Lista de obras - Jörg Behler - Dominio Público Uruguay

A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

article

A density-functional theory-based neural network potential for water clusters including van der Waals corrections.

artículo científico publicado en 2013

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

artículo científico publicado en 2012

Ab initio thermodynamics of liquid and solid water

artículo científico publicado en 2019

Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001).

artículo científico publicado en 2017

Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD + Cu(111)

artículo científico publicado en 2019

An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality

scientific article published on 11 September 2020

Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N on Ru(0001)

artículo científico publicado en 2018

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

artículo científico publicado en 2011

Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground

scientific article published on 04 December 2019

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

artículo científico publicado en 2018

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes.

artículo científico publicado en 2016

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

artículo científico publicado en 2018

Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back.

artículo científico publicado en 2016

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

artículo científico publicado en 2012

Correction: A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

artículo científico publicado en 2020

Dissociation of O2 at Al(111): the role of spin selection rules.

artículo científico publicado en 2005

Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe

scientific article published on 13 November 2014

Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe

Erratum: "Perspective: Machine learning potentials for atomistic simulations" [J. Chem. Phys. 145, 170901 (2016)].

artículo científico publicado en 2016

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations.

artículo científico publicado en 2013

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

artículo científico publicado en 2008

First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems

artículo científico publicado en 2017

From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5

scientific article published on 29 May 2019

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

artículo científico publicado en 2007

Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms

artículo científico publicado en 2020

High order path integrals made easy ⬇️

artículo científico publicado en 2016

How van der Waals interactions determine the unique properties of water ⬇️

artículo científico publicado en 2016

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials

artículo científico publicado en 2019

Machine learning molecular dynamics for the simulation of infrared spectra.

artículo científico publicado en 2017

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential

article

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

artículo científico publicado en 2008

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

scientific article published on 13 March 2012

Mode specific dynamics in the H2 + SH → H + H2S reaction.

artículo científico publicado en 2016

Molecular Composition of Liquid Sulfur

article

Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces.

artículo científico publicado en 2016

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

artículo científico publicado el 13 de septiembre de 2011

New Insights into the Catalytic Activity of Cobalt Orthophosphate Co3 (PO4 )2 from Charge Density Analysis

scientific article published on 08 November 2019

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations

artículo científico publicado en 2018

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

artículo científico publicado en 2016

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

artículo científico publicado en 2011

One-dimensional two-dimensional proton transport processes at solid-liquid zinc-oxide-water interfaces

scientific article published on 05 November 2018

Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001).

artículo científico publicado en 2019

Parallel Multistream Training of High-Dimensional Neural Network Potentials

scientific article published on 29 April 2019

Peeling by Nanomechanical Forces: A Route to Selective Creation of Surface Structures

scientific article published on 15 July 2015

Performance and Cost Assessment of Machine Learning Interatomic Potentials

scientific article published on 22 January 2020

Perspective: Machine learning potentials for atomistic simulations

artículo científico publicado en 2016

Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels

artículo científico publicado en 2020

Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations

Proton-Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation.

artículo científico publicado en 2017

Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation Shell

artículo científico publicado en 2017

Representing molecule-surface interactions with symmetry-adapted neural networks.

artículo científico publicado en 2007

Representing potential energy surfaces by high-dimensional neural network potentials

artículo científico

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

artículo científico publicado en 2014

Structure Determination of Isolated Metal Clusters via Far-Infrared Spectroscopy

artículo científico publicado en 2004

Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra.

artículo científico publicado en 2005

Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations.

artículo científico publicado en 2016

Surface phase diagram prediction from a minimal number of DFT calculations: redox-active adsorbates on zinc oxide

artículo científico publicado en 2017

Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics

artículo científico publicado en 2019

Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions

scientific article published on 02 January 2020

Lista de obras de Jörg Behler

A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

A density-functional theory-based neural network potential for water clusters including van der Waals corrections.

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

Ab initio thermodynamics of liquid and solid water

Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001).

Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD + Cu(111)

An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality

Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N on Ru(0001)

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

Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes.

Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions

Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back.

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

Correction: A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

Dissociation of O2 at Al(111): the role of spin selection rules.

Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe

Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe

Erratum: "Perspective: Machine learning potentials for atomistic simulations" [J. Chem. Phys. 145, 170901 (2016)].

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations.

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

First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems

From Molecular Fragments to the Bulk: Development of a Neural Network Potential for MOF-5

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms

High order path integrals made easy ⬇️

How van der Waals interactions determine the unique properties of water ⬇️

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials

Machine learning molecular dynamics for the simulation of infrared spectra.

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential

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

Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure

Mode specific dynamics in the H2 + SH → H + H2S reaction.

Molecular Composition of Liquid Sulfur

Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces.

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

New Insights into the Catalytic Activity of Cobalt Orthophosphate Co3 (PO4 )2 from Charge Density Analysis

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

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

One-dimensional two-dimensional proton transport processes at solid-liquid zinc-oxide-water interfaces

Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001).

Parallel Multistream Training of High-Dimensional Neural Network Potentials

Peeling by Nanomechanical Forces: A Route to Selective Creation of Surface Structures

Performance and Cost Assessment of Machine Learning Interatomic Potentials

Perspective: Machine learning potentials for atomistic simulations

Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels

Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations

Proton-Transfer Mechanisms at the Water-ZnO Interface: The Role of Presolvation.

Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation Shell

Representing molecule-surface interactions with symmetry-adapted neural networks.

Representing potential energy surfaces by high-dimensional neural network potentials

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

Structure Determination of Isolated Metal Clusters via Far-Infrared Spectroscopy

Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra.

Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations.

Surface phase diagram prediction from a minimal number of DFT calculations: redox-active adsorbates on zinc oxide

Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics

Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions