High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

Proton-Transfer-Driven Water Exchange Mechanism in the Na+ Solvation Shell

(2017) Matti Hellström et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton-Transfer Mechanisms at the Water–ZnO Interface: The Role of Presolvation

(2017) Vanessa Quaranta et al.   Journal of Physical Chemistry Letters

Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations

(2017) Matti Hellström et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

(2017) Dennis Kuchenbecker et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accelerated path integral methods for atomistic simulations at ultra-low temperatures

(2016) Felix Uhl et al.   JOURNAL OF CHEMICAL PHYSICS

High order path integrals made easy

(2016) Venkat Kapil et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

(2016) Bingqing Cheng et al.   Journal of Physical Chemistry Letters

Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces

(2016) Suresh Kondati Natarajan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Solvation of molecules in superfluid helium enhances the “interaction induced localization” effect

(2014) Łukasz Walewski et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion corrected RPBE studies of liquid water

(2014) Katrin Forster-Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Reactive path integral quantum simulations of molecules solvated in superfluid helium

(2013) Łukasz Walewski et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Helium clusters and droplets: microscopic superfluidity and other quantum effects†

(2013) J. Peter Toennies   MOLECULAR PHYSICS

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Path Integral Monte Carlo Study of4He Clusters Doped with Alkali and Alkali-Earth Ions

(2011) D. E. Galli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Constructing simple yet accurate potentials for describing the solvation of HCl/waterclusters in bulk helium and nanodroplets

(2011) A. Daniel Boese et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Interplay between theory and experiment in investigations of molecules embedded in superfluid helium nanodroplets†

(2008) Krzysztof Szalewicz   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY