An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

(2012) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-Classical Trajectory Study of the HO + CO → H + CO2 Reaction on a New ab Initio Based Potential Energy Surface

(2012) Jun Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods

(2012) Guoliang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O → OH + H2

(2011) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Highly accurate ozone formation potential and implications for kinetics

(2011) Richard Dawes 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

Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States

(2010) Richard Dawes et al.   Journal of Physical Chemistry Letters

Nonadiabatic reactive scattering in atom+triatom systems: Nascent rovibronic distributions in F+H[sub 2]O→HF+OH

(2009) Michael Ziemkiewicz 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

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) W. Zhang et al.   SCIENCE

Crossed jet reactive scattering dynamics of F+H2O→HF(v,J)+OH:HF(v,J) product quantum state distributions under single-collision conditions

(2008) Alexander M. Zolot et al.   JOURNAL OF CHEMICAL PHYSICS

The barrier height of the F+H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations

(2008) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS