Unit of theoretical and structural physico-chemistry

2016

Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of γAl2O3: Chapitre 11

Rybakov, A., Larin, A., Vercauteren, D. P. & Zhidomirov, G. M., 2016, Practical Aspects of Computational Chemistry IV. Leszczynski , J. & Shukla, M. K. (eds.). New York: Springer, p. 303-351 48 p.

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

DFT Modeling of Plasma-Assisted Atomic Layer Deposition for Si(110) Passivation: Formation of Boehmite-Like Chains as γ-Al2O3 Precursors

Rybakov, A. A., Larin, A. V., Vercauteren, D. P. & Zhidomirov, G. M., 1 Jun 2016, In: Theoretical Chemistry Accounts. 135, 6, 15 p., 152.

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

Electroassisted auto-assembly of alkylphosphonic acids monolayers on nitinol

Vanhooland, A., Devillers, S., Issakova, T., Michaux, C., Delhalle, J. & Mekhalif, Z., 2016, In: Journal of the electrochemical society. 163, 10, p. G173-G177

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

Elucidating Batch-to-Batch Variation Caused by Homocoupled Side Products in Solution-Processable Organic Solar Cells

Vangerven, T., Verstappen, P., Patil, N., D'Haen, J., Cardinaletti, I., Benduhn, J., Van Den Brande, N., Defour, M., Lemaur, V., Beljonne, D., Lazzaroni, R., Champagne, B., Vandewal, K., Andreasen, J. W., Adriaensens, P., Breiby, D. W., Van Mele, B., Vanderzande, D., Maes, W. & Manca, J., 27 Dec 2016, In: Chemistry of Materials. 28, 24, p. 9088-9098 11 p.

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

Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights

Etienne, T., Gattuso, H., Michaux, C., Monari, A., Assfeld, X. & Perpète, E. A., 1 Apr 2016, In: Theoretical Chemistry Accounts. 135, 4, 111.

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

Investigating the first hyperpolarizability of liquid carbon tetrachloride

Cardenuto, M. H., Castet, F. & Champagne, B., 2016, In: RSC Advances. 6, 101, p. 99558-99563 6 p.

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

L’expérience d’une collaboration fructueuse et pérenne entre la Belgique et la Tunisie dans le district minier de Nefza-Sejnane

Yans, J., Ben Abdallah, R., Decree, S., Chargui, H., Dekoninck, A., Moussi, B., Dupuis, C., Chaftar, H.-R., Vandeneede, V., Hajjaji, W., Pilate, P., HATIRA, N., Baele, J. M., Wouters, J. & Jamoussi, F., 7 Apr 2016, Ressources and Innovative Geology 2016 - Abstract book.

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

Multiscale Design of Coarse-Grained Elastic Network-Based Potentials for the μ Opioid Receptor

Fossépré, M., Leherte, L., Laaksonen, A. & Vercauteren, D. P., 1 Sept 2016, In: Journal of Molecular Modeling. 22, 9, 20 p., 227.

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

Nonlinear optical properties in open-shell molecular systems

Nakano, M. & Champagne, B., 1 Mar 2016, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 6, 2, p. 198-210 13 p.

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

Open Access

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On the Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modeling Approaches

Fossepre, M. F., Leherte, L. & Vercauteren, D. P., 2016.

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

Origin of the Enhancement of the Second Hyperpolarizabilities of Metal-Carbon Bonds

Takamuku, S., Kitagawa, Y., Nagami, T., Fujiyoshi, J. Y., Champagne, B. & Nakano, M., 1 Sept 2016, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 120, 34, p. 6838-6848 11 p.

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

Oxazines: A New Class Of Second-Order Nonlinear Optical Switches

Beaujean, P., Bondu, F., Plaquet, A., Garcia-Amoros, J., Cusido, J., Raymo, F. M., Castet, F., Rodriguez, V. & Champagne, B., 20 Mar 2016, In: Journal of the American Chemical Society. 138, p. 5052-62 11 p.

