Paul Geerlings

Research interests

Publications

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  Physical Chemistry Chemical Physics · 2022 · https://doi.org/10.1039/d2cp02827a

• Conceptual density functional theory: status, prospects, issues

  Theoretical Chemistry Accounts · 2020 · https://doi.org/10.1007/s00214-020-2546-7

• Do Diradicals Behave Like Radicals?

  Chemical Reviews · 2019 · 10.1021/acs.chemrev.9b00260

• Conceptual DFT: chemistry from the linear response function

  Chemical Society Reviews · 2014 · 10.1039/c3cs60456j

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

  Accounts of Chemical Research · 2012 · 10.1021/ar200192t

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

  The Journal of Chemical Physics · 2009 · 10.1063/1.3270190

• Conceptual DFT: the chemical relevance of higher response functions

  Physical Chemistry Chemical Physics · 2008 · 10.1039/b717671f

• Understanding the Woodward–Hoffmann Rules by Using Changes in Electron Density

  Chemistry - A European Journal · 2007 · 10.1002/chem.200700365

• Electrophilicity and Nucleophilicity Index for Radicals

  Organic Letters · 2007 · https://doi.org/10.1021/ol071038k

• Conceptual Density Functional Theory

  Chemical Reviews · 2003 · https://doi.org/10.1021/cr990029p

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

  Journal of Computational Chemistry · 2002 · 10.1002/jcc.10067

• The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations

  The Journal of Physical Chemistry A · 2002 · 10.1021/jp0205463

• Chemical Reactivity as Described by Quantum Chemical Methods

  International Journal of Molecular Sciences · 2002 · 10.3390/i3040276

• Density Functional Theory and its Applications to Materials

  VUBIR (Vrije Universiteit Brussel) · 2001

• Conceptual and Computational DFT in the Study of Aromaticity

  Chemical Reviews · 2001 · https://doi.org/10.1021/cr9903205

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

  Chemical Physics Letters · 2000 · https://doi.org/10.1016/s0009-2614(00)00764-8

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

  The Journal of Physical Chemistry A · 1998 · 10.1021/jp973450v

• Site of Protonation in Aniline and Substituted Anilines in the Gas Phase: A Study via the Local Hard and Soft Acids and Bases Concept

  The Journal of Physical Chemistry A · 1998 · 10.1021/jp9815661

• Local Softness as a Regioselectivity Indicator in [4+2] Cycloaddition Reactions

  The Journal of Physical Chemistry A · 1997 · 10.1021/jp9611840

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

  The Journal of Chemical Physics · 1997 · 10.1063/1.473796

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

  Chemical Physics Letters · 1996 · 10.1016/0009-2614(96)00057-7

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

  Chemical Physics Letters · 1996 · 10.1016/0009-2614(96)00469-1

• Development of Local Hardness-Related Reactivity Indices: Their Application in a Study of the SE at Monosubstituted Benzenes within the HSAB Context

  The Journal of Physical Chemistry · 1995 · 10.1021/j100017a022

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

  The Journal of Physical Chemistry · 1993 · 10.1021/j100111a018

• Intrinsic framework electronegativity: A novel concept in solid state chemistry

  The Journal of Chemical Physics · 1987 · 10.1063/1.452649

Current projects

No projects listed.