Quantum instanton calculation of rate constant for CH4 + OH → CH3 + H2O reaction: Torsional anharmonicity and kinetic isotope effect

Quantum calculations of the temperature dependence of the rate constant and the equilibrium constant for the NH3+H⇌NH2+H2 reaction

(2012) Marcin Buchowiecki   CHEMICAL PHYSICS LETTERS

Theoretical Determination of the Rate Coefficient for the HO2 + HO2 → H2O2+O2 Reaction: Adiabatic Treatment of Anharmonic Torsional Effects

(2012) Dingyu D. Y. Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

(2012) Prasenjit Seal et al.   Journal of Physical Chemistry Letters

Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

(2012) Xuefei Xu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiclassical instanton approach to calculation of reaction rate constants in multidimensional chemical systems

(2011) Maksym Kryvohuz   JOURNAL OF CHEMICAL PHYSICS

On the equivalence of two commonly used forms of semiclassical instanton theory

(2011) Stuart C. Althorpe   JOURNAL OF CHEMICAL PHYSICS

Quantum instanton calculation of rate constants for the C2H6 + H → C2H5 + H2 reaction: anharmonicity and kinetic isotope effects

(2011) Wenji Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

(2011) Jingjing Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

(2011) Tao Yu et al.   Chemical Science

The calculation of thermodynamic properties of molecules

(2010) Veronique van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

(2010) Marcin Buchowiecki et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum instanton evaluations of surface diffusion, interior migration, and surface-subsurface transport for H/Ni

(2010) Wenji Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions

(2010) Guillaume Reinisch et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

(2010) Kim F. Wong et al.   Journal of Chemical Theory and Computation

Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors

(2010) Sandeep Sharma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kinetics of hydrogen-transfer isomerizations of butoxyl radicals

(2010) Jingjing Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Path integral evaluation of H diffusion on Ni(100) surface based on the quantum instanton approximation

(2009) Wenji Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Path integral evaluation of equilibrium isotope effects

(2009) Tomáš Zimmermann et al.   JOURNAL OF CHEMICAL PHYSICS

How Accurate Are Approximate Methods for Evaluating Partition Functions for Hindered Internal Rotations?

(2008) Ching Yeh Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A