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

Open Access

1 Downloads (Pure)

Parameterization of the ReaxFF Reactive Force Field for a Proline-Catalyzed Aldol Reaction

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P., 4 Sept 2016, In: Journal of Computational Chemistry. 37, 29, p. 2564-2572 9 p.

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

Peculiar Case of Levetiracetam and Etiracetam α-Ketoglutaric Acid Cocrystals: Obtaining a Stable Conglomerate of Etiracetam

George, F., Norberg, B., Robeyns, K., Wouters, J. & Leyssens, T., 7 Sept 2016, In: Crystal Growth and Design. 16, 9, p. 5273-5282 10 p.

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

Polymorphic and Isomorphic Cocrystals of a N-Salicylidene-3-aminopyridine with Dicarboxylic Acids: Tuning of Solid-State Photo- and Thermochromism

Carletta, A., Buol, X., Leyssens, T., Champagne, B. & Wouters, J., 20 Apr 2016, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 120 , 18, p. 10001 10008 p.

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

QTAIM-Based Scheme for Describing the Linear and Nonlinear Optical Susceptibilities of Molecular Crystals Composed of Molecules with Complex Shapes

Seidler, T., Krawczuk, A., Champagne, B. & Stadnicka, K., 3 Mar 2016, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 120, 8, p. 4481-4494 14 p.

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

Reduced point charge models of proteins: Assessment based on molecular dynamics simulations

Leherte, L., 2016, In: Molecular Simulation. 42, 4, p. 289-304 16 p.

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

Open Access

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Reinvestigation of the Branimycin Stereochemistry at Position 17-C

Čikoš, A., Triballeau, N., Hubbard, P. A., Žiher, D., Stouten, P. F. W., Doyon, J. G. P. O., Deschrijver, T., Wouters, J., Lépine, R. H. M. & Saniere, L., 19 Feb 2016, In: Organic Letters. 18, 4, p. 780-783 4 p.

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

Second-order nonlinear optical responses of heptahelicene and heptathiahelicene derivatives

Champagne, B. & Labidi, S. N., 16 Jan 2016, In: Chemical Physics Letters. 644, p. 195-200 6 p.

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

Second-Order Nonlinear Optical Susceptibilities of Metal-Organic Frameworks Using a Combined Local Field Theory/Charge Embedding Electrostatic Scheme

Seidler, T. & Champagne, B., 31 Mar 2016, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 120, 12, p. 6741-6749 9 p.

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

Structural basis for recognition of histone H3K36me3 nucleosome by human de novo DNA methyltransferases 3A and 3B

Rondelet, G., Dal Maso, T., Willems, L. & Wouters, J., Jun 2016, In: Journal of Structural Biology. 194, p. 357–367 11 p., 3.

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

Open Access

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Supramolecular Wiring of Benzo-1,3-chalcogenazoles through Programmed Chalcogen Bonding Interactions

Kremer, A., Fermi, A., Biot, N., Wouters, J. & Bonifazi, D., 11 Apr 2016, In: Chemistry: A European Journal. 22, 16, p. 5665-5675 11 p.

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

Synthesis, evaluation and structure-activity relationship of new 3-carboxamide coumarins as FXIIa inhibitors

Bouckaert, C., Serra, S., Rondelet, G., Dolusic, E., Wouters, J., Dogne, J.-M., Frédérick, R. & Pochet, L., 3 Mar 2016, In: European Journal of Medicinal Chemistry. p. 181-194 14 p., 110.

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

Synthesis and Crystallographic Characterization of a Maleimide Derivative of Tryptamine

Dubois, J., Colaço, M., Rondelet, G. & Wouters, J. (Supervisor), 21 Nov 2016, In: Crystals. 6, 8 p.

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

Open Access

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Synthesis of 2-Ureido-4-ferrocenyl Pyrimidine Guests. Investigation of Complementary Molecular Recognition of 2,6-Diaminopyridine

Fehér, C., Papp, M., Gömöry, Á., Nagy, L., Wouters, J., Lendvay, G. & Skoda-Földes, R., 2016, In: Organometallics. 35, 24, p. 4023-4032 10 p.

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

2 Downloads (Pure)

Synthetic, Optical and Theoretical Study of Alternating Ethylenedioxythiophene–Pyridine Oligomers: Evolution from Planar Conjugated to Helicoidal Structure towards a Chiral Configuration

Chevallier, F., Charlot, M., Mongin, F., Champagne, B., Franz, E., Clays, K. & Blanchard-Desce, M., 15 Dec 2016, In: ChemPhysChem. 17, 24, p. 4090-4101 12 p.

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

Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with β-Arylpropyl Analogues of Fosmidomycin

Sooriyaarachchi, S., Chofor, R., Risseeuw, M. D. P., Bergfors, T., Pouyez, J., Dowd, C. S., Maes, L., Wouters, J., Jones, T. A., Van Calenbergh, S. & Mowbray, S. L., 20 Sept 2016, In: ChemMedChem. p. 2024-2036 13 p.

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

Theoretical study on the spin state and open-shell character dependences of the second hyperpolarizability in hydrogen chain models

Matsui, H., Nakano, M. & Champagne, B., 28 Oct 2016, In: Physical review A. 94, 4, 042515.

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

Third-Order Nonlinear Optical Properties of Asymmetric Non-Alternant Open-Shell Condensed-Ring Hydrocarbons: Effects of Diradical Character, Asymmetricity, and Exchange Interaction

Nakano, M., Fukuda, K. & Champagne, B., 21 Jan 2016, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 120, 2, p. 1193-1207 15 p.

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

Unraveling the Concerted Reaction Mechanism of the Noncatalyzed Mukaiyama Reaction between C,O,O‐Tris(trimethylsilyl)ketene Acetal and Aldehydes Using Density Functional Theory

Hadj Mohamed, S., Trabelsi, M. & Champagne, B., 2016, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 120, p. 5649 5657 p.

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

File

54 Downloads (Pure)

Unravelling the mechanisms of a protein refolding process based on the association of detergents and co-solvents

Michaux, C., Roussel, G., Lopes-Rodrigues, M., Matagne, A. & Perpète, E. A., 1 Jul 2016, In: Journal of Peptide Science. p. 485-491 7 p.

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

ZIF-8 as Nonlinear Optical Material: Influence of Structure and Synthesis

Van Cleuvenbergen, S., Stassen, I., Gobechiya, E., Zhang, Y., Markey, K., De Vos, D. E., Kirschhock, C., Champagne, B., Verbiest, T. & Van Der Veen, M. A., 10 May 2016, In: Chemistry of Materials. 28, 9, p. 3203-3209 7 p.

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

2015

29ièmes Journées Franco-Belges de Pharmacochimie: Meeting Report. Targeting DNA methylation as epigenetic therapy for adult T-cell leukemia/ lymphoma (ATLL)

Rondelet, G., Wouters, J. & WILLEMS, L., 17 Nov 2015, In: Pharmaceuticals. p. 758 - 777 20 p.

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

3D-QSAR, design, synthesis and characterization of trisubstituted harmine derivatives with in vitro antiproliferative properties

Meinguet, C., Bruyère, C., Frédérick, R., Mathieu, V., Vancraeynest, C., Pochet, L., Laloy, J., Mortier, J., Wolber, G., Kiss, R., Masereel, B. & Wouters, J., 13 Apr 2015, In: European Journal of Medicinal Chemistry. 94, p. 45-55 11 p., 7726.

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

Open Access

A biomimetic heteroditopic receptor for zwitterions in protic media

Cornut, D., Moerkerke, S., Wouters, J., Bruylants, G. & Jabin, I., 2015, In: Chemistry - An Asian Journal. 10, 2, p. 440-446 7 p.

