Frank de Proft (F De Proft, Frank De Proft)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 45

Top Topics

Density Functional Theory

Molecular Dynamics

Top Venues

Physical chemistry chemical physics : PCCP

Chemical science

Chemistry (Weinheim an der Bergstrasse, Germany)

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Bin Wang, Paul Geerlings, Shubin Liu, Frank de Proft
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies. Journal of chemical theory and computation (2024)
Sudip Guria, Alexander N Volkov, Raffi Khudaverdyan, Ruben Van Lommel, Rittwika Pan, Constantin Gabriel Daniliuc, Frank de Proft, Ulrich Hennecke
Enantioselective, Bro̷nsted Acid-Catalyzed Anti -selective Hydroamination of Alkenes. Journal of the American Chemical Society 146 (25) (2024)
Meilani Wibowo, Bang C Huynh, Andrew M Wibowo-Teale, Frank de Proft, Paul Geerlings
Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Sudip Guria, Alexander N Volkov, Raffi Khudaverdyan, Ruben Van Lommel, Rittwika Pan, Constantin Gabriel Daniliuc, Frank de Proft, Ulrich Hennecke
Enantioselective, Bro̷nsted Acid-Catalyzed Anti -selective Hydroamination of Alkenes. Journal of the American Chemical Society (2024)
Bin Wang, Paul Geerlings, Shubin Liu, Frank de Proft
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies. Journal of chemical theory and computation 20 (3) (2024)
Meilani Wibowo, Bang C Huynh, Andrew M Wibowo-Teale, Frank de Proft, Paul Geerlings
Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Jochen Eeckhoudt, Mercedes Alonso, Paul Geerlings, Frank de Proft
Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models. Journal of chemical theory and computation (2024)
Meilani Wibowo, Bang C Huynh, Andrew M Wibowo-Teale, Frank de Proft, Paul Geerlings
Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT. Physical chemistry chemical physics : PCCP (2024)
Meilani Wibowo, Bang C Huynh, Andrew M Wibowo-Teale, Frank de Proft, Paul Geerlings
Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings, Frank de Proft
Wandering through quantum-mechanochemistry: from concepts to reactivity and switches. Physical chemistry chemical physics : PCCP (2023)
Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, Frank de Proft
Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex. Inorganic chemistry (2023)
Ramón Alain Miranda-Quintana, Alberto Vela, Frank de Proft, Marco Martínez González, José L Gázquez
Can we predict ambident regioselectivity using the chemical hardness? Physical chemistry chemical physics : PCCP (2023)
Bin Wang, Chunying Rong, Ming Lei, Shubin Liu, Frank de Proft
Mechanistic Study and Conceptual Chemical Reactivity Analysis of Hydroboration of Carbon Dioxide Catalyzed by a Manganese(I)-PNP-Pincer Complex. Inorganic chemistry 62 (19) (2023)
Ramón Alain Miranda-Quintana, Alberto Vela, Frank de Proft, Marco Martínez González, José L Gázquez
Can we predict ambident regioselectivity using the chemical hardness? Physical chemistry chemical physics : PCCP 25 (19) (2023)
Xavier Deraet, Eline Desmedt, Ruben Van Lommel, Veronique Van Speybroeck, Frank de Proft
The electrophilic aromatic bromination of benzenes: mechanistic and regioselective insights from density functional theory. Physical chemistry chemical physics : PCCP (2023)
Bin Wang, Paul Geerlings, Christian Van Alsenoy, Farnaz Heider-Zadeh, Paul W Ayers, Frank de Proft
Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules. Journal of chemical theory and computation (2023)
Ramón Alain Miranda-Quintana, Alberto Vela, Frank de Proft, Marco Martínez González, José L Gázquez
Can we predict ambident regioselectivity using the chemical hardness? Physical chemistry chemical physics : PCCP 25 (19) (2023)
Tom Bettens, Mercedes Alonso, Paul Geerlings, Frank de Proft
Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force. The Journal of organic chemistry (2023)
Tom Bettens, Mercedes Alonso, Paul Geerlings, Frank de Proft
Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force. The Journal of organic chemistry 88 (4) (2023)
Massimo Bocus, Louis Vanduyfhuys, Frank de Proft, Bert M Weckhuysen, Veronique Van Speybroeck
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions. JACS Au 2 (2) (2022)
Charlotte Titeca, Frank de Proft, Thomas-Christian Jagau
Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges. The Journal of chemical physics 157 (21) (2022)
Stephen E Brown, Ioanna Mantaloufa, Ryan T Andrews, Thomas J Barnes, Martin Richard Lees, Frank de Proft, Ana V Cunha, Sebastian D Pike
Photoactivation of titanium-oxo cluster [Ti 6 O 6 (OR) 6 (O 2 C t Bu) 6 ]: mechanism, photoactivated structures, and onward reactivity with O 2 to a peroxide complex. Chemical science 14 (3) (2022)
