Paul L. A. Popelier

38 papers Journal 38

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. J. Chem. Inf. Model. Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L. A. Popelier, Ángel Martín Pendás
2024	J	`jnl`	FFLUX molecular simulations driven by atomic Gaussian process regression models. J. Comput. Chem. Yulian T. Manchev, Paul L. A. Popelier
2024	J	`jnl`	Ichor: A Python library for computational chemistry data management and machine learning force field development. J. Comput. Chem. Yulian T. Manchev, Matthew J. Burn, Paul L. A. Popelier
2023	J	`jnl`	Calibration of uncertainty in the active learning of machine learning force fields. Mach. Learn. Sci. Technol. Adam Thomas-Mitchell, Glenn I. Hawe, Paul L. A. Popelier
2023	J	`jnl`	How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach. J. Chem. Inf. Model. Fabio Falcioni, Paul L. A. Popelier
2022	J	`jnl`	Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation. J. Comput. Chem. Matthew J. Burn, Paul L. A. Popelier
2021	J	`jnl`	On the many-body nature of intramolecular forces in FFLUX and its implications. J. Comput. Chem. Anton Konovalov, Benjamin C. B. Symons, Paul L. A. Popelier
2020	J	`jnl`	A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics. J. Comput. Chem. Zak E. Hughes, Emmanuel Ren, Joseph C. R. Thacker, Benjamin C. B. Symons, Arnaldo F. Silva, Paul L. A. Popelier
2019	J	`jnl`	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. J. Comput. Chem. Mark A. Vincent, Arnaldo F. Silva, Paul L. A. Popelier
2019	J	`jnl`	Nine questions on energy decomposition analysis. J. Comput. Chem. 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, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
2018	J	`jnl`	A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms. J. Comput. Chem. Paul L. A. Popelier
2018	J	`jnl`	An interacting quantum atom study of model SN2 reactions (X-···CH3X, X = F, Cl, Br, and I). J. Comput. Chem. Ibon Alkorta, Joseph C. R. Thacker, Paul L. A. Popelier
2017	J	`jnl`	FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains. J. Comput. Chem. Timothy L. Fletcher, Paul L. A. Popelier
2017	J	`jnl`	Rhorix: An interface between quantum chemical topology and the 3D graphics program blender. J. Comput. Chem. Matthew J. L. Mills, Kenneth L. Sale, Blake A. Simmons, Paul L. A. Popelier
2017	J	`jnl`	Toward amino acid typing for proteins in FFLUX. J. Comput. Chem. Timothy L. Fletcher, Paul L. A. Popelier
2017	J	`jnl`	Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective. J. Comput. Chem. Peter Maxwell, Paul L. A. Popelier
2016	J	`jnl`	FEREBUS: Highly parallelized engine for kriging training. J. Comput. Chem. Nicodemo Di Pasquale, Michael Bane, Stuart J. Davie, Paul L. A. Popelier
2016	J	`jnl`	Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study. J. Chem. Inf. Model. Jérôme Graton, Jean-Yves Le Questel, Peter Maxwell, Paul L. A. Popelier
2016	J	`jnl`	Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer. J. Comput. Chem. Stuart J. Davie, Nicodemo Di Pasquale, Paul L. A. Popelier
2016	J	`jnl`	The AIBLHiCoS Method: Predicting Aqueous p J. Chem. Inf. Model. Cate Anstöter, Beth A. Caine, Paul L. A. Popelier
2015	J	`jnl`	Prediction of conformationally dependent atomic multipole moments in carbohydrates. J. Comput. Chem. Salvatore Cardamone, Paul L. A. Popelier
2015	J	`jnl`	Realistic sampling of amino acid geometries for a multipolar polarizable force field. J. Comput. Chem. Timothy J. Hughes, Salvatore Cardamone, Paul L. A. Popelier
2014	J	`jnl`	Multipolar electrostatics for proteins: Atom-atom electrostatic energies in crambin. J. Comput. Chem. Yongna Yuan, Matthew J. L. Mills, Paul L. A. Popelier
2014	J	`jnl`	Theoretical Prediction of Hydrogen-Bond Basicity p J. Chem. Inf. Model. Anthony J. Green, Paul L. A. Popelier
2013	J	`jnl`	Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine. J. Comput. Chem. Shaun M. Kandathil, Timothy L. Fletcher, Yongna Yuan, Joshua D. Knowles, Paul L. A. Popelier
2013	J	`jnl`	Characterization of Heterocyclic Rings through Quantum Chemical Topology. J. Chem. Inf. Model. Mark Z. Griffiths, Paul L. A. Popelier
2010	J	`jnl`	Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution. J. Chem. Inf. Model. Glenn I. Hawe, Ibon Alkorta, Paul L. A. Popelier
2009	J	`jnl`	Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design. J. Chem. Inf. Model. Michael Devereux, Paul L. A. Popelier, Iain M. McLay
2009	J	`jnl`	Toward an J. Comput. Chem. Michael Devereux, Paul L. A. Popelier, Iain M. McLay
2009	J	`jnl`	p J. Chem. Inf. Model. Alex P. Harding, David C. Wedge, Paul L. A. Popelier
2007	J	`jnl`	Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields. J. Comput. Chem. Michel Rafat, Paul L. A. Popelier
2007	J	`jnl`	Long range behavior of high-rank topological multipole moments. J. Comput. Chem. Michel Rafat, Paul L. A. Popelier
2007	J	`jnl`	Visualization and integration of quantum topological atoms by spatial discretization into finite elements. J. Comput. Chem. Michel Rafat, Paul L. A. Popelier
2004	J	`jnl`	Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives. J. Comput. Aided Mol. Des. Paul J. Smith, Paul L. A. Popelier
2004	J	`jnl`	Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives. J. Comput. Aided Mol. Des. Paul L. A. Popelier, Paul J. Smith, Usman A. Chaudry
2003	J	`jnl`	An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function. J. Comput. Chem. Nathaniel O. J. Malcolm, Paul L. A. Popelier
2003	J	`jnl`	An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY. J. Comput. Chem. Nathaniel O. J. Malcolm, Paul L. A. Popelier
2001	J	`jnl`	Quantum Molecular Similarity. 3. QTMS Descriptors. J. Chem. Inf. Comput. Sci. S. E. O'Brien, Paul L. A. Popelier