4.6 Article

Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials

Related references

Note: Only part of the references are listed.
Article Physics, Condensed Matter

Next generation interatomic potentials for condensed systems

Christopher Michael Handley et al.

EUROPEAN PHYSICAL JOURNAL B (2014)

Article Chemistry, Physical

Reactive Many-Body Expansion for a Protonated Water Cluster

Peter Pinski et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

Tobias Morawietz et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Article Physics, Condensed Matter

Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

Nongnuch Artrith et al.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2013)

Article Chemistry, Physical

A Full-Dimensional Neural Network Potential-Energy Surface for Water Clusters up to the Hexamer

Tobias Morawietz et al.

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2013)

Review Chemistry, Multidisciplinary

Liquid Water: From Symmetry Distortions to Diffusive Motion

Noam Agmon

ACCOUNTS OF CHEMICAL RESEARCH (2012)

Review Chemistry, Multidisciplinary

The Curious Case of the Hydrated Proton

Chris Knight et al.

ACCOUNTS OF CHEMICAL RESEARCH (2012)

Article Chemistry, Physical

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

K. V. Jovan Jose et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Materials Science, Multidisciplinary

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

Nongnuch Artrith et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Neural network interatomic potential for the phase change material GeTe

Gabriele C. Sosso et al.

PHYSICAL REVIEW B (2012)

Article Physics, Multidisciplinary

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Matthias Rupp et al.

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Physical

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

Joerg Behler

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Proton transfer reactions and dynamics in protonated water clusters

Charoensak Lao-ngam et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

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

Joerg Behler

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Simulating water with rigid non-polarizable models: a general perspective

Carlos Vega et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Materials Science, Multidisciplinary

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

Nongnuch Artrith et al.

PHYSICAL REVIEW B (2011)

Review Chemistry, Physical

Potential Energy Surfaces Fitted by Artificial Neural Networks

Chris M. Handley et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Article Materials Science, Multidisciplinary

Ab initio quality neural-network potential for sodium

Hagai Eshet et al.

PHYSICAL REVIEW B (2010)

Article Materials Science, Multidisciplinary

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)

Article Physics, Multidisciplinary

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

Albert P. Bartok et al.

PHYSICAL REVIEW LETTERS (2010)

Article Computer Science, Interdisciplinary Applications

TiREX: Replica-exchange molecular dynamics using TINKER

Evgeni S. Penev et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Review Computer Science, Interdisciplinary Applications

Ab initio molecular simulations with numeric atom-centered orbitals

Volker Blum et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Review Chemistry, Physical

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

Chris M. Handley et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

Classification of OH Bonds and Infrared Spectra of the Topology-Distinct Protonated Water Clusters H3O+(H2O)n-1 (n ≤ 7)

Maihemutijiang Jieli et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

A Modified MSEVB Force Field for Protonated Water Clusters

R. Kumar et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

Article Multidisciplinary Sciences

Predictions of the properties of water from first principles

Robert Bukowski et al.

SCIENCE (2007)

Review Physics, Multidisciplinary

Coupled-cluster theory in quantum chemistry

Rodney J. Bartlett et al.

REVIEWS OF MODERN PHYSICS (2007)

Review Chemistry, Physical

A nested molecule-independent neural network approach for high-quality potential fits

S Manzhos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Review Chemistry, Multidisciplinary

Structure and dynamics of OH-(aq)

ME Tuckerman et al.

ACCOUNTS OF CHEMICAL RESEARCH (2006)

Article Multidisciplinary Sciences

Spectral signatures of hydrated proton vibrations in water clusters

JM Headrick et al.

SCIENCE (2005)

Article Chemistry, Physical

Protonated water clusters described by an empirical valence bond potential

T James et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Ab initio potential energy and dipole moment surfaces for H5O+2 -: art. no. 044308

XC Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Multidisciplinary Sciences

The structure of the first coordination shell in liquid water

P Wernet et al.

SCIENCE (2004)

Article Chemistry, Physical

Classical and quasiclassical spectral analysis of CH5+ using an ab initio potential energy surface

A Brown et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

A theoretical study of vibrational mode coupling in H5O2+

J Dai et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Multidisciplinary Sciences

Gas-phase infrared spectrum of the protonated water dimer

KR Asmis et al.

SCIENCE (2003)

Article Chemistry, Physical

A reappraisal of what we have learnt during three decades of computer simulations on water

B Guillot

JOURNAL OF MOLECULAR LIQUIDS (2002)

Article Chemistry, Physical

A polarizable force field for water using an artificial neural network

KH Cho et al.

JOURNAL OF MOLECULAR STRUCTURE (2002)

Article Multidisciplinary Sciences

First-principles theory for the H+H2O, D2O reactions

DH Zhang et al.

SCIENCE (2000)

Article Chemistry, Physical

Global minima of protonated water clusters

MP Hodges et al.

CHEMICAL PHYSICS LETTERS (2000)