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

Communication: Covalent nature of X⋯H2O (X = F, Cl, and Br) interactions

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

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

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

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

Global ab initio ground-state potential energy surface of N4

(2013) Yuliya Paukku 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

Accurate Determination of Barrier Height and Kinetics for the F + H2O → HF + OH Reaction

(2013) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

Modified Feed-Forward Neural Network Structures and Combined-Function-Derivative Approximations Incorporating Exchange Symmetry for Potential Energy Surface Fitting

(2012) Hieu T. T. Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang 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

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

Shape resonance in the H + D2O → D + HOD reaction: a full-dimensional quantum dynamics study

(2011) Bina Fu et al.   Chemical Science

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

Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting

(2009) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

(2009) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

(2009) A. Pukrittayakamee 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

Ab Initio Wavenumber Accurate Spectroscopy:1CH2and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces†

(2009) Richard Dawes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Investigation of the Bimolecular Reaction BeH + H2→ BeH2+ H on an ab Initio Potential-Energy Surface Obtained Using Neural Network Methods with Both Potential and Gradient Accuracy Determination

(2009) Hung M. Le et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Real wavepacket code for reactive scattering

(2008) Jordi Mayneris et al.   COMPUTER PHYSICS COMMUNICATIONS

Cis→trans, trans→cis isomerizations and N–O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting

(2008) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions

(2008) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS