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ORCIDPaul L. A. Popelier
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Journal Articles
- 2024
[j37]Yulian T. Manchev
, Paul L. A. Popelier:
FFLUX molecular simulations driven by atomic Gaussian process regression models. J. Comput. Chem. 45(15): 1235-1246 (2024)- [j36]Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L. A. Popelier, Ángel Martín Pendás:
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. J. Chem. Inf. Model. 64(8): 3059-3079 (2024) - 2023
- [j35]Fabio Falcioni, Paul L. A. Popelier:
How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach. J. Chem. Inf. Model. 63(14): 4312-4327 (2023) - [j34]Adam Thomas-Mitchell, Glenn I. Hawe, Paul L. A. Popelier:
Calibration of uncertainty in the active learning of machine learning force fields. Mach. Learn. Sci. Technol. 4(4): 45034 (2023) - 2022
- [j33]Matthew J. Burn, Paul L. A. Popelier:
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation. J. Comput. Chem. 43(31): 2084-2098 (2022) - 2021
- [j32]Anton Konovalov, Benjamin C. B. Symons, Paul L. A. Popelier:
On the many-body nature of intramolecular forces in FFLUX and its implications. J. Comput. Chem. 42(2): 107-116 (2021) - 2020
- [j31]Zak E. Hughes, Emmanuel Ren, Joseph C. R. Thacker, Benjamin C. B. Symons, Arnaldo F. Silva, Paul L. A. Popelier:
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics. J. Comput. Chem. 41(7): 619-628 (2020) - 2019
- [j30]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:
Nine questions on energy decomposition analysis. J. Comput. Chem. 40(26): 2248-2283 (2019) - [j29]Mark A. Vincent, Arnaldo F. Silva, Paul L. A. Popelier:
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. 40(32): 2793-2800 (2019) - 2018
- [j28]Ibon Alkorta, Joseph C. R. Thacker, Paul L. A. Popelier:
An interacting quantum atom study of model SN2 reactions (X-···CH3X, X = F, Cl, Br, and I). J. Comput. Chem. 39(10): 546-556 (2018) - [j27]Paul L. A. Popelier:
A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms. J. Comput. Chem. 39(10): 604-613 (2018) - 2017
- [j26]Timothy L. Fletcher, Paul L. A. Popelier:
Toward amino acid typing for proteins in FFLUX. J. Comput. Chem. 38(6): 336-345 (2017) - [j25]Timothy L. Fletcher, Paul L. A. Popelier:
FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains. J. Comput. Chem. 38(13): 1005-1014 (2017) - [j24]Peter Maxwell, Paul L. A. Popelier:
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective. J. Comput. Chem. 38(29): 2459-2474 (2017) - [j23]Matthew J. L. Mills, Kenneth L. Sale, Blake A. Simmons, Paul L. A. Popelier:
Rhorix: An interface between quantum chemical topology and the 3D graphics program blender. J. Comput. Chem. 38(29): 2538-2552 (2017) - 2016
- [j22]Stuart J. Davie, Nicodemo Di Pasquale, Paul L. A. Popelier:
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer. J. Comput. Chem. 37(27): 2409-2422 (2016) - [j21]Nicodemo Di Pasquale, Michael Bane, Stuart J. Davie, Paul L. A. Popelier:
FEREBUS: Highly parallelized engine for kriging training. J. Comput. Chem. 37(29): 2606-2616 (2016) - [j20]Jérôme Graton, Jean-Yves Le Questel, Peter Maxwell, Paul L. A. Popelier:
Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study. J. Chem. Inf. Model. 56(2): 322-334 (2016) - [j19]Cate Anstöter, Beth A. Caine, Paul L. A. Popelier:
The AIBLHiCoS Method: Predicting Aqueous pKa Values from Gas-Phase Equilibrium Bond Lengths. J. Chem. Inf. Model. 56(3): 471-483 (2016) - 2015
- [j18]Timothy J. Hughes, Salvatore Cardamone, Paul L. A. Popelier:
Realistic sampling of amino acid geometries for a multipolar polarizable force field. J. Comput. Chem. 36(24): 1844-1857 (2015) - [j17]Salvatore Cardamone, Paul L. A. Popelier:
Prediction of conformationally dependent atomic multipole moments in carbohydrates. J. Comput. Chem. 36(32): 2361-2373 (2015) - 2014
- [j16]Yongna Yuan, Matthew J. L. Mills, Paul L. A. Popelier:
Multipolar electrostatics for proteins: Atom-atom electrostatic energies in crambin. J. Comput. Chem. 35(5): 343-359 (2014) - [j15]Anthony J. Green, Paul L. A. Popelier:
Theoretical Prediction of Hydrogen-Bond Basicity pKBHX Using Quantum Chemical Topology Descriptors. J. Chem. Inf. Model. 54(2): 553-561 (2014) - 2013
- [j14]Shaun M. Kandathil, Timothy L. Fletcher, Yongna Yuan, Joshua D. Knowles, Paul L. A. Popelier:
Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine. J. Comput. Chem. 34(21): 1850-1861 (2013) - [j13]Mark Z. Griffiths, Paul L. A. Popelier:
Characterization of Heterocyclic Rings through Quantum Chemical Topology. J. Chem. Inf. Model. 53(7): 1714-1725 (2013) - 2010
- [j12]Glenn I. Hawe, Ibon Alkorta, Paul L. A. Popelier:
Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution. J. Chem. Inf. Model. 50(1): 87-96 (2010) - 2009
- [j11]Michael Devereux, Paul L. A. Popelier, Iain M. McLay:
Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment. J. Comput. Chem. 30(8): 1300-1318 (2009) - [j10]Michael Devereux, Paul L. A. Popelier, Iain M. McLay:
Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design. J. Chem. Inf. Model. 49(6): 1497-1513 (2009) - [j9]Alex P. Harding, David C. Wedge, Paul L. A. Popelier:
pKa Prediction from "Quantum Chemical Topology" Descriptors. J. Chem. Inf. Model. 49(8): 1914-1924 (2009) - 2007
- [j8]Michel Rafat, Paul L. A. Popelier:
Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields. J. Comput. Chem. 28(1): 292-301 (2007) - [j7]Michel Rafat, Paul L. A. Popelier:
Long range behavior of high-rank topological multipole moments. J. Comput. Chem. 28(4): 832-838 (2007) - [j6]Michel Rafat, Paul L. A. Popelier:
Visualization and integration of quantum topological atoms by spatial discretization into finite elements. J. Comput. Chem. 28(16): 2602-2617 (2007) - 2004
- [j5]Paul J. Smith, Paul L. A. Popelier:
Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives. J. Comput. Aided Mol. Des. 18(2): 135-143 (2004) - [j4]Paul L. A. Popelier, Paul J. Smith, Usman A. Chaudry:
Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives. J. Comput. Aided Mol. Des. 18(11): 709-718 (2004) - 2003
- [j3]Nathaniel O. J. Malcolm, Paul L. A. Popelier:
An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY. J. Comput. Chem. 24(4): 437-442 (2003) - [j2]Nathaniel O. J. Malcolm, Paul L. A. Popelier:
An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function. J. Comput. Chem. 24(10): 1276-1282 (2003) - 2001
- [j1]S. E. O'Brien, Paul L. A. Popelier:
Quantum Molecular Similarity. 3. QTMS Descriptors. J. Chem. Inf. Comput. Sci. 41(3): 764-775 (2001)
Coauthor Index
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