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

A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynamics of Linear and Circular DNA with Its Ions

Naome, A., Laaksonen, A. & Vercauteren, D. P., 9 Jun 2015, In: Journal of Chemical Theory and Computation. 11, 6, p. 2813-2826 14 p.

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

Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

Nakano, M., Minami, T., Fukui, H., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B. & Botek, E., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 30-34 5 p. 4906627. (AIP Conference Proceedings; vol. 1642).

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches

Plaquet, A., Champagne, B., Ducasse, L., Bogdan, E. & Castet, F., 2015, AIP Conference Proceedings. American institute of physics, Vol. 1642. p. 481-487 7 p. 4906725

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

Comparison of the effect of membrane lipids on the µ opioid receptor by studying crystallographic, all-atoms and coarse-grained models

Angladon, M.-A., Leherte, L. & Vercauteren, D., 21 Feb 2015.

Research output: Contribution to conference › Poster

Concentré de CHIMIE

Wouters, J., 2015, Presses universitaires de Namur. 404 p.

Research output: Book/Report/Journal › Book

Crystal structure of 2, 2′-oxybis(4-methylquinoline)

Tilborg, A., 2015, In: Acta Crystallographica. Section E: Crystallographic Communications. 71, 2, p. 180-183 4 p.

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

Design and applications of reduced point charge models of proteins

Leherte, L. & Vercauteren, D., Sept 2015.

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

Open Access

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Design of reduced point charge models for proteins

Leherte, L. & Vercauteren, D., Jun 2015.

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

Open Access

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45 Downloads (Pure)

Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems

Nakano, M. & Champagne, B., 2015, In: Theoretical Chemistry Accounts. 134, 3

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

Effect of the membrane rigidity on the conformations of the µ opioid receptor

Angladon, M.-A., Leherte, L. & Vercauteren, D., 6 Nov 2015.

Research output: Contribution to conference › Poster

Effects of dietary linseed oil on innate immune system of Eurasian perch and disease resistance after exposure to Aeromonas salmonicida achromogen

Geay, F., Mellery, J., Tinti, E., Douxfils, J., Larondelle, Y., Mandiki, R. & Kestemont, P., 1 Dec 2015, In: Fish and Shellfish Immunology. 47, 2, p. 782-796 15 p.

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

Erratum: Linear and second-order nonlinear optical properties of ionic organic crystals (Journal of Chemical Physics (2014) 141 (104109))

Seidler, T., Stadnicka, K. & Champagne, B., 21 Jun 2015, In: The Journal of chemical physics. 142, 23, 5 p., 239901.

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

Open Access

Erratum: “Linear and second-order nonlinear optical properties of ionic organic crystals” [J. Chem. Phys. 141, 104109 (2014)]

Seidler, T., Stadnicka, K. & Champagne, B., 2015, In: The Journal of chemical physics.

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

Explicit versus implicit solvation effects on the first hyperpolarizability of an organic biphotochrome

Quertinmont, J., Champagne, B., Castet, F. & Hidalgo Cardenuto, M., 28 May 2015, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 119, 21, p. 5496-5503 8 p.

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

Fluorination as an effective tool to increase the open-circuit voltage and charge carrier mobility of organic solar cells based on poly(cyclopenta[2,1-b:3,4-b′]dithiophene-alt-quinoxaline) copolymers

Verstappen, P., Kesters, J., Vanormelingen, W., Heintges, G. H. L., Drijkoningen, J., Vangerven, T., Marin, L., Koudjina, S., Champagne, B., Manca, J., Lutsen, L., Vanderzande, D. & Maes, W., 14 Feb 2015, In: Journal of Materials Chemistry A. 3, 6, p. 2960-2970 11 p.

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

Unit of theoretical and structural physico-chemistry

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