Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+

Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine

(2013) Shaun M. Kandathil et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

New Insights in Atom-Atom Interactions for Future Drug Design

(2012) Paul Popelier   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field

(2012) Yun Luo et al.   FARADAY DISCUSSIONS

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

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

Comparing reduced partial charge models with polarizable simulations of ionic liquids

(2012) Christian Schröder   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

(2012) Matthew J. L. Mills et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ion selectivity in channels and transporters

(2011) Benoît Roux et al.   JOURNAL OF GENERAL PHYSIOLOGY

Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments

(2011) Steven Y. Liem et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging

(2011) Matthew J.L. Mills et al.   Computational and Theoretical Chemistry

Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

(2010) Denis Bucher et al.   BIOPHYSICAL JOURNAL

Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution

(2010) Glenn I. Hawe et al.   Journal of Chemical Information and Modeling

A second generation distributed point polarizable water model

(2010) Revati Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential

(2010) Majeed S. Shaik et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

(2010) Johnny C. Wu et al.   Journal of Chemical Theory and Computation

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulation Study of Water Surfaces: Comparison of Flexible Water Models

(2010) Pak K. Yuet et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study

(2010) Eva Pluhařová et al.   Journal of Physical Chemistry C

Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential

(2010) Majeed S. Shaik et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

(2009) Paul L. A. Popelier et al.   INTERNATIONAL JOURNAL OF QUANTUM 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

Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

(2009) Chris M. Handley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Properties and 3D Structure of Liquid Water:  A Perspective from a High-Rank Multipolar Electrostatic Potential

(2008) Steven Y. Liem et al.   Journal of Chemical Theory and Computation

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley et al.   Journal of Chemical Theory and Computation

Intermolecular Potentials

(2008) A. J. Stone   SCIENCE

Subset selection from large datasets for Kriging modeling

(2008) Gijs Rennen   STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION