Unit of theoretical and structural physico-chemistry

2022

Excited-state properties and deactivation pathways of multi-resonance TADF: The case of DABNA-1 and DiKTa

Valverde, D., Ricci, G. & Olivier, Y., 2022.

Research output: Contribution to conference › Poster › peer-review

Frustrated Lewis pair-catalyzed hydrogenation of unactivated alkenes with sterically hindered 9-phosphatriptycenes

Mahaut, D., Champagne, B. & Berionni, G., 7 Jul 2022, In: ChemCatChem. 14, 13, e202200294.

Research output: Contribution to journal › Article › peer-review

Helicenes and Nonlinear Optical Properties: a Good Match? (Chapter 14)

Crassous, J. (Editor), Stara, I. G. (Editor), Starý, I. & Champagne, B., 2022, Helicenes: Synthesis, Properties, and Applications. Wiley, p. 453-472 18 p.

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter (peer-reviewed) › peer-review

Multi-resonant thermally activated delayed fluorescence emitters based on tetracoordinate boron-containing PAHs: colour tuning based on the nature of chelates

Meng, G., Liu, L., He, Z., Hall, D., Wang, X., Peng, T., Yin, X., Chen, P., Beljonne, D., Olivier, Y., Zysman-Colman, E., Wang, N. & Wang, S., 14 Feb 2022, In: Chemical Science. 13, 6, p. 1665-1674 10 p.

Research output: Contribution to journal › Article › peer-review

Open Access

Namur Institute of Structured Matter - NISM: an expert in the synthesis and the characterization of molecular systems and nanostructured materials

Cecchet, F. & Liégeois, V., 2022, In: Belgian Research in Europe. 2022, 1 p.

Research output: Contribution to journal › Article

Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics

Castet, F., Tonnelé, C., Muccioli, L. & Champagne, B., 20 Dec 2022, In: Accounts of chemical research. 55, 24, p. 3716-3726 11 p.

Research output: Contribution to journal › Article › peer-review

Preface to special issue on advances in quantum chemistry

André, J. M., Bagus, P. S. & Dupuis, M., 2 Nov 2022, In: Journal of physics. Condensed matter. 34, 44, 440401.

Research output: Contribution to journal › Editorial › peer-review

Open Access

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Purification and Characterization of Trehalase From Acyrthosiphon pisum, a Target for Pest Control

Neyman, V., Francis, F., Matagne, A., Dieu, M., Michaux, C. & Perpete, E., 2022, In: The Protein Journal. 41, 1, p. 189-200 12 p.

Research output: Contribution to journal › Article › peer-review

Refolding and biophysical characterization of the Caulobacter crescentus copper resistance protein, PcoB: An outer membrane protein containing an intrinsically disordered domain

Hennaux, L., Khochtali, A., Bâlon, H., Matroule, J.-Y., Michaux, C. & Perpete, E., 1 Dec 2022, In: Biochimica et Biophysica Acta - Biomembranes. 1864, 12, 184038.

Research output: Contribution to journal › Article › peer-review

Open Access

Second-order nonlinear optical susceptibility χ^((2)) of reference crystals – investigations of basis set and electron correlation effects

Mairesse, F. & Champagne, B. (Supervisor), 2022, (Unpublished).

Research output: Contribution to conference › Poster

Structural characterisation of amyloidogenic intrinsically disordered zinc finger protein isoforms DPF3b and DPF3a

Mignon, J., Mottet, D., Leyder, T., Uversky, V. N., Perpete, E. & Michaux, C., 1 Oct 2022, In: International journal of biological macromolecules. 218, p. 57-71 15 p.

Research output: Contribution to journal › Article › peer-review

Structural study of bioisosteric derivatives of 5-(1 H-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds

Mirgaux, M., Scaillet, T., Kozlova, A., Tumanov, N., Frédérick, R., Bodart, L. & Wouters, J., 1 Apr 2022, In: Acta Crystallographica. Section E: Crystallographic Communications. 78, 4, p. 418-424 7 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Synthesis of Novel Ferrocene-Benzofuran Hybrids via Palladium- and Copper-Catalyzed Reactions

Nagy, E., Váradi, M., Nagymihály, Z., Kollár, L., Kovács, K., Andreidesz, K., Gömöry, Á., Tumanov, N., Wouters, J. & Skoda-Földes, R., 11 Nov 2022, In: Inorganics. 10, 11, p. 205 16 p., 205.

Research output: Contribution to journal › Article › peer-review

Open Access

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The intrinsically disordered DPF3 zinc finger protein: a promising new target in cancer therapy

Mignon, J., Leyder, T. & Michaux, C., 2022, In: Journal of Cancer Biology. 3, 2, p. 79-82

Research output: Contribution to journal › Article › peer-review

Open Access

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Theoretical Description of the Second Harmonic Generation at the Water-Vacuum Interface

Ramos, T. N. & Champagne, B. (Supervisor), 2022.

