 using an accurate potential energy surface: Explanation of the kinetic isotope effect

21 January 2018

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Improved treatment of threshold contributions in variational transition-state theory

21 January 2018

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POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

21 January 2018

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A simple approximation for the vibrational partition function of a hindered internal rotation

21 January 2018

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Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

21 January 2018

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Some Studies Concerning Rotating Axes and Polyatomic Molecules

21 January 2018

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Tests of approximation schemes for vibrational energy levels and partition functions for triatomics: H2O and SO2

21 January 2018

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Improved canonical and microcanonical variational transition state theory calculations for a polyatomic reaction: OH+H2→H2O+H

21 January 2018

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

21 January 2018

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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

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A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions

21 January 2018

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Test of variational transition state theory and the least‐action approximation for multidimensional tunneling probabilities against accurate quantal rate constants for a collinear reaction involving tunneling into an excited state

21 January 2018

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Application of the large-curvature tunneling approximation to polyatomic molecules: Abstraction of H or D by methyl radical

21 January 2018

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

21 January 2018

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

21 January 2018

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A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3

21 January 2018

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Improved potential energy surfaces for the reaction O(3P)+H2→OH+H

21 January 2018

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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

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Variational transition state theory calculations for an atom–radical reaction with no saddle point: O+OH

21 January 2018

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