Publications by authors named "Frank de Proft"

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A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds.
Charlotte Titeca, Garrette Pauley Paran, Frank De Proft, Thomas-Christian Jagau

Phys Chem Chem Phys· November 2025

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Deploying Pictet-Spengler Reactions to Access Constrained Aromatic Amino Acids.
Jolien De Neve, Bin Wang, Khadija Ngom, Harry Lecomte, Debora Iaculli, Frank De Proft

J Org Chem· November 2025

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Switching on photoreactivity in Ti-oxo clusters by increasing the size of 1,-alkane diolate bridging ligands.
Ashwani Chikara, Alexander R Veale, Stephen E Brown, Jack M Woolley, Frank De Proft

Chem Sci· November 2025

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A statistical theory of reactivity based on molecular orbitals participation and its application to organic reactions.
Javier Oller, Paul Geerlings, Frank De Proft, Pablo Jaque

Phys Chem Chem Phys· September 2025

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Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory.
Bin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, Paul W Ayers, Frank De Proft

J Chem Theory Comput· February 2025

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Temperature and external fields in conceptual density functional theory.
Marco Franco-Pérez, Farnaz Heidar-Zadeh, Paul W Ayers, Frank De Proft, Alberto Vela

Chem Sci· December 2024

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Slope of the Delocalization Function Is Proportional to Analytical Hardness.
Bin Wang, Paul Geerlings, Farnaz Heidar-Zadeh, Paul W Ayers, Frank De Proft

J Phys Chem Lett· November 2024

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Structural and energetic properties of cluster models of anatase-supported single late transition metal atoms: a density functional theory benchmark study.
Xavier Deraet, Umut Çilesiz, Viktorya Aviyente, Frank De Proft

J Mol Model· October 2024

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Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical Reactions.
Bin Wang, Shubin Liu, Ming Lei, Frank De Proft

Chemistry· September 2024

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Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models.
Jochen Eeckhoudt, Mercedes Alonso, Paul Geerlings, Frank De Proft

J Chem Theory Comput· September 2024

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Enantioselective, Bro̷nsted Acid-Catalyzed -selective Hydroamination of Alkenes.
Sudip Guria, Alexander N Volkov, Raffi Khudaverdyan, Ruben Van Lommel, Rittwika Pan, Frank De Proft

J Am Chem Soc· June 2024

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Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.
Meilani Wibowo-Teale, Bang C Huynh, Andrew M Wibowo-Teale, Frank De Proft, Paul Geerlings

Phys Chem Chem Phys· May 2024

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Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies.
Bin Wang, Paul Geerlings, Shubin Liu, Frank De Proft

J Chem Theory Comput· February 2024

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Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of dissociative electron attachment.
Charlotte Titeca, Thomas-C Jagau, Frank De Proft

J Chem Phys· February 2024

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Wandering through quantum-mechanochemistry: from concepts to reactivity and switches.
Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings, Frank De Proft

Phys Chem Chem Phys· December 2023

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The electrophilic aromatic bromination of benzenes: mechanistic and regioselective insights from density functional theory.
Xavier Deraet, Eline Desmedt, Ruben Van Lommel, Veronique Van Speybroeck, Frank De Proft

Phys Chem Chem Phys· November 2023

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Increasing the Sodium Metal Electrode Compatibility with the Na PS Solid-State Electrolyte through Heteroatom Substitution.
Lieven Bekaert, Suzuno Akatsuka, Naoto Tanibata, Frank De Proft, Annick Hubin

ChemSusChem· October 2023

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Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules.
Bin Wang, Paul Geerlings, Christian Van Alsenoy, Farnaz Heider-Zadeh, Paul W Ayers, Frank De Proft

J Chem Theory Comput· June 2023

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Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex.
Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, Frank De Proft

Inorg Chem· May 2023

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Can we predict ambident regioselectivity using the chemical hardness?
Ramón Alain Miranda-Quintana, Alberto Vela, Frank De Proft, Marco Martínez González, José L Gázquez

Phys Chem Chem Phys· May 2023

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Unravelling the Mechanism and Governing Factors in Lewis Acid and Non-Covalent Diels-Alder Catalysis: Different Perspectives.
Lise Vermeersch, Frank De Proft, Vicky Faulkner, Freija De Vleeschouwer

Int J Mol Sci· March 2023

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Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force.
Tom Bettens, Mercedes Alonso, Paul Geerlings, Frank De Proft

J Org Chem· February 2023

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The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling.
Ana V Cunha, Remco W A Havenith, Jari van Gog, Freija De Vleeschouwer, Frank De Proft

Molecules· January 2023

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Photoactivation of titanium-oxo cluster [TiO(OR)(OC Bu)]: mechanism, photoactivated structures, and onward reactivity with O to a peroxide complex.
Stephen E Brown, Ioanna Mantaloufa, Ryan T Andrews, Thomas J Barnes, Martin R Lees, Frank De Proft

Chem Sci· January 2023

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Does Supramolecular Gelation Require an External Trigger?
Ruben Van Lommel, Julie Van Hooste, Johannes Vandaele, Gert Steurs, Tom Van der Donck, Frank De Proft

Gels· December 2022

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