Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) + CH4 → HBr + CH3 reaction

Vibrational Enhancement Factor of the Cl + CHD3(v1 = 1) Reaction: Rotational-Probe Effects

(2013) Fengyan Wang et al.   Journal of Physical Chemistry Letters

Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH

(2013) Jun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions

(2012) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Gaussian Binning of the Vibrational Distributions for the Cl + CH4(v4/2 = 0, 1) → H + CH3Cl(n1n2n3n4n5n6) Reactions

(2012) Gábor Czakó   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction

(2012) Zhaojun Zhang et al.   Journal of Physical Chemistry Letters

Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

(2012) Rui Liu et al.   Journal of Physical Chemistry Letters

Translational energy dependence of the Cl + CH4(vb = 0, 1) reactions: a joint crossed-beam and quasiclassical trajectory study

(2012) Bailin Zhang et al.   MOLECULAR PHYSICS

Quantum dynamics study of the Cl + CH4 → HCl + CH3 reaction: reactive resonance, vibrational excitation reactivity, and rate constants

(2012) Fanbin Meng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface

(2012) G. Czako et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Kinetics and dynamics of the NH3 + H → NH2 + H2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering

(2011) Jose C. Corchado et al.   JOURNAL OF CHEMICAL PHYSICS

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface

(2011) G. Czako et al.   SCIENCE

The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes

(2010) L. Bonnet et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets

(2010) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Enlarging the reactive cone of acceptance by exciting the C–H bond in the O(3P) + CHD3 reaction

(2010) Fengyan Wang et al.   Chemical Science

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Quasiclassical trajectory calculations of correlated product distributions for the F+CHD3(v1=0,1) reactions using an ab initio potential energy surface

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

CH Stretching Excitation Steers the F Atom to the CD Bond in the F + CHD3Reaction

(2009) Gábor Czakó et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CH Stretching Excitation in the Early Barrier F + CHD3 Reaction Inhibits CH Bond Cleavage

(2009) W. Zhang et al.   SCIENCE