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Chemistry
Belgium
2025

D-Index & Metrics

Chemistry

D-Index
74
Citations
24868
World Ranking
4592
National Ranking
60

Research.com Recognitions

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

Overview

Frank De Proft is affiliated with the Vrije Universiteit Brussel in Belgium. Their research primarily spans the fields of chemistry and materials science, with a significant focus on subfields such as materials chemistry, organic chemistry, atomic and molecular physics, optics, physical and theoretical chemistry, and electrical and electronic engineering.

Their work addresses a range of topics including advanced chemical physics studies, crystallization and solubility studies, crystallography and molecular interactions, X-ray diffraction in crystallography, free radicals and antioxidants, spectroscopy and quantum chemical studies, and machine learning applications in materials science.

Recent publications authored by Frank De Proft 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
  • Molecular dynamics based descriptors for predicting supramolecular gelation (2020) in Chemical Science

Frank De Proft frequently collaborates with several researchers, most notably:

  • Paul Geerlings
  • Ruben Van Lommel
  • Mercedes Alonso
  • Paul W. Ayers
  • Ana V. Cunha

Their work has been published extensively in several venues, including:

  • The Cambridge Structural Database
  • Physical Chemistry Chemical Physics
  • Chemical Science
  • Chemistry - A European Journal
  • The Journal of Organic Chemistry

Best Publications

  • Conceptual density functional theory.

    P Geerlings;F De Proft;W Langenaeker

  • Electrophilicity and Nucleophilicity Index for Radicals

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

  • 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

  • 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

  • Computation of the hardness and the problem of negative electron affinities in density functional theory.

    David J Tozer;Frank De Proft

  • Monomeric Organoantimony(I) and Organobismuth(I) Compounds Stabilized by an NCN Chelating Ligand: Syntheses and Structures

    Petr Šimon;Frank de Proft;Roman Jambor;Aleš Růžička

  • 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

  • Imine hydrogenation with simple alkaline earth metal catalysts

    Heiko Bauer;Mercedes Alonso;Christian Färber;Holger Elsen

  • 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

  • HSAB principle: Applications of its global and local forms in organic chemistry

    P. Geerlings;F. De Proft

  • Density Functional Theory : a source of chemical concepts and a cost-effective methodology for their calculation

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

Frequent Co-Authors

Paul Geerlings
Paul Geerlings Vrije Universiteit Brussel
Aleš Růžička
Aleš Růžička University of Pardubice
Shubin Liu
Shubin Liu University of North Carolina at Chapel Hill
Paul W. Ayers
Paul W. Ayers McMaster University
Michel Waroquier
Michel Waroquier Ghent University
David J. Tozer
David J. Tozer Durham University
Rudolph Willem
Rudolph Willem Vrije Universiteit Brussel
Patrick Bultinck
Patrick Bultinck Ghent University
Wouter A. Herrebout
Wouter A. Herrebout University of Antwerp

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