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

Prediction of vibrational frequencies of possible intermediates and side products of the methanol synthesis on ZnO(0001¯) by ab initio calculations

(2012) Jörg Koßmann et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Modified Feed-Forward Neural Network Structures and Combined-Function-Derivative Approximations Incorporating Exchange Symmetry for Potential Energy Surface Fitting

(2012) Hieu T. T. Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Breakdown of Stokes-Einstein relation in the supercooled liquid state of phase change materials

(2012) G. C. Sosso et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Thermal transport in phase-change materials from atomistic simulations

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

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

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

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

(2012) Hagai Eshet et al.   PHYSICAL REVIEW LETTERS

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts

(2012) M. Behrens et al.   SCIENCE

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

(2012) Matthew J. L. Mills et al.   THEORETICAL CHEMISTRY ACCOUNTS

Methanol synthesis on ZnO(0001¯). III. Free energy landscapes, reaction pathways, and mechanistic insights

(2011) Janos Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermal behavior of MOCVD-grown Cu-clusters on ZnO(101̄0)

(2011) Martin Kroll et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures

(2011) O. Warschkow et al.   PHYSICAL REVIEW B

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

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Shallow Donor States Induced by In-Diffused Cu in ZnO: A Combined HREELS and Hybrid DFT Study

(2011) Hengshan Qiu et al.   PHYSICAL REVIEW LETTERS

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

Density functional study of oxygen on Cu(100) and Cu(110) surfaces

(2010) X. Duan 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

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

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Atomistic modelling of materials with bond-order potentials

(2009) Thomas Hammerschmidt et al.   International Journal of Materials Research

Temperature Stabilized Surface Reconstructions at Polar ZnO(0001)

(2009) Markus Valtiner et al.   PHYSICAL REVIEW LETTERS

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

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

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

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