Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

(2013) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: An accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (J = 0)

(2013) Shu Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference explicitly correlated F12 theories

(2013) Toru Shiozaki et al.   MOLECULAR PHYSICS

Effects of reagent vibrational excitation on the state-to-state quantum dynamics of the OH+CO→H+CO2 reaction in six dimensions (J=0)

(2012) Chunrui Wang et al.   CHEMICAL PHYSICS LETTERS

The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N = 1–10) + CO(j = 0–3) reaction

(2012) Antonio Laganà et al.   FARADAY DISCUSSIONS

General discussion

(2012)   FARADAY DISCUSSIONS

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface

(2012) Changjian Xie et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Variational Calculations of Vibrational Energies and IR Spectra of trans- and cis-HOCO Using New ab Initio Potential Energy and Dipole Moment Surfaces

(2012) Yimin Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

CO2 Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO → H + CO2 Reaction and H + CO2 Inelastic Collision

(2012) Jose C. Corchado et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface

(2012) Jianyi Ma et al.   Journal of Physical Chemistry Letters

Reaction of HO with CO: Tunneling Is Indeed Important

(2012) Thanh Lam Nguyen et al.   Journal of Physical Chemistry Letters

Tunneling Facilitated Dissociation toH+CO2inHOCO−Photodetachment

(2012) Jianyi Ma et al.   PHYSICAL REVIEW LETTERS

A full-dimensional time-dependent wave packet study of the OH + CO → H + CO2 reaction

(2012) Shu Liu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Communication: New insight into the barrier governing CO2 formation from OH + CO

(2011) Christopher J. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Acceleration of the Reaction OH + CO → H + CO2by Vibrational Excitation of OH

(2011) Nanase Kohno et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron Affinities, Well Depths, and Vibrational Spectroscopy ofcis- andtrans-HOCO

(2011) Christopher J. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

HOCO Radical Chemistry

(2010) Joseph S. Francisco et al.   ACCOUNTS OF CHEMICAL RESEARCH

Dissociative Photodetachment Studies of Cooled HOCO¯ Anions Revealing Dissociation Below the Barrier to H + CO2

(2010) Christopher J. Johnson et al.   Journal of Physical Chemistry Letters

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

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

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation