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Chemistry (Weinheim an Der Bergstrasse, Germany)|November 22, 2012
Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indicesBalazs Pinter, Nick Nagels, Wouter A Herrebout, et al.
The Journal of Chemical Physics|June 22, 2007
Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functionsNick Sablon, Frank De Proft, Paul W Ayers, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 23, 2011
Using DFT in search for support effects during methanol oxidation on supported molybdenum oxidesTim Fievez, Paul Geerlings, Bert M Weckhuysen, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|March 9, 2018
Solvent and Autocatalytic Effects on the Stabilisation of the σ-Complex during Electrophilic Aromatic ChlorinationRuben Van Lommel, Samuel L C Moors, Frank De Proft
Chemistry (Weinheim an Der Bergstrasse, Germany)|July 20, 2007
Understanding the Woodward-Hoffmann rules by using changes in electron densityPaul W Ayers, Christophe Morell, Frank De Proft, et al.
The Journal of Physical Chemistry. A|July 19, 2014
From thiol to sulfonic acid: modeling the oxidation pathway of protein thiols by hydrogen peroxideLaura A H van Bergen, Goedele Roos, Frank De Proft
International Journal of Molecular Sciences|March 11, 2023
Unravelling the Mechanism and Governing Factors in Lewis Acid and Non-Covalent Diels-Alder Catalysis: Different PerspectivesLise Vermeersch, Frank De Proft, Vicky Faulkner, et al.
The Journal of Physical Chemistry. A|May 17, 2012
Negative electron affinities from DFT: influence of asymptotic exchange-correlation potential and effective homogeneity under density scalingAlex Borgoo, David J Tozer
Nano Letters|October 23, 2018
Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with LengthThijs Stuyver, Tao Zeng, Yuta Tsuji, et al.
The Journal of Chemical Physics|January 22, 2008
Theoretical study of the surface reactivity of alkaline earth oxides: local density of states evaluation of the local softnessCarlos Cárdenas, Frank De Proft, Eduardo Chamorro, et al.
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