Projects per year
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Dive into the research topics where Frank De Proft is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
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Collaborations and top research areas from the last five years
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SRP73: SRP-Onderzoekszwaartepunt: Understanding, predicting, and tailoring molecular and material properties and reactivity through combined conceptual and computational quantum chemical approaches
De Proft, F., Tielens, F., Alonso Giner, M. & De Vleeschouwer, F.
1/11/22 → 31/10/27
Project: Fundamental
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IOFACC11: IOF Accelerator: “Sustainable Material Technologies (SuMaT)”.
Hubin, A., Terryn, H., De Graeve, I., Hauffman, T., Van Ingelgem, Y., Rahier, H., Van Assche, G., Van den Brande, N., De Proft, F. & Tielens, F.
1/10/22 → 31/03/24
Project: Applied
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IOF3020: GEAR: Sustainable Material Technologies (SuMaT).
Hubin, A., Terryn, H., De Graeve, I., Hauffman, T., Van Ingelgem, Y., Rahier, H., Van Assche, G., Van den Brande, N., De Proft, F., Tielens, F. & Collet, T. M.
1/01/21 → 31/12/25
Project: Applied
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Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics
Bekaert, L., Akatsuka, S., Tanibata, N., De Proft, F., Hubin, A., Mamme, M. H. & Nakayama, M., 11 May 2023, In: Journal of Physical Chemistry C. 127, 18, p. 8503-8514 12 p.Research output: Contribution to journal › Article › peer-review
1 Citation (Scopus) -
External fields in conceptual density functional theory
Geerlings, P. & De Proft, F., 30 Jan 2023, In: Journal of Computational Chemistry. 44, 3, p. 442-455 14 p.Research output: Contribution to journal › Article › peer-review
4 Citations (Scopus) -
Increasing the Sodium Metal Electrode Compatibility with the Na3 PS4 Solid-State Electrolyte through Heteroatom Substitution
Bekaert, L., Akatsuka, S., Tanibata, N., De Proft, F., Hubin, A., Mamme, M. H. & Nakayama, M., 2023, In: ChemSusChem. 16, 20, p. e202300676 e202300676.Research output: Contribution to journal › Article › peer-review
Open Access -
Mechanochemical Felkin-Anh Model: Achieving Forbidden Reaction Outcomes with Mechanical Force
Bettens, T., Geerlings, P., Alonso, M. & De Proft, F., 17 Feb 2023, In: Journal of Organic Chemistry. 88, 4, p. 2046–2056 11 p.Research output: Contribution to journal › Article › peer-review
1 Citation (Scopus) -
Origins of the Reactivity in 1,3-Dipolar Cycloadditions of Acyl Isocyanide Ylides
Alfonso-Ramos, J. E., Van Lommel, R., Hernandez-Castillo, D., De Proft, F., Gonzalez-Aleman, R., Van der Eycken, E. V. & Ojeda-Carralero, G. M., 17 Jan 2023, In: European Journal of Organic Chemistry. 26, 3, e202201028.Research output: Contribution to journal › Article › peer-review
Datasets
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CCDC 2056213: Experimental Crystal Structure Determination
Van Lommel, R. (Creator), Bock, J. (Creator), Hennecke, U. (Creator) & De Proft, F. (Creator), Cambridge Crystallographic Data Centre, 2021
DOI: 10.5517/ccdc.csd.cc270ngd
Dataset
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CCDC 2056211: Experimental Crystal Structure Determination
Van Lommel, R. (Creator), Bock, J. (Creator), Hennecke, U. (Creator) & De Proft, F. (Creator), Cambridge Crystallographic Data Centre, 2021
DOI: 10.5517/ccdc.csd.cc270ndb
Dataset
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CCDC 2056210: Experimental Crystal Structure Determination
Van Lommel, R. (Creator), Bock, J. (Creator), Hennecke, U. (Creator) & De Proft, F. (Creator), Cambridge Crystallographic Data Centre, 2021
DOI: 10.5517/ccdc.csd.cc270nc9
Dataset
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CCDC 2056208: Experimental Crystal Structure Determination
Van Lommel, R. (Creator), Bock, J. (Creator), Hennecke, U. (Creator) & De Proft, F. (Creator), Cambridge Crystallographic Data Centre, 2021
DOI: 10.5517/ccdc.csd.cc270n97
Dataset
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CCDC 2056212: Experimental Crystal Structure Determination
Van Lommel, R. (Creator), Bock, J. (Creator), Hennecke, U. (Creator) & De Proft, F. (Creator), Cambridge Crystallographic Data Centre, 2021
DOI: 10.5517/ccdc.csd.cc270nfc
Dataset
Activities
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“19th International Conference on Density-Functional Theoryand its Applications” (DFT2022)
Frank De Proft (Chair)
28 Aug 2022 → 2 Sep 2022Activity: Participating in or organising an event › Participation in conference
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Universite Claude Bernard Lyon 1 (External organisation)
Frank De Proft (Member)
Apr 2022 → May 2022Activity: Membership › Membership of peer-review panel or committee
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Tier1 project: High-throughput simulations of unexplored polymer/solvent combinations.
Mats Denayer (Recipient) & Frank De Proft (Supervisor)
11 Mar 2022 → 30 Nov 2022Activity: Other › Written proposal
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Chemical Concepts from Density Functional Theory: Influence of Mechanical Force and Electric Fields
Frank De Proft (Speaker)
4 Jun 2021Activity: Talk or presentation › Talk at an external academic organisation
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Sorbonne Université (External organisation)
Frank De Proft (Member)
15 Sep 2021Activity: Membership › Member of PhD committee
Thesis
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Computational DFT study and organic synthesis of QNO radical derivatives
Author: Hendrickx, A., Hennecke, U., De Vleeschouwer, F., Bertouille, J., Desmedt, E., De Proft, F. & Martin, C., Jun 2021Student thesis: Master's Thesis
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Rational design of azoheteroarene photoswitches for nonlinear optical applications
Author: Smets, D. B. E., Alonso Giner, M., De Vleeschouwer, F., Desmedt, E., De Proft, F. & Hennecke, U., Sep 2022Student thesis: Master's Thesis
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Regulatory mechanisms behind the activities of bacterial HEPN ribonuclease RnlA and ParE2 gyrase poison
Author: Garcia Rodriguez, G., Loris, R., Tompa, P., Ruytinx, J., De Proft, F., Garcia-Pino, A. & Dunham, C., 5 Oct 2020Student thesis: Doctoral Thesis
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Regulatory mechanisms within the mazEF family of toxin-antitoxin modules.
Author: Zorzini, V., Loris, R., Van Nuland, N., Peeters, E., De Proft, F., Sobott, F. & Lah, J., 12 May 2015Student thesis: Doctoral Thesis
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Structural and thermodynamic basis of transcription regulation of the higBA2 toxin-antitoxin module from Vibrio cholerae
Author: Hadzi, S., Loris, R., Lah, J., Versees, W., De Proft, F., Charlier, D., Devreese, B., Page, R., Plavec, J. & Lenarcic, B., 10 Dec 2015Supervisor: Loris, R. (Promotor) & Garcia Pino, A. (Advisor)
Student thesis: Doctoral Thesis