Permutation invariant polynomial neural network approach to fitting potential energy surfaces

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

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

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

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

State-to-state quantum dynamics of the O(P3)+OH(Π2)→H(S2)+O2(Σ3g−) reaction

(2010) Jianyi Ma et al.   JOURNAL OF CHEMICAL PHYSICS

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

Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

(2009) Zhigang Sun et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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