Paul L A Popelier

ResearcherID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 76

Top Topics

Machine Learning

Hepatitis C Virus

Molecular Dynamics

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

Journal of computational chemistry

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Matthew L Brown, Bienfait K Isamura, Jonathan Michael Skelton, Paul L A Popelier
Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations. Journal of chemical theory and computation 20 (14) (2024)
Jaiming J K Chung, Matthew L Brown, Paul L A Popelier
Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms. The journal of physical chemistry. A 128 (22) (2024)
Matthew L Brown, Bienfait K Isamura, Jonathan Michael Skelton, Paul L A Popelier
Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations. Journal of chemical theory and computation (2024)
Fabio Falcioni, Sophie Bennett, Pallas Stroer-Jarvis, Paul L A Popelier
Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study. Molecules (Basel, Switzerland) 29 (5) (2024)
Matthew L Brown, Bienfait K Isamura, Jonathan Michael Skelton, Paul L A Popelier
Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations. Journal of chemical theory and computation 20 (14) (2024)
Bienfait K Isamura, Paul L A Popelier
Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUX. Physical chemistry chemical physics : PCCP (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling (2024)
Jaiming J K Chung, Matthew L Brown, Paul L A Popelier
Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms. The journal of physical chemistry. A 128 (22) (2024)
Tomasz Bukowy, Matthew L Brown, Paul L A Popelier
Toward Gaussian Process Regression Modeling of a Urea Force Field. The journal of physical chemistry. A (2024)
Fabio Falcioni, Sophie Bennett, Pallas Stroer-Jarvis, Paul L A Popelier
Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study. Molecules (Basel, Switzerland) 29 (5) (2024)
Jaiming J K Chung, Matthew L Brown, Paul L A Popelier
Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms. The journal of physical chemistry. A 128 (22) (2024)
Jaiming J K Chung, Matthew L Brown, Paul L A Popelier
Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms. The journal of physical chemistry. A (2024)
Fabio Falcioni, Sophie Bennett, Pallas Stroer-Jarvis, Paul L A Popelier
Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study. Molecules (Basel, Switzerland) 29 (5) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Matthew L Brown, Bienfait K Isamura, Jonathan Michael Skelton, Paul L A Popelier
Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations. Journal of chemical theory and computation 20 (14) (2024)
Miguel Gallegos, Bienfait Kabuyaya Isamura, Paul L A Popelier, Angel Martin Pendás
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors. Journal of chemical information and modeling 64 (8) (2024)
Matthew L Brown, Jonathan Michael Skelton, Paul L A Popelier
Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide. Journal of chemical theory and computation (2023)
Ibon Alkorta, Paul L A Popelier
Linking the Interatomic Exchange-Correlation Energy to Experimental J -Coupling Constants. The journal of physical chemistry. A 127 (2) (2023)
Ibon Alkorta, Paul L A Popelier
Linking the Interatomic Exchange-Correlation Energy to Experimental J -Coupling Constants. The journal of physical chemistry. A (2023)
Matthew J Burn, Paul L A Popelier
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments. Journal of chemical theory and computation 19 (4) (2023)
Matthew J Burn, Paul L A Popelier
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments. Journal of chemical theory and computation 19 (4) (2023)
Matthew L Brown, Jonathan Michael Skelton, Paul L A Popelier
Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations. The journal of physical chemistry. A 127 (7) (2023)
Ibon Alkorta, Paul L A Popelier
Linking the Interatomic Exchange-Correlation Energy to Experimental J -Coupling Constants. The journal of physical chemistry. A 127 (2) (2023)
Ibon Alkorta, Paul L A Popelier
Linking the Interatomic Exchange-Correlation Energy to Experimental J -Coupling Constants. The journal of physical chemistry. A 127 (2) (2023)
Fabio Falcioni, Paul L A Popelier
