A neural-network potential through charge equilibration for WS2: From clusters to sheets

Neural network based coupled diabatic potential energy surfaces for reactive scattering

(2017) Tim Lenzen et al.   JOURNAL OF CHEMICAL PHYSICS

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

(2016) Justin A. Lemkul et al.   CHEMICAL REVIEWS

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

(2016) Roohollah Hafizi et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

High Pressure Vibrational Properties of WS2 Nanotubes

(2016) K. R. O’Neal et al.   NANO LETTERS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Direct Observation of Degenerate Two-Photon Absorption and Its Saturation in WS2 and MoS2 Monolayer and Few-Layer Films

(2015) Saifeng Zhang et al.   ACS Nano

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Metallic 1T phase MoS2 nanosheets as supercapacitor electrode materials

(2015) Muharrem Acerce et al.   Nature Nanotechnology

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

WS2 mode-locked ultrafast fiber laser

(2015) Dong Mao et al.   Scientific Reports

Free-Standing Hierarchically Sandwich-Type Tungsten Disulfide Nanotubes/Graphene Anode for Lithium-Ion Batteries

(2014) Renjie Chen et al.   NANO LETTERS

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

Extraordinary Second Harmonic Generation in Tungsten Disulfide Monolayers

(2014) Corey Janisch et al.   Scientific Reports

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution

(2013) Damien Voiry et al.   NATURE MATERIALS

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Unexpected Stable Stoichiometries of Sodium Chlorides

(2013) W. Zhang et al.   SCIENCE

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Theoretical Study of the Mechanical Behavior of Individual TiS2 and MoS2 Nanotubes

(2012) Tommy Lorenz et al.   Journal of Physical Chemistry C

Synthesis of Surface-Functionalized WS2 Nanosheets and Performance as Li-Ion Battery Anodes

(2012) R. Bhandavat et al.   Journal of Physical Chemistry Letters

Extraordinary Room-Temperature Photoluminescence in Triangular WS2 Monolayers

(2012) Humberto R. Gutiérrez et al.   NANO LETTERS

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

(2012) Qing Hua Wang et al.   Nature Nanotechnology

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

(2011) Roman M. Balabin 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

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

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initioquality neural-network potential for sodium

(2010) Hagai Eshet 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

Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride

(2010) Noa Marom et al.   PHYSICAL REVIEW LETTERS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY