The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

(2017) Mark A. Vincent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantifying Electron Correlation of the Chemical Bond

(2017) James L. McDonagh et al.   Journal of Physical Chemistry Letters

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

(2016) James L. McDonagh et al.   CHEMICAL PHYSICS LETTERS

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Kriging atomic properties with a variable number of inputs

(2016) Stuart J. Davie et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces

(2016) Pushp Bajaj et al.   Journal of Chemical Theory and Computation

Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging

(2016) Nicodemo Di Pasquale et al.   Journal of Chemical Theory and Computation

FEREBUS: Highly parallelized engine for kriging training

(2016) Nicodemo Di Pasquale et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer

(2016) Stuart J Davie et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular simulation by knowledgeable quantum atoms

(2016) Paul L A Popelier   PHYSICA SCRIPTA

Exploring ion induced folding of a single-stranded DNA oligomer from molecular simulation studies

(2016) Kaushik Chakraborty et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging

(2016) Peter Maxwell et al.   THEORETICAL CHEMISTRY ACCOUNTS

Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation

(2015) Paolo Raiteri et al.   Journal of Physical Chemistry C

Prediction of Intramolecular Polarization of Aromatic Amino Acids Using Kriging Machine Learning

(2014) Timothy L. Fletcher et al.   Journal of Chemical Theory and Computation

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests

(2013) Filip Moučka et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

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

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

(2013) Matthew J. L. Mills et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Introductory Lecture: Interpreting and predicting Hofmeister salt ion and solute effects on biopolymer and model processes using the solute partitioning model

(2012) M. Thomas Record et al.   FARADAY DISCUSSIONS

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

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

Further exploring rm2 metrics for validation of QSPR models

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength

(2010) Chao Zhang et al.   Journal of Chemical Theory and Computation

Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite−Water Interface

(2010) Paolo Raiteri et al.   Journal of Physical Chemistry C

Subset selection from large datasets for Kriging modeling

(2008) Gijs Rennen   STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION