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Physical Chemistry Chemical Physics : PCCP|February 11, 2012
The linear response kernel of conceptual DFT as a measure of aromaticityNick Sablon, Frank De Proft, Miquel Solà, et al.The Journal of Chemical Physics|November 17, 2014
The spin polarized linear response from density functional theory: theory and application to atomsStijn Fias, Zino Boisdenghien, Frank De Proft, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 16, 2013
Reactivity of dicoordinated stannylones (Sn0) versus stannylenes (SnII): an investigation using DFT-based reactivity indicesLies Broeckaert, Gernot Frenking, Paul Geerlings, et al.Journal of Chemical Theory and Computation|January 5, 2018
Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60Robert Balawender, Michał Lesiuk, Frank De Proft, et al.Chemical Society Reviews|February 18, 2014
Conceptual DFT: chemistry from the linear response functionPaul Geerlings, Stijn Fias, Zino Boisdenghien, et al.Journal of Chemical Theory and Computation|February 21, 2017
Tuning the HOMO-LUMO Energy Gap of Small Diamondoids Using Inverse Molecular DesignJos L Teunissen, Frank De Proft, Freija De VleeschouwerPhysical Chemistry Chemical Physics : PCCP|August 22, 2025
A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactionsJavier Oller, Paul Geerlings, Frank De Proft, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|July 3, 2024
Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical ReactionsBin Wang, Shubin Liu, Ming Lei, et al.Journal of Chemical Theory and Computation|February 4, 2024
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical MethodologiesBin Wang, Paul Geerlings, Shubin Liu, et al.Journal of Chemical Theory and Computation|August 27, 2024
Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP ModelsJochen Eeckhoudt, Mercedes Alonso, Paul Geerlings, et al.Pageof 26