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Journal of Computational Chemistry|September 27, 2022
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulationMatthew J Burn, Paul L A PopelierThe Journal of Chemical Physics|August 11, 2020
Creating Gaussian process regression models for molecular simulations using adaptive samplingMatthew J Burn, Paul L A PopelierJournal of Chemical Theory and Computation|February 9, 2023
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole MomentsMatthew J Burn, Paul L A PopelierJournal of Computational Chemistry|August 31, 2024
Ichor: A Python library for computational chemistry data management and machine learning force field developmentYulian T Manchev, Matthew J Burn, Paul L A PopelierJournal of Molecular Modeling|August 25, 2022
Non-covalent interactions from a Quantum Chemical Topology perspectivePaul L A PopelierThe Journal of Physical Chemistry. A|October 8, 2011
Fully analytical integration over the 3D volume bounded by the β sphere in topological atomsPaul L A PopelierJournal of Computational Chemistry|January 12, 2018
A fully analytical integration of properties over the 3D volume of the β sphere in topological atomsPaul L A PopelierThe Journal of Physical Chemistry. A|January 6, 2023
Linking the Interatomic Exchange-Correlation Energy to Experimental <i>J</i>-Coupling ConstantsIbon Alkorta, Paul L A PopelierThe Journal of Physical Chemistry. B|March 6, 2009
Prediction of interaction energies of substituted hydrogen-bonded Watson-Crick cytosine:guanine(8X) base pairsChunxia Xue, Paul L A PopelierJournal of the American Chemical Society|July 18, 2002
The elusive atomic rationale for DNA base pair stabilityPaul L A Popelier, Laurent JoubertPageof 15