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2020

Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis

Cherni, E., Adjieufack, A. I., Champagne, B., Abderrabba, M., Ayadi, S. & Liégeois, V., 21 May 2020, In : Journal of physical chemistry A. 124, 20, p. 4068-4080 13 p.

Research output: Contribution to journalArticle

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

Seibert, J., Champagne, B., Grimme, S. & De Wergifosse, M., 2 Apr 2020, In : Journal of physical chemistry B. 124, 13, p. 2568-2578 11 p.

Research output: Contribution to journalArticle

Finding the optimal exchange-correlation functional to describe the excited state properties of push-pull organic dyes designed for thermally activated delayed fluorescence

Cardeynaels, T., Paredis, S., Deckers, J., Brebels, S., Vanderzande, D., Maes, W. & Champagne, B., 28 Jul 2020, In : Physical Chemistry Chemical Physics. 22, 28, p. 16387-16399 13 p.

Research output: Contribution to journalArticle

Merocyanines in a Halogen-Bonded Network Involving Inorganic Building Blocks

Seiler, V. K., Tumanov, N., Robeyns, K., Champagne, B., Wouters, J. & Leyssens, T., 5 Feb 2020, In : Crystal Growth and Design. 20, 2, p. 608-616 9 p.

Research output: Contribution to journalArticle

Open Access
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Near‐Infrared BODIPY‐Acridine Dyads Acting as Heavy‐Atom‐Free Dual‐Functioning Photosensitizers

Deckers, J., Cardeynaels, T., Penxten, H., Ethirajan, A., Ameloot, M., Kruk, M., CHAMPAGNE, B. & Maes, W., 25 Jun 2020, In : Chemistry: A European Journal.

Research output: Contribution to journalArticle

Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines

Lescos, L., Sitkiewicz, S. P., Beaujean, P., Blanchard-Desce, M., Champagne, B., Matito, E. & Castet, F., 7 Aug 2020, In : Physical Chemistry Chemical Physics. 22, 29, p. 16579-16594 16 p.

Research output: Contribution to journalArticle

Open Access

The effect of halogenation on PBDTT-TQxT based non-fullerene polymer solar cells – Chlorination vs fluorination

Lenaerts, R., Devisscher, D., Pirotte, G., Gielen, S., Mertens, S., Cardeynaels, T., Champagne, B., Lutsen, L., Vanderzande, D., Adriaensens, P., Verstappen, P., Vandewal, K. & Maes, W., Oct 2020, In : Dyes and pigments. 181, 108577.

Research output: Contribution to journalArticle

2019

Acido-triggered switching of the second-order nonlinear optical properties of a ferrocenyl-containing indolino-oxazolidine derivative

PIELAK, K., Bondu, F., Sanguinet, L., Rodriguez, V., Castet, F. & Champagne, B., 1 Jan 2019, In : Dyes and pigments. 160, p. 641-646 6 p.

Research output: Contribution to journalArticle

A coloring tool for spiropyrans: Solid state metal-organic complexation: Versus salification

Seiler, V. K., Robeyns, K., Tumanov, N., Cinčić, D., Wouters, J., Champagne, B. & Leyssens, T., 10 Jul 2019, In : CrystEngComm. 21, 33, p. 4925-4933 9 p.

Research output: Contribution to journalArticle

All-polymer solar cells based on photostable bis(perylene diimide) acceptor polymers

Lenaerts, R., Cardeynaels, T., Sudakov, I., Kesters, J., Verstappen, P., Manca, J., Champagne, B., Lutsen, L., Vanderzande, D., Vandewal, K., Goovaerts, E. & Maes, W., 1 Jul 2019, In : Solar Energy Materials and Solar Cells. 196, p. 178-184 7 p.

Research output: Contribution to journalArticle

Open Access

Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins

Woller, T., Geerlings, P., Proft, F. D., Champagne, B. & Alonso, M., 28 Mar 2019, In : Journal of Physical Chemistry C. 123, 12, p. 7318-7335 18 p.

Research output: Contribution to journalArticle

First Principles Investigation of the Polarisability and First Hyperpolarizability of Anhydride Derivatives

Champagne, B. & Hadji, D., 2019, In : Chemistry Africa . 2, p. 443-453 11 p.

