Quantum Molecular Similarity. 3. QTMS Descriptors. - S. E. O'Brien; Paul L. A. Popelier (J. Chem. Inf. Comput. Sci., 2001)

An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY. - Nathaniel O. J. Malcolm; Paul L. A. Popelier (J. Comput. Chem., 2003)

An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function. - Nathaniel O. J. Malcolm; Paul L. A. Popelier (J. Comput. Chem., 2003)

Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives. - Paul L. A. Popelier; Paul J. Smith; Usman A. Chaudry (J. Comput. Aided Mol. Des., 2004)

Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives. - Paul J. Smith; Paul L. A. Popelier (J. Comput. Aided Mol. Des., 2004)

Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields. - Michel Rafat; Paul L. A. Popelier (J. Comput. Chem., 2007)

Long range behavior of high-rank topological multipole moments. - Michel Rafat; Paul L. A. Popelier (J. Comput. Chem., 2007)

Visualization and integration of quantum topological atoms by spatial discretization into finite elements. - Michel Rafat; Paul L. A. Popelier (J. Comput. Chem., 2007)

Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment. - Michael Devereux; Paul L. A. Popelier; Iain M. McLay (J. Comput. Chem., 2009)

Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design. - Michael Devereux; Paul L. A. Popelier; Iain M. McLay (J. Chem. Inf. Model., 2009)

pKa Prediction from "Quantum Chemical Topology" Descriptors. - Alex P. Harding; David C. Wedge; Paul L. A. Popelier (J. Chem. Inf. Model., 2009)

Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution. - Glenn I. Hawe; Ibon Alkorta; Paul L. A. Popelier (J. Chem. Inf. Model., 2010)

Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine. - Shaun M. Kandathil; Timothy L. Fletcher; Yongna Yuan; Joshua D. Knowles; Paul L. A. Popelier (J. Comput. Chem., 2013)

Characterization of Heterocyclic Rings through Quantum Chemical Topology. - Mark Z. Griffiths; Paul L. A. Popelier (J. Chem. Inf. Model., 2013)

Multipolar electrostatics for proteins: Atom-atom electrostatic energies in crambin. - Yongna Yuan; Matthew J. L. Mills; Paul L. A. Popelier (J. Comput. Chem., 2014)

Theoretical Prediction of Hydrogen-Bond Basicity pKBHX Using Quantum Chemical Topology Descriptors. - Anthony J. Green; Paul L. A. Popelier (J. Chem. Inf. Model., 2014)

Prediction of conformationally dependent atomic multipole moments in carbohydrates. - Salvatore Cardamone; Paul L. A. Popelier (J. Comput. Chem., 2015)

Realistic sampling of amino acid geometries for a multipolar polarizable force field. - Timothy J. Hughes; Salvatore Cardamone; Paul L. A. Popelier (J. Comput. Chem., 2015)

Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer. - Stuart J. Davie; Nicodemo Di Pasquale; Paul L. A. Popelier (J. Comput. Chem., 2016)

FEREBUS: Highly parallelized engine for kriging training. - Nicodemo Di Pasquale; Michael Bane; Stuart J. Davie; Paul L. A. Popelier (J. Comput. Chem., 2016)

The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths. - Cate Anstöter; Beth A. Caine; Paul L. A. Popelier (J. Chem. Inf. Model., 2016)

Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study. - Jérôme Graton; Jean-Yves Le Questel; Peter Maxwell; Paul L. A. Popelier (J. Chem. Inf. Model., 2016)

Toward amino acid typing for proteins in FFLUX. - Timothy L. Fletcher; Paul L. A. Popelier (J. Comput. Chem., 2017)

FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains. - Timothy L. Fletcher; Paul L. A. Popelier (J. Comput. Chem., 2017)

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective. - Peter Maxwell; Paul L. A. Popelier (J. Comput. Chem., 2017)

Rhorix: An interface between quantum chemical topology and the 3D graphics program blender. - Matthew J. L. Mills; Kenneth L. Sale; Blake A. Simmons; Paul L. A. Popelier (J. Comput. Chem., 2017)

An interacting quantum atom study of model SN2 reactions (X-···CH3X, X = F, Cl, Br, and I). - Ibon Alkorta; Joseph C. R. Thacker; Paul L. A. Popelier (J. Comput. Chem., 2018)

A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms. - Paul L. A. Popelier (J. Comput. Chem., 2018)

Nine questions on energy decomposition analysis. - Juan Andrés; Paul W. Ayers; Roberto Álvarez Boto; Ramon Carbó-Dorca; Henry Chermette; Jerzy Cioslowski; Julia Contreras-Garcia; David L. Cooper; Gernot Frenking; Carlo Gatti; Farnaz Heidar-Zadeh; Laurent Joubert; et al. (J. Comput. Chem., 2019)

Atomic Partitioning of the MPn (n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach. - Mark A. Vincent; Arnaldo F. Silva; Paul L. A. Popelier (J. Comput. Chem., 2019)

A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics. - Zak E. Hughes; Emmanuel Ren; Joseph C. R. Thacker; Benjamin C. B. Symons; Arnaldo F. Silva; Paul L. A. Popelier (J. Comput. Chem., 2020)

On the many-body nature of intramolecular forces in FFLUX and its implications. - Anton Konovalov; Benjamin C. B. Symons; Paul L. A. Popelier (J. Comput. Chem., 2021)

Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation. - Matthew J. Burn; Paul L. A. Popelier (J. Comput. Chem., 2022)

How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach. - Fabio Falcioni; Paul L. A. Popelier (J. Chem. Inf. Model., 2023)

Calibration of uncertainty in the active learning of machine learning force fields. - Adam Thomas-Mitchell; Glenn I. Hawe; Paul L. A. Popelier (Mach. Learn. Sci. Technol., 2023)

An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. - Miguel Gallegos; Bienfait Kabuyaya Isamura; Paul L. A. Popelier; Ángel Martín Pendás (J. Chem. Inf. Model., 2024)

FFLUX molecular simulations driven by atomic Gaussian process regression models. - Yulian T. Manchev; Paul L. A. Popelier (J. Comput. Chem., 2024)

Ichor: A Python library for computational chemistry data management and machine learning force field development. - Yulian T. Manchev; Matthew J. Burn; Paul L. A. Popelier (J. Comput. Chem., 2024)