Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster

Learning molecular energies using localized graph kernels

(2017) Grégoire Ferré et al.   JOURNAL OF CHEMICAL PHYSICS

Neural network potentials for dynamics and thermodynamics of gold nanoparticles

(2017) Siva Chiriki et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

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

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

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

Probing the Limits of Conventional Extended X-ray Absorption Fine Structure Analysis Using Thiolated Gold Nanoparticles

(2015) Samuel T. Chill et al.   ACS Nano

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

Unraveling structures of protection ligands on gold nanoparticle Au68(SH)32

(2015) W. W. Xu et al.   Science Advances

Magic-Number Gold Nanoclusters with Diameters from 1 to 3.5 nm: Relative Stability and Catalytic Activity for CO Oxidation

(2014) Hui Li et al.   NANO LETTERS

Nanothermodynamics of metal nanoparticles

(2014) Zhen Hua Li et al.   Chemical Science

Atomically Precise Gold Nanoclusters as New Model Catalysts

(2013) Gao Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

On representing chemical environments

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

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

(2012) Alina Bruma et al.   Nanoscale

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

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

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

Connections between the energy functional and interaction potentials for materials simulations

(2009) Christopher D. Taylor   PHYSICAL REVIEW B

Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics

(2009) Angelo Vargas et al.   PHYSICAL REVIEW B

Atomic and electronic structure of gold clusters: understanding flakes, cages and superatoms from simple concepts

(2008) Hannu Häkkinen   CHEMICAL SOCIETY REVIEWS

Biological applications of gold nanoparticles

(2008) Ralph A. Sperling et al.   CHEMICAL SOCIETY REVIEWS

Selective oxidation with dioxygen by gold nanoparticle catalysts derived from 55-atom clusters

(2008) Mark Turner et al.   NATURE