How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach. Journal of chemical information and modeling (2023)
Matthew J Burn, Paul L A Popelier
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments. Journal of chemical theory and computation 19 (4) (2023)
Matthew L Brown, Jonathan Michael Skelton, Paul L A Popelier
Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations. The journal of physical chemistry. A (2023)
Mar Ríos-Gutiérrez, Fabio Falcioni, Luis R Domingo, Paul L A Popelier
A combined BET and IQA-REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions. Physical chemistry chemical physics : PCCP (2023)
Matthew L Brown, Jonathan Michael Skelton, Paul L A Popelier
Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations. The journal of physical chemistry. A 127 (7) (2023)
Lena Triestram, Fabio Falcioni, Paul L A Popelier
Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions. ACS omega 8 (38) (2023)
Matthew J Burn, Paul L A Popelier
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments. Journal of chemical theory and computation (2023)
Matthew L Brown, Jonathan Michael Skelton, Paul L A Popelier
Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations. The journal of physical chemistry. A 127 (7) (2023)
César A Zapata-Acevedo, Paul L A Popelier
The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study. Pharmaceuticals (Basel, Switzerland) 15 (10) (2022)
Benjamin C B Symons, Paul L A Popelier
Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water. Journal of chemical theory and computation 18 (9) (2022)
Arturo Sauza-de la Vega, Leonardo J Duarte, Arnaldo F Silva, Jonathan Michael Skelton, Tomás Rocha-Rinza, Paul L A Popelier
Towards an atomistic understanding of polymorphism in molecular solids. Physical chemistry chemical physics : PCCP 24 (18) (2022)
César A Zapata-Acevedo, José Manuel Guevara-Vela, Paul L A Popelier, Tomás Rocha-Rinza
Binding Energy Partition of Promising IRAK-4 Inhibitor (Zimlovisertib) for the Treatment of COVID-19 Pneumonia. Chemphyschem : a European journal of chemical physics and physical chemistry 23 (24) (2022)
Danish Khan, Leonardo J Duarte, Paul L A Popelier
An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect. Molecules (Basel, Switzerland) 27 (15) (2022)
César A Zapata-Acevedo, José Manuel Guevara-Vela, Paul L A Popelier, Tomás Rocha-Rinza
Binding Energy Partition of Promising IRAK-4 Inhibitor (Zimlovisertib) for the Treatment of COVID-19 Pneumonia. Chemphyschem : a European journal of chemical physics and physical chemistry (2022)
Matthew J Burn, Paul L A Popelier
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation. Journal of computational chemistry 43 (31) (2022)
Benjamin C B Symons, Michael K Bane, Paul L A Popelier
DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field. Journal of chemical theory and computation 17 (11) (2021)
Leonardo J Duarte, Wagner Eduardo Richter, Roy Edward Bruns, Paul L A Popelier
Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies. The journal of physical chemistry. A 125 (39) (2021)
Jeffrey Plante, Beth A Caine, Paul L A Popelier
Enhancing Carbon Acid pKa Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values. Molecules (Basel, Switzerland) 26 (4) (2021)
Beth A Caine, Maddalena Bronzato, Torquil Fraser, Nathan Kidley, Christophe Dardonville, Paul L A Popelier
Aqueous pK a prediction for tautomerizable compounds using equilibrium bond lengths. Communications chemistry 3 (1) (2020)
Anton Konovalov, Benjamin C B Symons, Paul L A Popelier
On the many-body nature of intramolecular forces in FFLUX and its implications. Journal of computational chemistry 42 (2) (2020)
Beth A Caine, Maddalena Bronzato, Torquil Fraser, Nathan Kidley, Christophe Dardonville, Paul L A Popelier
Aqueous pK a prediction for tautomerizable compounds using equilibrium bond lengths. Communications chemistry 3 (1) (2020)
Alex L Wilson, Carlos Outeiral, Sarah E Dowd, Andrew J Doig, Paul L A Popelier, Jonathan P Waltho, Andrew Almond
Deconvolution of conformational exchange from Raman spectra of aqueous RNA nucleosides. Communications chemistry 3 (1) (2020)
Ibon Alkorta, Arnaldo F Silva, Paul L A Popelier
An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation. Molecules (Basel, Switzerland) 25 (11) (2020)
