Paul L A Popelier

researcher

Paul L A Popelier is …
instance of (P31):
humanQ5

External links are
P2456DBLP author ID19/2175
P6178Dimensions author ID010126306604.21
P2798Loop ID53791
P8189National Library of Israel J9U ID987007324408405171
P691NL CR AUT IDxx0304024
P1207NUKAT IDn2003071090
P496ORCID iD0000-0001-9053-1363
P1053ResearcherIDM-6577-2014
P214VIAF ID47988132

P101field of workcomputational chemistryQ369472
P735given namePaulQ4925623
PaulQ4925623
P1412languages spoken, written or signedEnglishQ1860
P106occupationuniversity teacherQ1622272
chemistQ593644
P21sex or gendermaleQ6581097

Reverse relations

author (P50)
Q91354641A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics
Q91218234A Re-evaluation of Factors Controlling the Nature of Complementary Hydrogen-Bonded Networks
Q47565557A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.
Q92373476A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
Q96294502An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation
Q48049293An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).
Q114114639Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water
Q92365269Atomic 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
Q98282158Creating Gaussian process regression models for molecular simulations using adaptive sampling
Q113314825DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field
Q90208666Description of Potential Energy Surfaces of Molecules Using FFLUX Machine Learning Models
Q64238951Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?
Q64090427Does the Intra-atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?
Q92156522Experiment stands corrected: accurate prediction of the aqueous pK a values of sulfonamide drugs using equilibrium bond lengths
Q45948075FFLUX: Transferability of polarizable machine-learned electrostatics in peptide chains.
Q48043144Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study.
Q42373906Geometry Optimization with Machine Trained Topological Atoms
Q45943235Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms.
Q93101455Nine questions on energy decomposition analysis
Q101239459On the many-body nature of intramolecular forces in FFLUX and its implications
Q48041626Quantifying Electron Correlation of the Chemical Bond
Q62043301Revitalizing the concept of bond order through delocalization measures in real space
Q44694357Rhorix: An interface between quantum chemical topology and the 3D graphics program blender.
Q59614069The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change
Q47816889The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters
Q89363199The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions
Q91777906The influence of water potential in simulation: a catabolite activator protein case study
Q43253370Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.
Q59360459Using 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