Research output: Contribution to journalArticle

Open Access

Magnetically-induced current density investigation in carbohelicenes and azahelicenes

Cherni, E., Champagne, B., Ayadi, S. & Liégeois, V., 1 Jan 2019, In : Physical Chemistry Chemical Physics. 21, 27, p. 14678-14691 14 p.

Research output: Contribution to journalArticle

New Insights into Photochromic Properties of N-Salicylideneaniline Derivatives Using a Cocrystal Engineering Approach

Mercier, G. M., Robeyns, K., Tumanov, N., Champagne, B., Wouters, J. & Leyssens, T., 2 Oct 2019, In : Crystal Growth & Design. 19, 10, p. 5544-5556 13 p.

Research output: Contribution to journalArticle

Open Access

Nonlinear Optical Contrast in Azobenzene-Based Self-assembled Monolayers

Tonnelé, C., Champagne, B., Muccioli, L. & Castet, F., 10 Sep 2019, In : Chemistry of Materials. 31, 17, p. 6759-6769 11 p.

Research output: Contribution to journalArticle

Open Access

Periodic DFT study of the effect of cocrystalisation on a N-salicylideneaniline molecular switch

Quertinmont, J., Leyssens, T., WOUTERS, JOHAN. & CHAMPAGNE, B., 19 Aug 2019, In : ChemPhysChem. 20, 19, p. 2434-2442

Research output: Contribution to journalArticle

Periodic DFT Study of the Effects of Co‐Crystallization on a N‐Salicylideneaniline Molecular Switch

Quertinmont, J., Leyssens, T., Wouters, J. & Champagne, B., 2 Oct 2019, ChemPhysChem, 20, 19, p. 2434-2442 1 p.

Research output: Contribution to specialist publicationArticle

Open Access
Open Access

Synthesis and switching properties of new derivatives of azoresveratrol

Berthet, J., Agouridas, L., Chen, S., Allouchi, H., Melnyk, P., Champagne, B. & Delbaere, S., 1 Dec 2019, In : Dyes and pigments. 171, 9 p., 107666.

Research output: Contribution to journalArticle

Theoretical Assessment of the Second-Order Nonlinear Optical Responses of Lindqvist-Type Organoimido Polyoxometalates

Rtibi, E., Abderrabba, M., Ayadi, S. & Champagne, B., 19 Aug 2019, In : Inorganic Chemistry. 58, 16, p. 11210-11219 10 p.

Research output: Contribution to journalArticle

2018

Acidochromic spiropyran-merocyanine stabilisation in the solid state

Seiler, V. K., Callebaut, K., Robeyns, K., Tumanov, N., Wouters, J., Champagne, B. & Leyssens, T., 1 Jan 2018, In : CrystEngComm. 20, 24, p. 3318-3327 10 p.

Research output: Contribution to journalArticle

Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids

Woller, T., Geerlings, P., De Proft, F., Champagne, B. & Alonso, M., 1 Jan 2018, In : Molecules. 23, 6, p. 1333 28 p., 1333.

Research output: Contribution to journalArticle

Open Access
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Assessing the Structure of Octastate Molecular Switches Using 1H NMR Density Functional Theory Calculations

Hadj Mohamed, S., Quertinmont, J., Delbaere, S., Sanguinet, L. & Champagne, B., 25 Jan 2018, In : The Journal of Physical Chemistry C. 122, 3, p. 1800-1808 9 p.

Research output: Contribution to journalArticle

Open Access

Dynamical Behavior and Second Harmonic Generation Responses in Acido-Triggered Molecular Switches

Pielak, K., Tonnelé, C., Sanguinet, L., Cariati, E., Righetto, S., Muccioli, L., Castet, F. & Champagne, B., 15 Nov 2018, In : Journal of Physical Chemistry C. 122, 45, p. 26160-26168 9 p.