Robin Francotte, Tom J P Irons, Andrew M Wibowo-Teale, Frank de Proft, Paul Geerlings
Extending conceptual DFT to include external variables: the influence of magnetic fields. Chemical science 13 (18) (2022)
Stephen E Brown, Ioanna Mantaloufa, Ryan T Andrews, Thomas J Barnes, Martin Richard Lees, Frank de Proft, Ana V Cunha, Sebastian D Pike
Photoactivation of titanium-oxo cluster [Ti 6 O 6 (OR) 6 (O 2 C t Bu) 6 ]: mechanism, photoactivated structures, and onward reactivity with O 2 to a peroxide complex. Chemical science 14 (3) (2022)
Paul Geerlings, Frank de Proft
External fields in conceptual density functional theory. Journal of computational chemistry (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Shahriar N Khan, Alexa Griffith, Frank de Proft, Evangelos Miliordos, Remco W A Havenith, Dmytro Bykov, Ana V Cunha
[Fe 4 S 4 ] cubane in sulfite reductases: new insights into bonding properties and reactivity. Physical chemistry chemical physics : PCCP 24 (31) (2022)
Jochen Eeckhoudt, Tom Bettens, P Geerlings, Roberto Cammi, Bo Chen, Mercedes Alonso, Frank de Proft
Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms. Chemical science 13 (32) (2022)
Tom Bettens, Jochen Eeckhoudt, Marvin Hoffmann, Mercedes Alonso, Paul Geerlings, Andreas Dreuw, Frank de Proft
Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations. The Journal of organic chemistry 86 (11) (2021)
Thijs Stuyver, Frank de Proft, Paul Geerlings, Sason Shaik
Correction to "How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective". Journal of the American Chemical Society 143 (13) (2021)
Xavier Deraet, Jan Turek, Mercedes Alonso, Frederik Tielens, Stefaan Cottenier, Paul W Ayers, Bert M Weckhuysen, Frank de Proft
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (19) (2021)
Ruben Van Lommel, Jonathan Bock, Constantin G Daniliuc, Ulrich Hennecke, Frank de Proft
A dynamic picture of the halolactonization reaction through a combination of ab initio metadynamics and experimental investigations. Chemical science 12 (22) (2021)
Tom Bettens, Marvin Hoffmann, Mercedes Alonso, Paul Geerlings, Andreas Dreuw, Frank de Proft
Mechanochemically Triggered Topology Changes in Expanded Porphyrins. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (10) (2021)
Thijs Stuyver, Frank de Proft, Paul Geerlings, Sason S Shaik
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective. Journal of the American Chemical Society 142 (22) (2020)
Tom Bettens, Mercedes Alonso, Frank de Proft, Trevor A Hamlin, Friedrich Matthias Bickelhaupt
Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (17) (2020)
Tom Bettens, Sudip Pan, Frank de Proft, Gernot Frenking, Paul Geerlings
Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (56) (2020)
Charlène Gadais, Kevin Van Holsbeeck, Samuel L C Moors, Dieter Buyst, Krisztina Fehér, Kristof Van Hecke, Dirk Tourwé, Thierry Brigaud, Charlotte Martin, Frank de Proft, Julien Pytkowicz, José C Martins, Grégory Chaume, Steven Ballet
Trifluoromethylated Proline Surrogates as Part of "Pro-Pro" Turn-Inducing Templates. Chembiochem : a European journal of chemical biology 20 (19) (2019)
Ruben Van Lommel, Laurens A J Rutgeerts, Wim Michel De Borggraeve, Frank de Proft, Mercedes Alonso
Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach. ChemPlusChem 85 (2) (2019)
Robert Balawender, Michael Lesiuk, Frank de Proft, Christian Van Alsenoy, Paul Geerlings
Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept. Physical chemistry chemical physics : PCCP 21 (43) (2019)
Volker Wedek, Ruben Van Lommel, Constantin G Daniliuc, Frank de Proft, Ulrich Hennecke
Organocatalytic, Enantioselective Dichlorination of Unfunctionalized Alkenes. Angewandte Chemie (International ed. in English) 58 (27) (2019)
Xavier Deraet, Tatiana Woller, Ruben Van Lommel, Frank de Proft, Guido Verniest, Mercedes Alonso
A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones. ChemistryOpen 8 (6) (2019)
Tom Bettens, Mercedes Alonso, Paul Geerlings, Frank de Proft
The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations. Chemical science 11 (5) (2019)
Miquel Solá, Frank de Proft, Friedrich Matthias Bickelhaupt
Special Collection: Computational Chemistry. ChemistryOpen 8 (7) (2019)
Ruben Van Lommel, Laurens A J Rutgeerts, Wim Michel De Borggraeve, Frank de Proft, Mercedes Alonso
Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach. ChemPlusChem 85 (2) (2019)
Ruben Van Lommel, Samuel L C Moors, Frank de Proft
Solvent and Autocatalytic Effects on the Stabilisation of the σ-Complex during Electrophilic Aromatic Chlorination. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (27) (2018)