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F

Frank De Proft

vrije universiteit brussel

67H-index
724Paper Count
2.5WCitation Count
Published Papers 183
Publication Date
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Beyond electronic stabilization: towards a multicomponent conceptual density-functional theory for positron-driven bonding
errphys. chem. chem. phys.
IF0
err2026-06-23
err0
PREAI
errEduardo Chamorro; Frank De Proft; Andrés Reyes
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Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets
errJournal of Computational Chemistry
IF4.8
err2026-04-08
err0
PREAI
errAshima Bajaj; Farnaz Heidar-Zadeh; Thijs Stuyver; Scott Habershon; Paul W.Ayers; Frank De Proft
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errSave
Density Functional Theory with Complex Absorbing Potentials: A Fast and Accurate Way of Modeling Metastable Anions
errJournal of Physical Chemistry Letters
IF4.6
err2026-03-01
err0
PREAI
errTiteca, Charlotte; Jiang, Yifan; De Proft, Frank; Jagau, Thomas-C.
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errSave
Size-Dependent Electronic Structure of Titanium-Oxo-Alkoxides: Exploring Quantum Confinement at the Smallest Sizes
errinorg. chem. front.
IF0
err2026-02-19
err0
errOAAI
errThomas J. Barnes; Bin Wang; Eniola Sokalu; Frank De Proft; Sebastian D Pike
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Selective Carbocation Functionalization by Catalytic Transchalcogenation Reactions
errAngewandte Chemie International Edition
IF16.9
err2026-02-01
err0
PREAI
errJesse Dallenes; Sergio Posada-Pérez; Jonas Wuyts; Igor Beckers; Frank De Proft; Dirk De Vos
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errSave
Switching on photoreactivity in Ti4-oxo clusters by increasing the size of 1; n-alkane diolate bridging ligands
errChem. Sci.
IF0
err2025-11-27
err0
errOAAI
errAshwani Chikara; Alexander R. Veale; Stephen E. Brown; Jack M. Woolley; Frank De Proft; Sebastian D. Pike
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errSave
Deploying Pictet–Spengler Reactions to Access Constrained Aromatic Amino Acids
errThe Journal of Organic Chemistry
IF3.6
err2025-10-30
err0
PREAI
errJolien De Neve; Bin Wang; Khadija Ngom; Harry Lecomte; Debora Iaculli; Charlie Hollanders; Frank De Proft; Freija De Vleeschouwer; Steven Ballet
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errSave
Ruthenium-Catalyzed Azide-Selenoalkyne Cycloadditions: A Combined Synthetic–Computational Study into Reaction Scope, Mechanism, and Origins of Regioselectivity
errAdvanced Synthesis & Catalysis
IF4
err2025-10-09
err0
errOAAI
errFrances E. Bugden; Andrew D. Bage; Ashima Bajaj; Bin Wang; Fiona J. Gibson; Henry Stone; Yingjian Xu; Frank De Proft; Mercedes Alonso; Mark D. Greenhalgh
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A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds
errPhys. Chem. Chem. Phys.
IF2.9
err2025-10-06
err0
errOAAI
errCharlotte Titeca; Garrette Pauley Paran; Frank De Proft; Thomas Christian Jagau
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A Statistical Theory of Reactivity Based on Molecular Orbitals Participation and its Application to Organic Reactions
errPhys. Chem. Chem. Phys.
IF2.9
err2025-08-11
err0
PREAI
errJavier Oller; Paul Geerlings; Frank De Proft; Pablo Jaque
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New Insights in the Electrochemical Stability of Various Solid Polymer Electrolytes/Layered Positive Metal-Oxide Electrode Interfaces in Solid-State Lithium-Ion Battery
errENERGY & ENVIRONMENTAL MATERIALS
IF14.1
err2025-07-31
err0
errOAAI
errAlexandre Roelens; Ashish Raj; Meron D. Tuemay; Lieven Bekaert; Xinhua Zhu; Mats Meeusen; Frank De Proft; Jean-François Gohy; Annick Hubin; Mesfin H. Mamme
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errSave
Exploring Intrinsic Bond Properties with the Fukui Matrix from Conceptual Density Matrix Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-02-04
err0
PREAI
errWang, Bin; Geerlings, Paul; Heidar-Zadeh, Farnaz; Ayers, Paul W.; De Proft, Frank
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errSave
Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-27
err3
PREAI
errEeckhoudt, Jochen; Alonso, Mercedes; Geerlings, Paul; De Proft, Frank
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errSave
Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from Conceptual Density Functional Theory and Information-Theoretic Approach as Quantitative Probes of Chemical Reactions
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2024-07-03
err0
PREAI
errWang, Bin; Liu, Shubin; Lei, Ming; De Proft, Frank
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Enantioselective, Bronsted Acid-Catalyzed Anti-selective Hydroamination of Alkenes
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-06-14
err2
PREAI
errGuria, Sudip; Volkov, Alexander N.; Khudaverdyan, Raffi; Van Lommel, Ruben; Pan, Rittwika; Daniliuc, Constantin G.; De Proft, Frank; Hennecke, Ulrich
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errSave
Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of dissociative electron attachment
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-02-14
err1
errOAAI
errTiteca, Charlotte; Jagau, Thomas-C.; De Proft, Frank
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errSave
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-04
err4
PREAI
errWang, Bin; Geerlings, Paul; Liu, Shubin; De Proft, Frank
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Total revalorization of high impact polystyrene (HIPS): enhancing styrene recovery and upcycling of the rubber phase
errGREEN CHEMISTRY
IF9.2
err2024-01-01
err5
errOAAI
errGiakoumakis, Nikolaos S.; Vos, Christophe; Janssens, Kwinten; Vekeman, Jelle; Denayer, Mats; De Proft, Frank; Marquez, Carlos; De Vos, Dirk
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Temperature and external fields in conceptual density functional theory
errCHEMICAL SCIENCE
IF7.4
err2024-01-01
err0
errOAAI
errFranco-Perez, Marco; Heidar-Zadeh, Farnaz; Ayers, Paul W.; De Proft, Frank; Vela, Alberto; Gazquez, Jose L.; Geerlings, Paul
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Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid-State Electrolyte through Heteroatom Substitution
errCHEMSUSCHEM
IF6.6
err2023-08-03
err2
errOAAI
errBekaert, Lieven; Akatsuka, Suzuno; Tanibata, Naoto; De Proft, Frank; Hubin, Annick; Mamme, Mesfin Haile; Nakayama, Masanobu
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Research Directions

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Co-authors
Cooperation Journals
B
Bert M. Weckhuysen
H-index: 134 · Papers: 1.2K
R
Roald Hoffmann
H-index: 131 · Papers: 1.0K
G
Gernot Frenking
H-index: 116 · Papers: 1.4K
P
Pavel Hobza
H-index: 115 · Papers: 704
D
Dirk De Vos
H-index: 115 · Papers: 1.0K
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