Research output: Contribution to journalArticle

Open Access
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Evaluation of Aromaticity for Open-Shell Singlet Dicyclopenta-Fused Acenes and Polyacenes Based on a Magnetically Induced Current

Nagami, T., Fujiyoshi, J. Y., Tonami, T., Watanabe, K. I., Yamane, M., Okada, K., Kishi, R., Nakano, M., Champagne, B. & Liégeois, V., 12 Sep 2018, In : Chemistry - A European Journal. 24, 51, p. 13457-13466 10 p.

Research output: Contribution to journalArticle

Intramolecular [3 + 2] Cycloaddition Reactions of Unsaturated Nitrile Oxides. A Study from the Perspective of Bond Evolution Theory (BET)

Adjieufack, A. I., Liégeois, V., Mbouombouo Ndassa, I., Ketcha Mbadcam, J. & Champagne, B., 20 Sep 2018, In : Journal of physical chemistry A. 122, 37, p. 7472-7481 10 p.

Research output: Contribution to journalArticle

Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study

Louant, O., Champagne, B. & Liégeois, V., 1 Feb 2018, In : Journal of physical chemistry A. 122, 4, p. 972-984 13 p., DOI: 10.1021/acs.jpca.7b10881.

Research output: Contribution to journalArticle

Open Access
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Nonlinear Optical Responses of Self-Assembled Monolayers Fonctionalized with Indolino-Oxazolidine Photoswitches

Tonnelé, C., Pielak, K., Deviers, J., Muccioli, L., Champagne, B. & Castet, F., 2018, In : Physical chemistry chemical physics : PCCP. 20

Research output: Contribution to journalArticle

Nonlinear optical responses of self-Assembled monolayers functionalized with indolino-oxazolidine photoswitches

Tonnelé, C., Pielak, K., Deviers, J., Muccioli, L., Champagne, B. & Castet, F., 1 Jan 2018, In : Physical Chemistry Chemical Physics. 20, 33, p. 21590-21597 8 p.

Research output: Contribution to journalArticle

ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins

De Wergifosse, M., Botek, E., De Meulenaere, E., Clays, K. & Champagne, B., 17 May 2018, In : Journal of physical chemistry A. 122, 19, p. 4993-5005 13 p.

Research output: Contribution to journalArticle

Open Access
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Second-order nonlinear optical properties of Stenhouse photoswitches: Insights from density functional theory

Tonnelé, C., Champagne, B., Muccioli, L. & Castet, F., 1 Jan 2018, In : Physical Chemistry Chemical Physics. 20, 43, p. 27658-27667 10 p.

Research output: Contribution to journalArticle

The Impact of Acceptor-Acceptor Homocoupling on the Optoelectronic Properties and Photovoltaic Performance of PDTSQxff Low Bandgap Polymers

Pirotte, G., Kesters, J., Cardeynaels, T., Verstappen, P., Lutsen, L., Champagne, B., Vanderzande, D. & Maes, W., 1 Jul 2018, In : Macromol Rapid Communications. 39, 14, 1800086.

Research output: Contribution to journalArticle

2017
Open Access

A structural analysis of spiropyran and spirooxazine compounds and their polymorphs

Seiler, V. K., Tumanov, N., Robeyns, K., Wouters, J., Champagne, B. & Leyssens, T., 13 Mar 2017, In : Crystals. 7, 3, 84.

Research output: Contribution to journalArticle

Open Access

A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability

Fukuda, K., Fujiyoshi, J. Y., Matsui, H., Nagami, T., Takamuku, S., Kitagawa, Y., Champagne, B. & Nakano, M., 1 May 2017, In : Organic Chemistry Frontiers. 4, 5, p. 779-789 11 p.

Research output: Contribution to journalArticle

Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups

Tetsassi Feugmo, C. G., Liégeois, V. & Champagne, B., 9 Nov 2017, In : Physical Chemistry Chemical Physics. 19, 44, p. 29822 - 29832 11 p.

Research output: Contribution to journalArticle

Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems

Nakano, M., Fukuda, K., Ito, S., Matsui, H., Nagami, T., Takamuku, S., Kitagawa, Y. & Champagne, B., 2017, In : Journal of physical chemistry A. 121, 4, p. 861-873 13 p.

Research output: Contribution to journalArticle