On representing chemical environments

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

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

(2012) Nongnuch Artrith 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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Can we really do computer-aided drug design?

(2011) Matthew Segall   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Crystal fingerprint space – a novel paradigm for studying crystal-structure sets

(2010) Mario Valle et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Racah’s method for general subalgebra chains: Coupling coefficients of SO(5) in canonical and physical bases

(2010) M. A. Caprio et al.   JOURNAL OF MATHEMATICAL PHYSICS

Efficient Sampling of Atomic Configurational Spaces

(2010) Lívia B. Pártay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning

(2009) Chris M. Handley et al.   Journal of Chemical Theory and Computation

Connections between the energy functional and interaction potentials for materials simulations

(2009) Christopher D. Taylor   PHYSICAL REVIEW B

Silicon potentials investigated using density functional theory fitted neural networks

(2008) E Sanville et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Highly compressed ammonia forms an ionic crystal

(2008) Chris J. Pickard et al.   NATURE MATERIALS

An accurate analytic representation of the water pair potential

(2008) Wojciech Cencek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS