The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning

The hydration of serine: multipole moments versus point charges

(2014) Steven Y. Liem et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

(2013) T. Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Covalent Bonding: The Fundamental Role of the Kinetic Energy

(2013) George B Bacskay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging

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

A second generation distributed point polarizable water model

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

Potential Energy Surfaces Fitted by Artificial Neural Networks

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

How Ambiguous Is the Local Kinetic Energy?†

(2010) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

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

Role of Short-Range Electrostatics in Torsional Potentials†

(2008) Michael G. Darley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The importance of multipole moments when describing water and hydrated amino acid cluster geometry

(2008) Majeed Shaik et al.   MOLECULAR PHYSICS

DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals

(2008) M. Leslie   MOLECULAR PHYSICS