Paul L. A. Popelier
Orcid: 0000-0001-9053-1363
According to our database1,
Paul L. A. Popelier
authored at least 35 papers
between 2001 and 2023.
Collaborative distances:
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Bibliography
2023
Mach. Learn. Sci. Technol., December, 2023
J. Chem. Inf. Model., July, 2023
2022
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation.
J. Comput. Chem., 2022
2021
J. Comput. Chem., 2021
2020
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics.
J. Comput. Chem., 2020
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.
J. Comput. Chem., 2019
2018
A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.
J. Comput. Chem., 2018
An interacting quantum atom study of model SN2 reactions (X-···CH3X, X = F, Cl, Br, and I).
J. Comput. Chem., 2018
2017
Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.
J. Comput. Chem., 2017
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.
J. Comput. Chem., 2017
FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.
J. Comput. Chem., 2017
2016
Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study.
J. Chem. Inf. Model., 2016
The AIBLHiCoS Method: Predicting Aqueous p<i>K</i><sub>a</sub> Values from Gas-Phase Equilibrium Bond Lengths.
J. Chem. Inf. Model., 2016
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer.
J. Comput. Chem., 2016
2015
Realistic sampling of amino acid geometries for a multipolar polarizable force field.
J. Comput. Chem., 2015
J. Comput. Chem., 2015
2014
Theoretical Prediction of Hydrogen-Bond Basicity p<i>K</i><sub>BHX</sub> Using Quantum Chemical Topology Descriptors.
J. Chem. Inf. Model., 2014
J. Comput. Chem., 2014
2013
J. Chem. Inf. Model., 2013
Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine.
J. Comput. Chem., 2013
2010
J. Chem. Inf. Model., 2010
2009
J. Chem. Inf. Model., 2009
Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design.
J. Chem. Inf. Model., 2009
Toward an <i>ab initio</i> fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment.
J. Comput. Chem., 2009
2007
Visualization and integration of quantum topological atoms by spatial discretization into finite elements.
J. Comput. Chem., 2007
J. Comput. Chem., 2007
Atom-atom partitioning of total (super)molecular energy: The hidden terms of classical force fields.
J. Comput. Chem., 2007
2004
Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives.
J. Comput. Aided Mol. Des., 2004
Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives.
J. Comput. Aided Mol. Des., 2004
2003
An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function.
J. Comput. Chem., 2003
An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY.
J. Comput. Chem., 2003
2001