Researcher
Frank De Proft
- Keywords:Chemistry (incl. biochemistry)
- Disciplines:Theoretical and computational chemistry not elsewhere classified, Homogeneous catalysis, Quantum chemistry, Heterogeneous catalysis, Physical chemistry not elsewhere classified, Theory and design of materials, Physical organic chemistry, (Bio)molecular modelling and design
Affiliations
- General Chemistry (Research group)
Responsible
From1 Oct 1991 → Today - Chemistry (Department)
Member
From8 Apr 2019 → Today - Chemistry (Department)
Member
From1 Dec 1999 → 20 Oct 2022
Projects
1 - 10 of 15
- House of Sustainable TransitionsFrom1 Jan 2024 → TodayFunding: IOF - technology validation in lab, IOF - mandates
- SRP-Onderzoekszwaartepunt: Understanding, predicting, and tailoring molecular and material properties and reactivity through combined conceptual and computational quantum chemical approachesFrom1 Nov 2022 → TodayFunding: BOF - projects
- External Pressure in Conceptual Density Functional Theory: Molecular Reactivity and Electronic Structure via the Extreme Pressure Polarizable Continuum Model.From1 Nov 2021 → TodayFunding: FWO fellowships
- GEAR: Sustainable Material Technologies (SuMaT).From1 Jan 2021 → TodayFunding: IOF - technology validation in real environment, IOF - mandates
- Development of a quantum chemistry based conceptual framework for sustainable hydrogenation processes with alkaline-earth metal catalystsFrom1 Nov 2019 → 31 Dec 2022Funding: FWO fellowships
- SBO project with a primary economic finality aimed at the transfer to existing companies: Fully closed circle for re- and upcycling of used polymersFrom1 Jan 2019 → 31 Dec 2022Funding: FWO Strategic Basic Research (SBO)
- Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.From1 Jan 2019 → 31 Dec 2022Funding: FWO research project (including WEAVE projects)
- High Level CDFT: Conquering New Frontiers in Conceptual Density Functional Theory: Going Beyond the Single Slater Determinant.From1 Dec 2016 → 30 Nov 2019Funding: H2020-EU.1.3.- EXCELLEN SCIENCE - Marie Skłodowska-Curie actions
- Qualitative insights into conduction in molecular electronic devices using the Source-and-sink potential method and density functional theory based chemical concepts.From1 Oct 2014 → 30 Sep 2018Funding: FWO fellowships
- Conceptual and computational investigation of ligand redox-noninnocence in transition metal complexes: rational design of redox active ligandsFrom1 Oct 2013 → 1 Mar 2018Funding: FWO fellowships
Publications
1 - 10 of 141
- The linear response function as a descriptor of non-covalent interactions(2024)
Authors: Paul Geerlings, Christian Van Alsenoy, Frank De Proft
- Total revalorization of high impact polystyrene (HIPS)(2023)
Authors: Nikolaos S. Giakoumakis, Christophe Vos, Kwinten Janssens, Jelle Vekeman, Mats Denayer, Frank De Proft, Carlos Marquez, Dirk De Vos
Pages: 340-352 - Understanding the Reactivity of Supported Late Transition Metals on a Bare Anatase (101) Surface: A Periodic Conceptual DFT Investigation(2023)
Authors: Xavier Deraet, Jan Turek, Mercedes Alonso Giner, Frederik Tielens, Bert M. Weckhuysen, Monica Calatayud, Frank De Proft
Pages: 1-13 - Unravelling the Mechanism and Governing Factors in Lewis Acid and Non-Covalent Diels–Alder Catalysis: Different Perspectives(2023)
Authors: Lise Vermeersch, Frank De Proft, Vicky Faulkner, Freija De Vleeschouwer
- External fields in conceptual density functional theory(2023)
Authors: Paul Geerlings, Frank De Proft
Pages: 442-455 - Origins of the Reactivity in 1,3-Dipolar Cycloadditions of Acyl Isocyanide Ylides(2023)
Authors: Javier E. Alfonso-Ramos, Ruben Van Lommel, David Hernandez-Castillo, Frank De Proft, Roy Gonzalez-Aleman, Erik Van Der Eycken, Gerardo M. Ojeda-Carralero
- The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling(2023)
Authors: Ana Maria De Carvalho Vicente Da Cunha, Remco W.A. Havenith, Jari van Gog, Freija De Vleeschouwer, Frank De Proft, Wouter A. Herrebout
- Does Supramolecular Gelation Require an External Trigger?(2022)
Authors: Ruben Van Lommel, Julie Van Hooste, Johannes Vandaele, Gert Steurs, Tom Van der Donck, Frank De Proft, Susana Rocha, Dimitrios Sakellariou, Mercedes Alonso Giner, Wim M. De Borggraeve
- Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges(2022)
Authors: Charlotte Titeca, Frank De Proft, Thomas-C. Jagau
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science(2022)
Authors: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei, V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, et al.
Pages: 28700-28781