Alex L Wilson, Carlos Outeiral, Sarah E Dowd, Andrew J Doig, Paul L A Popelier, Jonathan P Waltho, Andrew Almond
Deconvolution of conformational exchange from Raman spectra of aqueous RNA nucleosides. Communications chemistry 3 (1) (2020)
Oliver J Backhouse, Joseph C R Thacker, Paul L A Popelier
A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (4) (2019)
Beth A Caine, Maddalena Bronzato, Paul L A Popelier
Experiment stands corrected: accurate prediction of the aqueous pK a values of sulfonamide drugs using equilibrium bond lengths. Chemical science 10 (25) (2019)
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. Journal of computational chemistry 40 (32) (2019)
Steven Y Liem, Paul L A Popelier
The influence of water potential in simulation: a catabolite activator protein case study. Journal of molecular modeling 25 (8) (2019)
Juan Andrés, Paul W Ayers, Roberto A Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-García, 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 Solá, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
Nine questions on energy decomposition analysis. Journal of computational chemistry 40 (26) (2019)
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. Journal of computational chemistry 41 (7) (2019)
Benjamin C B Symons, Dominic J Williamson, Campbell M Brooks, Alex L Wilson, Paul L A Popelier
Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy? ChemistryOpen 8 (5) (2019)
Benjamin C B Symons, Dominic J Williamson, Campbell M Brooks, Alex L Wilson, Paul L A Popelier
Does the Intra-atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy? ChemistryOpen 8 (5) (2019)
Joseph C R Thacker, Mark A Vincent, Paul L A Popelier
Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (43) (2018)
Joseph C R Thacker, Paul L A Popelier
Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study. The journal of physical chemistry. A 122 (5) (2018)
Paul L A Popelier
A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms. Journal of computational chemistry 39 (10) (2018)
Paul L A Popelier, Peter I Maxwell, Joseph C R Thacker, Ibon Alkorta
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl. Theoretical chemistry accounts 138 (1) (2018)
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions. The Journal of chemical physics 148 (24) (2018)
Carlos Outeiral, Mark A Vincent, Angel Martin Pendás, Paul L A Popelier
Revitalizing the concept of bond order through delocalization measures in real space. Chemical science 9 (25) (2018)
Zak E Hughes, Joseph C R Thacker, Alex L Wilson, Paul L A Popelier
Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models. Journal of chemical theory and computation 15 (1) (2018)
Timothy L Fletcher, Paul L A Popelier
FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains. Journal of computational chemistry 38 (13) (2017)
Peter I Maxwell, Paul L A Popelier
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective. Journal of computational chemistry 38 (29) (2017)
Ibon Alkorta, Joseph C R Thacker, Paul L A Popelier
An interacting quantum atom study of model SN 2 reactions (X- ···CH3 X, X = F, Cl, Br, and I). Journal of computational chemistry 39 (10) (2017)
James L McDonagh, Arnaldo F Silva, Mark A Vincent, Paul L A Popelier
Quantifying Electron Correlation of the Chemical Bond. The journal of physical chemistry letters 8 (9) (2017)
François Zielinski, Peter I Maxwell, Timothy L Fletcher, Stuart J Davie, Nicodemo Di Pasquale, Salvatore Cardamone, Matthew J L Mills, Paul L A Popelier
Geometry Optimization with Machine Trained Topological Atoms. Scientific reports 7 (1) (2017)
James L McDonagh, Arnaldo F Silva, Mark A Vincent, Paul L A Popelier
Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms. Journal of chemical theory and computation 14 (1) (2017)
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. Journal of computational chemistry 38 (29) (2017)
Joseph C R Thacker, Paul L A Popelier
The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change. Theoretical chemistry accounts 136 (7) (2017)
Arnaldo F Silva, Mark A Vincent, James L McDonagh, Paul L A Popelier
The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters. Chemphyschem : a European journal of chemical physics and physical chemistry 18 (23) (2017)