Neural network and ReaxFF comparison for Au properties

Grand canonical molecular dynamics simulations of Cu–Au nanoalloys in thermal equilibrium using reactive ANN potentials

(2015) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Theoretical study of the thermally induced structural fluctuations in sub-nanometre size gold clusters

(2015) José Manuel Cabrera-Trujillo et al.   EUROPEAN PHYSICAL JOURNAL D

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Vacancy formation enthalpy of filledd-band noble metals by hybrid functionals

(2014) Weiwei Xing et al.   PHYSICAL REVIEW B

Reactive Potentials for Advanced Atomistic Simulations

(2013) Tao Liang et al.   Annual Review of Materials Research

Parameterization of a reactive force field using a Monte Carlo algorithm

(2013) E. Iype et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

(2013) Laurids Schimka et al.   PHYSICAL REVIEW B

Bond order potential for gold

(2012) M. Backman et al.   EUROPEAN PHYSICAL JOURNAL B

Stable structures and electronic properties of 6-atom noble metal clusters using density functional theory

(2012) N. Phaisangittisakul et al.   JOURNAL OF NANOPARTICLE RESEARCH

Variable Charge Reactive Potential for Hydrocarbons to Simulate Organic-Copper Interactions

(2012) Tao Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

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

(2011) Jörg Behler   JOURNAL OF 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

Reactive forcefield for simulating gold surfaces and nanoparticles

(2010) John A. Keith et al.   PHYSICAL REVIEW B

Self-Diffusion on Au(100): A Density Functional Theory Study

(2009) Kay Pötting et al.   CHEMPHYSCHEM

Development of a ReaxFF description for gold

(2008) T. T. Järvi et al.   EUROPEAN PHYSICAL JOURNAL B

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