Research output: Contribution to conference › Poster

Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory

De Wergifosse, M., Beaujean, P. & Grimme, S., 20 Oct 2022, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 126, 41, p. 7534-7547 14 p.

Research output: Contribution to journal › Article › peer-review

Unraveling the Symmetry Effects on the Second-Order Nonlinear Optical Responses of Molecular Switches: The Case of Ruthenium Complexes

Beaujean, P. & Champagne, B., 31 Jan 2022, In: Inorganic Chemistry. 61, 4, p. 1928-1940 13 p.

Research output: Contribution to journal › Article › peer-review

Unveiling the Metal-Dependent Aggregation Properties of the C-terminal Region of Amyloidogenic Intrinsically Disordered Protein Isoforms DPF3b and DPF3a

Leyder, T., Mignon, J., Mottet, D. & Michaux, C., 4 Dec 2022, In: International Journal of Molecular Sciences. 23, 23, 29 p., 15291.

Research output: Contribution to journal › Article › peer-review

Open Access

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Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye

Siqueira, Y., Lyra, M., Ramos, T. N., Champagne, B. & Manzoni, V., 7 Jan 2022, In: The Journal of chemical physics. 156, 1, 014305.

Research output: Contribution to journal › Article › peer-review

Open Access

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2021

Benzo[1,2-b:4,5-b']dithiophene as a weak donor component for push-pull materials displaying thermally activated delayed fluorescence or room temperature phosphorescence

Cardeynaels, T., Paredis, S., Danos, A., Vanderzande, D., Monkman, A. P., Champagne, B. & Maes, W., Feb 2021, In: Dyes and pigments. 186, 109022.

Research output: Contribution to journal › Article › peer-review

Open Access

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Computational prediction of the supramolecular self-assembling properties of organic molecules: The role of conformational flexibility of amide moieties

Le Bras, L., Dory, Y. L. & Champagne, B., 28 Sept 2021, In: Physical Chemistry Chemical Physics. 23, 36, p. 20453-20465 13 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Copper(ii) complexes with tridentate halogen-substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving groups and ligand flexibility on antiproliferative activities

Kordestani, N., Amiri Rudbari, H., Fernandes, A. R., Raposo, L. R., Luz, A., Baptista, P. V., Bruno, G., Scopelliti, R., Fateminia, Z., Micale, N., Tumanov, N., Wouters, J., Abbasi Kajani, A. & Bordbar, A. K., 21 Mar 2021, In: Dalton Transactions. 50, 11, p. 3990-4007 18 p.

Research output: Contribution to journal › Article › peer-review

Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions (Theoretical Chemistry Accounts, (2021), 140, 1, (9), 10.1007/s00214-020-02705-w)

Leherte, L., Jul 2021, In: Theoretical Chemistry Accounts. 140, 7, 88.

Research output: Contribution to journal › Comment/debate › peer-review

Open Access

Design of multi-resonance thermally activated delayed fluorescence materials for organic light-emitting diodes

Suresh, S. M., Duda, E., Kahle, F. J., Hall, D., Bagnich, S., Bässler, H., Beljonne, D., Olivier, Y., Köhler, A. & Zysman-Colman, E., 2021, In: SID International Symposium. Digest of Technical Papers. 52, 1, p. 228-231 4 p.

Research output: Contribution to journal › Meeting abstract › peer-review

DHX15-independent roles for TFIP11 in U6 snRNA modification, U4/U6.U5 tri-snRNP assembly and pre-mRNA splicing fidelity

Duchemin, A., O'Grady, T., Hanache, S., Mereau, A., Thiry, M., Wacheul, L., Michaux, C., Perpete, E., Hervouet, E., Peixoto, P., Ernst, F. G., Audic, Y., Dequiedt, F., Lafontaine, D. L. & Mottet, D., Dec 2021, In: Nature Communications. 12, 1, 6648.

Research output: Contribution to journal › Article › peer-review

Open Access

Difluorodithieno[3,2-a:2′,3′-c]phenazine as a strong acceptor for materials displaying thermally activated delayed fluorescence or room temperature phosphorescence

Cardeynaels, T., Paredis, S., Danos, A., Harrison, A., Deckers, J., Brebels, S., Lutsen, L., Vanderzande, D., Monkman, A. P., Champagne, B. & Maes, W., 23 Mar 2021, (E-pub ahead of print) In: Dyes and pigments. 190, 109301.

