相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges
Tobias Morawietz et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
High-dimensional neural network potentials for metal surfaces: A prototype study for copper
Nongnuch Artrith et al.
PHYSICAL REVIEW B (2012)
Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine
Matthew J. L. Mills et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2011)
Nucleation mechanism for the direct graphite-to-diamond phase transition
Rustam Z. Khaliullin et al.
NATURE MATERIALS (2011)
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Joerg Behler
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide
Nongnuch Artrith et al.
PHYSICAL REVIEW B (2011)
Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging
Matthew J. L. Mills et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2011)
Potential Energy Surfaces Fitted by Artificial Neural Networks
Chris M. Handley et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Ab initio quality neural-network potential for sodium
Hagai Eshet et al.
PHYSICAL REVIEW B (2010)
Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface
Rustam Z. Khaliullin et al.
PHYSICAL REVIEW B (2010)
Signatures of nonadiabatic O-2 dissociation at Al(111): First-principles fewest-switches study
Christian Carbogno et al.
PHYSICAL REVIEW B (2010)
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Albert P. Bartok et al.
PHYSICAL REVIEW LETTERS (2010)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations
M. Malshe et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning
Chris M. Handley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface
Sergei Manzhos et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Beyond point charges: Dynamic polarization from neural net predicted multipole moments
Michael G. Darley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Mapping Potential Energy Surfaces by Neural Networks: The ethanol/Au(111) interface
Diogo A. R. S. Latino et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2008)
Silicon potentials investigated using density functional theory fitted neural networks
E. Sanville et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations
Joerg Behler et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2008)
Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface
Joerg Behler et al.
PHYSICAL REVIEW B (2008)
Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)
Christian Carbogno et al.
PHYSICAL REVIEW LETTERS (2008)
Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2008)
A polarizable high-rank quantum topological electrostatic potential developed using neural networks: Molecular dynamics simulations on the hydrogen fluoride dimer
S. Houlding et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling
Jeffery Ludwig et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feedforward neural networks.: II.: Numerical application of the method
M. Malshe et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Representing molecule-surface interactions with symmetry-adapted neural networks
Jorg Behler et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions
Sergei Manzhos et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
A new approach to potential fitting using neural networks
A. Bholoa et al.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2007)
Bond-order potentials through the ages
M. W. Finnis
PROGRESS IN MATERIALS SCIENCE (2007)
A random-sampling high dimensional model representation neural network for building potential energy surfaces
Sergei Manzhos et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A nested molecule-independent neural network approach for high-quality potential fits
S Manzhos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface
S Lorenz et al.
PHYSICAL REVIEW B (2006)
Analytic bond-order potential for predicting structural trends across the sp-valent elements -: art. no. 144105
R Drautz et al.
PHYSICAL REVIEW B (2005)
Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks -: art. no. 084104
LM Raff et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Dissociation of O2 at Al(111):: The role of spin selection rules -: art. no. 036104
J Behler et al.
PHYSICAL REVIEW LETTERS (2005)
A theoretical study on the inner-valence photoelectron spectra lying between 21 and 26 eV of the O2 molecule -: art. no. 044302
K Takeshita et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
S Lorenz et al.
CHEMICAL PHYSICS LETTERS (2004)
Interpolating moving least-squares methods for fitting potential energy surfaces: Detailed analysis of one-dimensional applications
GG Maisuradze et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
分享论文
