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

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Nucleation mechanism for the direct graphite-to-diamond phase transition

(2011) Rustam Z. Khaliullin et al.   NATURE MATERIALS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Modeling the Crystallization Kinetic Rates of Lactose via Artificial Neural Network

(2010) Shin Yee Wong et al.   CRYSTAL GROWTH & DESIGN

Potential Energy Surfaces Fitted by Artificial Neural Networks

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

Ab initioquality neural-network potential for sodium

(2010) Hagai Eshet et al.   PHYSICAL REVIEW B

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

(2010) Rustam Z. Khaliullin et al.   PHYSICAL REVIEW B

Signatures of nonadiabaticO2dissociation at Al(111): First-principles fewest-switches study

(2010) Christian Carbogno et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

An improved neural network method for solving the Schrödinger equation

(2009) Sergei Manzhos et al.   CANADIAN JOURNAL OF CHEMISTRY

Using a neural network based method to solve the vibrational Schrödinger equation for H2O

(2009) Sergei Manzhos et al.   CHEMICAL PHYSICS LETTERS

Fitting sparse multidimensional data with low-dimensional terms

(2009) Sergei Manzhos et al.   COMPUTER PHYSICS COMMUNICATIONS

Approach to potential energy surfaces by neural networks. A review of recent work

(2009) Diogo A. R. S. Latino et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree–Fock energies, and small subsets of the database

(2009) M. Malshe 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

Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

(2009) Roman M. Balabin 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

Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning

(2009) Chris M. Handley et al.   Journal of Chemical Theory and Computation

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

Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

(2009) Chris M. Handley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improving the B3LYP bond energies by using the X1 method

(2008) Jianming Wu et al.   JOURNAL OF CHEMICAL PHYSICS

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

Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

(2008) Sergei Manzhos et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of analytic interatomic potential functions using neural networks

(2008) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley et al.   Journal of Chemical Theory and Computation

Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(111) interface

(2008) Diogo A.R.S. Latino et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Silicon potentials investigated using density functional theory fitted neural networks

(2008) E Sanville et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

(2008) Jörg Behler et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface

(2008) Jörg Behler et al.   PHYSICAL REVIEW B

Fingerprints for Spin-Selection Rules in the Interaction Dynamics ofO2at Al(111)

(2008) Christian Carbogno et al.   PHYSICAL REVIEW LETTERS

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS