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The Journal of Organic Chemistry|February 3, 2023
Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical ForceTom Bettens, Mercedes Alonso, Paul Geerlings, et al.Chemical Science|June 14, 2021
The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculationsTom Bettens, Mercedes Alonso, Paul Geerlings, et al.The Journal of Organic Chemistry|April 14, 2011
Improper hydrogen bonded cyclohexane C-Hax···Yax contacts: theoretical predictions and experimental evidence from 1H NMR spectroscopy of suitable axial cyclohexane modelsAntonios Kolocouris, Nikolaos Zervos, Frank De Proft, et al.Physical Chemistry Chemical Physics : PCCP|January 23, 2013
σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernelStijn Fias, Paul Geerlings, Paul Ayers, et al.Physical Chemistry Chemical Physics : PCCP|November 9, 2021
Towards a predictive model for polymer solubility using the noncovalent interaction index: polyethylene as a case studyMats Denayer, Jelle Vekeman, Frederik Tielens, et al.Journal of the American Chemical Society|May 30, 2019
Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic CrossoversThijs Stuyver, David Danovich, Frank De Proft, et al.Journal of Molecular Modeling|October 22, 2024
Structural and energetic properties of cluster models of anatase-supported single late transition metal atoms: a density functional theory benchmark studyXavier Deraet, Umut Çilesiz, Viktorya Aviyente, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|February 13, 2009
A new view on the spectrochemical and nephelauxetic series on the basis of spin-polarized conceptual DFTJan Moens, Pablo Jaque, Frank De Proft, et al.The Journal of Physical Chemistry. A|July 13, 2006
Hard-soft acid-base interactions of silylenes and germylenesJulianna Oláh, Frank De Proft, Tamás Veszprémi, et al.Physical Chemistry Chemical Physics : PCCP|January 6, 2021
Extending conceptual DFT to include additional variables: oriented external electric fieldTom Clarys, Thijs Stuyver, Frank De Proft, et al.Pageof 26