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

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

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

Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers

(2014) R. Otto et al.   SCIENCE

Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

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

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

Mode specificity in the H + H2O → H2 + OH reaction: A full-dimensional quantum dynamics study

(2013) Bina Fu 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

A global potential energy surface for the H2 + OH ↔ H2O + H 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

Stability of the Ground and Low-Lying Vibrational States of the Ammonium Radical

(2013) John D. Savee 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

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

SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H2 + NH2 → H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE

(2013) YANG YANG et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Mode selectivity in methane dissociative chemisorption on Ni(111)

(2013) Bin Jiang et al.   Chemical Science

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Quantum approaches to polyatomic reaction dynamics

(2012) Gunnar Nyman et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

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

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

Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

(2012) Jun Li et al.   Chemical Science

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

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

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept

(2011) Uwe Manthe   MOLECULAR PHYSICS

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D

(2011) C. Xiao et al.   SCIENCE

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Potential Energy Surface and Kinetics of the NH3+ H → NH2+ H2Hydrogen Abstraction and the Ammonia Inversion Reactions

(2010) J. Espinosa-Garcia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasi-Classical Trajectory Calculations of the Hydrogen Abstraction Reaction H + NH3

(2010) Joaquín Espinosa-García et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Potential Energy Surfaces Fitted by Artificial Neural Networks

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

Permutationally invariant potential energy surfaces in high dimensionality

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

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

Full-dimensional quantum dynamics of Ã-state photodissociation of ammonia: Absorption spectra

(2008) Wenzhen Lai et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional time-dependent quantum dynamics study of the H+NH3→H2+NH2 reaction

(2008) Minghui Yang   JOURNAL OF CHEMICAL PHYSICS