A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit

(2014) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study

(2014) Hongwei Song et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The origin of rotational enhancement effect for the reaction of H2O+ + H2 (D2)

(2014) Anyang Li et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model

(2014) Jun Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

(2014) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrationally Promoted Dissociation of Water on Ni(111)

(2014) P. M. Hundt et al.   SCIENCE

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

The translational, rotational, and vibrational energy effects on the chemical reactivity of water cation H2O+(X 2B1) in the collision with deuterium molecule D2

(2013) Yuntao Xu et al.   JOURNAL OF CHEMICAL PHYSICS

A new ab initio based global HOOH(13A″) potential energy surface for the O(3P) + H2O(X1A1) ↔ OH(X2Π) + OH(X2Π) reaction

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

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model

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

Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O

(2013) Jun Li 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

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

On the Choice of the Ab Initio Level of Theory for Potential Energy Surface Developments

(2013) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface

(2013) Bin Jiang et al.   Journal of Physical Chemistry C

Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H2O (X = H, F, O(3P), and Cl) Reactions

(2013) Bin Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mode selectivity in methane dissociative chemisorption on Ni(111)

(2013) Bin Jiang et al.   Chemical Science

Excited OH+, H2O+, and H3O+in NGC 4418 and Arp 220

(2012) E. González-Alfonso et al.   ASTRONOMY & ASTROPHYSICS

THE CHEMISTRY OF INTERSTELLAR OH+, H2O+, AND H3O+: INFERRING THE COSMIC-RAY IONIZATION RATES FROM OBSERVATIONS OF MOLECULAR IONS

(2012) David Hollenbach et al.   ASTROPHYSICAL JOURNAL

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Communication: Rovibrationally selected absolute total cross sections for the reaction H2O+(X2B1; v1+v2+v3+ = 000; N+Ka+Kc+) + D2: Observation of the rotational enhancement effect

(2012) Yuntao Xu 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

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

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

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Interstellar OH+, H2O+and H3O+along the sight-line to G10.6–0.4

(2010) M. Gerin et al.   ASTRONOMY & ASTROPHYSICS

Herschel/HIFI observations of interstellar OH+and H2O+towards W49N: a probe of diffuse clouds with a small molecular fraction

(2010) D. A. Neufeld et al.   ASTRONOMY & ASTROPHYSICS

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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