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12 results in Authors: Paul Popelier

Theoretical and Computational Chemistry

Working Paper

ichor: A Python library for computational chemistry data management and machine learning force field development

Yulian Manchev, Paul Popelier

Version 1 posted 10 June 2024

341

Downloads

Theoretical and Computational Chemistry

Working Paper

Creating Gaussian Process Regression Models for Molecular Simulations Using Adaptive Sampling

Matthew J. Burn, Paul Popelier

Version 1 posted 24 June 2020

539

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Theoretical and Computational Chemistry

Working Paper

Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

Beth A. Caine, Maddalena Bronzato, Torquil Fraser, Nathan Kidley, Christophe Dardonville, Paul Popelier

Version 1 posted 06 September 2019

440

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Physical Chemistry

Working Paper

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Carlos Outeiral, Mark Vincent, Ángel Martín Pendás, Paul L. A. Popelier

Version 1 posted 22 March 2018

836

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Theoretical and Computational Chemistry

Working Paper

Experiment Stands Corrected: Accurate Prediction of the Aqueous pKa Values of Sulfonamide Drugs Using Equilibrium Bond Lengths

Beth A. Caine, Maddalena Bronzato, Paul Popelier

Version 1 posted 15 April 2019

775

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Theoretical and Computational Chemistry

Working Paper

Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

Mark A. Vincent, arnaldo silva, Paul Popelier

Version 1 posted 05 June 2019

449

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Theoretical and Computational Chemistry

Working Paper

Towards an Atomistic Understanding of Polymorphism in Molecular Solids

Arturo Sauza-de la Vega, Leonardo J. Duarte, arnaldo silva, Jonathan Skelton, Tomás Rocha-Rinza, Paul Popelier

Version 1 posted 13 April 2021

351

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Theoretical and Computational Chemistry

Working Paper

Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

Matt Brown, Jonathan Skelton, Paul Popelier

Version 1 posted 13 June 2023

163

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Theoretical and Computational Chemistry

Working Paper

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Zak E. Hughes, emmanuel ren, Joseph C. R. Thacker, benjamin symons, arnaldo silva, Paul Popelier

Version 1 posted 18 June 2019

470

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Theoretical and Computational Chemistry

Working Paper

DL_FFLUX: a parallel, quantum chemical topology force field

Ben Symons, Michael Bane, Paul Popelier

Version 1 posted 22 June 2021

275

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12 results in Paul Popelier in Authors: Paul Popelier

ichor: A Python library for computational chemistry data management and machine learning force field development

Creating Gaussian Process Regression Models for Molecular Simulations Using Adaptive Sampling

Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Experiment Stands Corrected: Accurate Prediction of the Aqueous pKa Values of Sulfonamide Drugs Using Equilibrium Bond Lengths

Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

Towards an Atomistic Understanding of Polymorphism in Molecular Solids

Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

DL_FFLUX: a parallel, quantum chemical topology force field

12 results in Authors: Paul Popelier