Research output: Contribution to journal › Article › peer-review

Open Access

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Discovery of a novel lactate dehydrogenase tetramerization domain using epitope mapping and peptides

Thabault, L., Liberelle, M., Koruza, K., Yildiz, E., Joudiou, N., Messens, J., Brisson, L., Wouters, J., Sonveaux, P. & Frédérick, R., 1 Jan 2021, In: The Journal of Biological Chemistry. 296, 100422.

Research output: Contribution to journal › Article › peer-review

Open Access

Heavy-Atom-Free Bay-Substituted Perylene Diimide Donor-Acceptor Photosensitizers

Deckers, J., Cardeynaels, T., Lutsen, L., Champagne, B. & Maes, W., 16 Jul 2021, In: ChemPhysChem. 22, 14, p. 1488-1496 9 p.

Research output: Contribution to journal › Article › peer-review

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Heteroleptic enantiopure Pd(ii)-complexes derived from halogen-substituted Schiff bases and 2-picolylamine: Synthesis, experimental and computational characterization and investigation of the influence of chirality and halogen atoms on the anticancer activity

Kordestani, N., Amiri Rudbari, H., Correia, I., Valente, A., Côrte-Real, L., Islam, M. K., Micale, N., Braun, J. D., Herbert, D. E., Tumanov, N., Wouters, J. & Enamullah, M., 28 May 2021, In: New Journal of Chemistry. 45, 20, p. 9163-9180 18 p.

Research output: Contribution to journal › Article › peer-review

Molecular Mechanism for the Self-supported Synthesis of Graphitic Carbon Nitride from Urea Pyrolysis

Mukhopadhyay, T. K., Leherte, L. & Datta, A., 11 Feb 2021, In: The Journal of Physical Chemistry Letters. 12, 5, p. 1396-1406 11 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Multiresolution non-covalent interaction analysis for ligand-protein promolecular electron density distributions

Leherte, L., 13 Jan 2021, In: Theoretical Chemistry Accounts. 140, 1, 13 p., 9.

Research output: Contribution to journal › Article › peer-review

Open Access

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Negative Singlet-Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting

Sanz-Rodrigo, J., Ricci, G., Olivier, Y. & Sancho-García, J. C., 21 Jan 2021, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 125, 2, p. 513-522 10 p.

Research output: Contribution to journal › Article › peer-review

Propriétés associées au désordre et mécanisme d'agrégation d'une nouvelle IDP amyloïdogène: la protéine à doigts de zinc DPF3a

Mignon, J., Perpete, E. & Michaux, C., Dec 2021, In: Chimie nouvelle. 138, 6 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Quantum Chemical Investigation of the Solid State Nonlinear Optical Responses of Inorganic and Organic Crystals

Mairesse, F. & Champagne, B. (Supervisor), 29 Oct 2021, (Unpublished).

Research output: Contribution to conference › Poster

Rational Development of a Metal-Free Bifunctional System for the C-H Activation of Methane: A Density Functional Theory Investigation

Mahaut, D., Chardon, A., Mineur, L., Berionni, G. & Champagne, B., 26 Jul 2021, In: ChemPhysChem. 22, 19, p. 1958 - 1966 9 p.

Research output: Contribution to journal › Article › peer-review

Revealing intrinsic disorder and aggregation properties of the DPF3a zinc finger protein

Mignon, J., Mottet, D., Verrillo, G., Matagne, A., Perpete, E. & Michaux, C., 27 Jul 2021, In: ACS Omega. 6, 29, p. 18793-18801 9 p.

Research output: Contribution to journal › Article › peer-review

Open Access

Second harmonic generation responses of ion pairs forming dimeric aggregates

Ramos, T. N., Castet, F. & Champagne, B., 8 Apr 2021, In: The Journal of Physical Chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical. 125, 13, p. 3386-3397 12 p.

Research output: Contribution to journal › Article › peer-review

Open Access

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Second-order nonlinear optical properties of Λ-shaped pyrazine derivatives

Castet, F., Gillet, A., Bureš, F., Plaquet, A., Rodriguez, V. & Champagne, B., 1 Jan 2021, In: Dyes and pigments. 184, 108850.

Research output: Contribution to journal › Article › peer-review

Open Access

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Spiro-Based Thermally Activated Delayed Fluorescence Emitters with Reduced Nonradiative Decay for High-Quantum-Efficiency, Low-Roll-Off, Organic Light-Emitting Diodes

Sharma, N., Maciejczyk, M., Hall, D., Li, W., Liégeois, V., Beljonne, D., Olivier, Y., Robertson, N., Samuel, I. D. W. & Zysman-Colman, E., 22 Sept 2021, In: ACS Applied Materials & Interfaces. 13, 37, p. 44628-44640 13 p.

Research output: Contribution to journal › Article › peer-review