List of works - Paul L A Popelier

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

scientific article published on 20 November 2019

A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks

scientific article published on 25 January 2019

A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.

scientific article published on 10 January 2018

A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

scientific article published on 10 December 2018

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation

scientific article published on 09 June 2020

An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).

scientific article published on 10 November 2017

Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water

scientific article published in 2022

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

scientific article published on 02 August 2019

Creating Gaussian process regression models for molecular simulations using adaptive sampling

scientific article published on 01 August 2020

DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field

scientific article published on 07 October 2021

Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models

scientific article published on 03 December 2018

Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

scientific article published on 08 February 2019

Does the Intra-atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

scientific article published on 01 April 2019

Experiment stands corrected: accurate prediction of the aqueous pK a values of sulfonamide drugs using equilibrium bond lengths

scientific article published on 29 May 2019

FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.

scientific article published on 10 March 2017

Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study.

scientific article published on 30 January 2018

Geometry Optimization with Machine Trained Topological Atoms

scientific article published on 9 October 2017

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms.

scientific article published on 6 December 2017

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

On the many-body nature of intramolecular forces in FFLUX and its implications

scientific article published on 27 October 2020

Quantifying Electron Correlation of the Chemical Bond

scientific article published on 12 April 2017

Revitalizing the concept of bond order through delocalization measures in real space

scientific article published in 2018

Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.

scientific article published on 31 August 2017

The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change

scientific article published on 05 July 2017

The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters

scientific article published on 2 November 2017

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

scientific article published on 01 June 2018

The influence of water potential in simulation: a catabolite activator protein case study

scientific article published on 10 July 2019

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.

scientific article published on 25 August 2017

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

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List of works by Paul L A Popelier