Communication: Fitting potential energy surfaces with fundamental invariant neural network

Recent Advances in Quantum Dynamics of Bimolecular Reactions

(2016) Dong H. Zhang et al.   Annual Review of Physical Chemistry

Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane

(2016) Zhiqiang Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

(2015) Moumita Majumder et al.   MOLECULAR PHYSICS

A Full-Dimensional Global Potential Energy Surface of H3O+(ã3A) for the OH+(X̃3Σ–) + H2(X̃1Σg+) → H(2S) + H2O+(X̃2B1) Reaction

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

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

Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure

(2013) Daniel Opalka et al.   JOURNAL OF CHEMICAL PHYSICS

Minimal generating sets of non-modular invariant rings of finite groups

(2012) Simon A. King   JOURNAL OF SYMBOLIC COMPUTATION

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

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

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

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