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Chemistry
Belgium
2025

D-Index & Metrics

Chemistry

D-Index
77
Citations
30500
World Ranking
3934
National Ranking
53

Research.com Recognitions

  • 2025 - Research.com Chemistry in Belgium Leader Award
  • 2022 - Research.com Chemistry in Belgium Leader Award

Overview

Paul Geerlings is affiliated with the Vrije Universiteit Brussel in Belgium. Their research primarily focuses on chemistry with significant contributions also in physics and astronomy. The scientist's work spans several subfields including atomic and molecular physics and optics, organic chemistry, physical and theoretical chemistry, materials chemistry, and spectroscopy.

Their research covers a range of topics in chemistry and related fields. These include:

  • Advanced Chemical Physics Studies
  • Free Radicals and Antioxidants
  • Crystallography and molecular interactions
  • Spectroscopy and Quantum Chemical Studies
  • Chemical Thermodynamics and Molecular Structure
  • Force Microscopy Techniques and Applications
  • Advanced Physical and Chemical Molecular Interactions

Paul Geerlings has authored papers in various recognized scientific venues. Recent notable publications include:

  • Conceptual density functional theory: status, prospects, issues (2020) in Theoretical Chemistry Accounts
  • DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) in Physical Chemistry Chemical Physics
  • How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective (2020) in Journal of the American Chemical Society
  • Extending conceptual DFT to include additional variables: oriented external electric field (2021) in Physical Chemistry Chemical Physics
  • From Density Functional Theory to Conceptual Density Functional Theory and Biosystems (2022) in Pharmaceuticals

Frequent co-authors contributing to their body of work include:

  • Frank De Proft
  • Paul W. Ayers
  • Mercedes Alonso
  • Tom Bettens
  • Bin Wang

Paul Geerlings publishes regularly in specific venues, highlighting their recurring engagement with certain journals. These prominent publication venues are:

  • Physical Chemistry Chemical Physics
  • Journal of Chemical Theory and Computation
  • Chemistry - A European Journal
  • Chemical Science
  • Theoretical Chemistry Accounts

Best Publications

  • Conceptual density functional theory.

    P Geerlings;F De Proft;W Langenaeker

  • Conceptual and Computational DFT in the Study of Aromaticity

    Frank De Proft and;Paul Geerlings

  • Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene

    Gregory Van Lier;Christian Van Alsenoy;Vic Van Doren;Paul Geerlings

  • Electrophilicity and Nucleophilicity Index for Radicals

    Freija De Vleeschouwer;Veronique Van Speybroeck;Michel Waroquier;and Paul Geerlings

  • Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds

    R. K. Roy;S. Krishnamurti;P. Geerlings;S. Pal

  • Conceptual density functional theory: status, prospects, issues

    Paul Geerlings;Eduardo Chamorro;Pratim Kumar Chattaraj;Frank De Proft

  • Conceptual DFT: the chemical relevance of higher response functions.

    P Geerlings;F De Proft

  • Do Diradicals Behave like Radicals

    Thijs Stuyver;Bo Chen;Tao Zeng;Tao Zeng;Paul Geerlings

  • Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

    F. De Proft;C. Van Alsenoy;A. Peeters;W. Langenaeker

  • A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes

    Balazs Hajgato;D. Szieberth;P. Geerlings;F. De Proft

  • Influence of the π–π interaction on the hydrogen bonding capacity of stacked DNA/RNA bases

    Pierre Mignon;Stefan Loverix;Jan Steyaert;Paul Geerlings

  • Understanding the Woodward-Hoffmann rules by using changes in electron density.

    Paul W. Ayers;Christophe Morell;Frank De Proft;Paul Geerlings

  • On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities

    Frank De Proft;Jan M.L. Martin;Paul Geerlings

  • Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

    Frank De Proft;Jan M.L. Martin;Paul Geerlings

  • Ab initio determination of substituent constants in a density functional theory formalism: calculation of intrinsic group electronegativity, hardness, and softness

    F. De Proft;W. Langenaeker;P. Geerlings

  • The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

    Paul Geerlings;Paul W. Ayers;Alejandro Toro-Labbé;Pratim K. Chattaraj

  • Conceptual DFT: chemistry from the linear response function.

    Paul Geerlings;Stijn Fias;Zino Boisdenghien;Frank De Proft

  • Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods

    Frank De Proft;Paul Geerlings

  • Chemical Reactivity as Described by Quantum Chemical Methods

    P. Geerlings;F. De Proft

  • Fukui Functions from the Relaxed Kohn−Sham Orbitals

    A. Michalak;F. De Proft;P. Geerlings;R. F. Nalewajski

  • DEVELOPMENT OF LOCAL HARDNESS RELATED REACTIVITY INDICES : THEIR APPLICATION IN A STUDY OF THE SE AT MONOSUBSTITUTED BENZENES WITHIN THE HSAB CONTEXT

    W. Langenaeker;F. de Proft;P. Geerlings

Frequent Co-Authors

Frank De Proft
Frank De Proft Vrije Universiteit Brussel
Frederik Tielens
Frederik Tielens Vrije Universiteit Brussel
Paul W. Ayers
Paul W. Ayers McMaster University
Michel Waroquier
Michel Waroquier Ghent University
Rudolph Willem
Rudolph Willem Vrije Universiteit Brussel
Monique Biesemans
Monique Biesemans Vrije Universiteit Brussel
Patrick Bultinck
Patrick Bultinck Ghent University

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