Neural network potentials for dynamics and thermodynamics of gold nanoparticles

Structural Evolution of Core–Shell Gold Nanoclusters: Aun– (n = 42–50)

(2016) Seema Pande et al.   ACS Nano

Modeling of DFT quality neural network potential for sodium clusters: Application to melting of sodium clusters (Na 20 to Na 40 )

(2016) Siva Chiriki et al.   CHEMICAL PHYSICS LETTERS

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

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization

(2016) Huanchen Zhai et al.   Journal of Chemical Theory and Computation

Thermally stable coexistence of liquid and solid phases in gallium nanoparticles

(2016) Maria Losurdo et al.   NATURE MATERIALS

Elucidating the Nature of the Active Phase in Copper/Ceria Catalysts for CO Oxidation

(2016) Joseph S. Elias et al.   ACS Catalysis

A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles

(2016) Zhiyao Duan et al.   Catalysis Science & Technology

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

(2015) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tetrahedral Au17+: A Superatomic Molecule with a Au13 FCC Core

(2015) Lijuan Yan et al.   Journal of Physical Chemistry C

Global minimization of gold clusters by combining neural network potentials and the basin-hopping method

(2015) Runhai Ouyang et al.   Nanoscale

Thermodynamics of nanoalloys

(2015) Florent Calvo   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Isomerism and Structural Fluxionality in the Au26 and Au26– Nanoclusters

(2014) Bastian Schaefer et al.   ACS Nano

Structural Evolution of Medium-Sized Gold Clusters Aun– (n = 36, 37, 38): Appearance of Bulk-Like Face Centered Cubic Fragment

(2014) Nan Shao et al.   Journal of Physical Chemistry C

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Understanding the Composition and Activity of Electrocatalytic Nanoalloys in Aqueous Solvents: A Combination of DFT and Accurate Neural Network Potentials

(2014) Nongnuch Artrith et al.   NANO LETTERS

Thermodynamics at the nanoscale: phase diagrams of nickel–carbon nanoclusters and equilibrium constants for phase transitions

(2014) Yannick Engelmann et al.   Nanoscale

Nanothermodynamics of metal nanoparticles

(2014) Zhen Hua Li et al.   Chemical Science

Automated fit of high-dimensional potential energy surfaces using cluster analysis and interpolation over descriptors of chemical environment

(2013) René Fournier 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

Electronic Shell and Dynamical Coexistence Effects in the Melting of Aluminum Clusters: An Interpretation of the Calorimetric Experiments Through Computer Simulation

(2013) Andrés Aguado et al.   Journal of Physical Chemistry Letters

Probing Liquid/Solid Interfaces at the Molecular Level

(2012) Francisco Zaera   CHEMICAL REVIEWS

Density functional theory guided Monte Carlo simulations: Application to melting of Na13

(2012) Satya Bulusu et al.   JOURNAL OF CHEMICAL PHYSICS

DFT study of the structures and energetics of 98-atom AuPd clusters

(2012) Alina Bruma et al.   Nanoscale

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

(2012) Nongnuch Artrith et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Erratum: High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide [Phys. Rev. B83, 153101 (2011)]

(2012) Nongnuch Artrith 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

Catalytic Activities of Subnanometer Gold Clusters (Au16–Au18, Au20, and Au27–Au35) for CO Oxidation

(2011) Yi Gao et al.   ACS Nano

Melting and Freezing of Metal Clusters

(2011) Andrés Aguado et al.   Annual Review of Physical Chemistry

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Stepwise Melting in Na41+: A First-Principles Critical Analysis of Available Experimental Results

(2011) Andrés Aguado   Journal of Physical Chemistry C

Au40: A large tetrahedral magic cluster

(2011) De-en Jiang et al.   PHYSICAL REVIEW B

Negative heat capacity of small systems in the microcanonical ensemble

(2010) M. A. Carignano et al.   EPL

Gold cluster beyond hollow cage: A double shell structure of Au58

(2010) C. D. Dong et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the Structural Evolution of Medium-Sized Gold Clusters: Aun−(n= 27−35)

(2010) Nan Shao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

A systematic search for minimum structures of small gold clusters Au[sub n] (n=2–20) and their electronic properties

(2009) Behnam Assadollahzadeh et al.   JOURNAL OF CHEMICAL PHYSICS

Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics

(2009) Angelo Vargas et al.   PHYSICAL REVIEW B

Relativistic Effects and the Unique Low-Symmetry Structures of Gold Nanoclusters

(2008) Wei Huang et al.   ACS Nano

Gold—an introductory perspective

(2008) Graham J. Hutchings et al.   CHEMICAL SOCIETY REVIEWS

On the Structure of Thiolate-Protected Au25

(2008) Jaakko Akola et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS

A unified view of ligand-protected gold clusters as superatom complexes

(2008) M. Walter et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Structures of Neutral Au7, Au19, and Au20 Clusters in the Gas Phase

(2008) P. Gruene et al.   SCIENCE