Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential

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

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

Self-Diffusion of Surface Defects at Copper–Water Interfaces

(2017) Suresh Kondati Natarajan et al.   Journal of Physical Chemistry C

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

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

Water at Interfaces

(2016) Olle Björneholm et al.   CHEMICAL REVIEWS

Concentration-Dependent Proton Transfer Mechanisms in Aqueous NaOH Solutions: From Acceptor-Driven to Donor-Driven and Back

(2016) Matti Hellström et al.   Journal of Physical Chemistry Letters

Catalytic Proton Dynamics at the Water/Solid Interface of Ceria-Supported Pt Clusters

(2016) Matteo Farnesi Camellone et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of a model TiO2 photocatalytic interface

(2016) H. Hussain et al.   NATURE MATERIALS

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

Optical biosensors based on ZnO nanostructures: advantages and perspectives. A review

(2016) Alla Tereshchenko et al.   SENSORS AND ACTUATORS B-CHEMICAL

H-bond and electric field correlations for water in highly hydrated crystals

(2015) Anik Sen et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Proton Migration on Hydrated Surface of Cubic ZrO2: Ab initio Molecular Dynamics Simulation

(2015) Ryuhei Sato et al.   Journal of Physical Chemistry C

Vibrational models for a crystal with 36 water molecules in the unit cell: IR spectra from experiment and calculation

(2015) Pavlin D. Mitev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion corrected RPBE studies of liquid water

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

Solvent-Induced Proton Hopping at a Water–Oxide Interface

(2014) Gabriele Tocci et al.   Journal of Physical Chemistry Letters

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy

(2014) Neerav Kharche et al.   PHYSICAL CHEMISTRY 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

ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces

(2013) Muralikrishna Raju et al.   Journal of Physical Chemistry C

Hydroxyl Identification on ZnO by Infrared Spectroscopies: Theory and Experiments

(2013) Francesc Viñes et al.   Journal of Physical Chemistry C

Recent advances in ZnO nanostructures and thin films for biosensor applications: Review

(2012) Sunil K. Arya et al.   ANALYTICA CHIMICA ACTA

Probing Liquid/Solid Interfaces at the Molecular Level

(2012) Francisco Zaera   CHEMICAL REVIEWS

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

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

The vibrating hydroxide ion in water

(2011) Kersti Hermansson et al.   CHEMICAL PHYSICS LETTERS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Splitting Water on Metal Oxide Surfaces

(2011) Hu Xu et al.   Journal of Physical Chemistry C

Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface

(2011) David Raymand et al.   Journal of Physical Chemistry C

Zinc oxide nanoparticles for selective destruction of tumor cells and potential for drug delivery applications

(2010) John W Rasmussen et al.   Expert Opinion on Drug Delivery

Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: Calculated first-shell anharmonic OH vibrations at 300 K

(2010) Ljupčo Pejov et al.   JOURNAL OF 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

Photocatalytic Water Splitting: Recent Progress and Future Challenges

(2010) Kazuhiko Maeda et al.   Journal of Physical Chemistry Letters

A simple asymmetric lineshape for fitting infrared absorption spectra

(2008) Aaron L. Stancik et al.   VIBRATIONAL SPECTROSCOPY