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- Marc de Wergifosse
Marc de Wergifosse
Professeur
2024
de Wergifosse, Marc ; Grimme, Stefan. The eXact integral simplified time-dependent density functional theory (XsTD-DFT). In: The Journal of Chemical Physics, Vol. 160, no.20, p. - (2024). doi:10.1063/5.0206380.
2023
Löffelsender, Sarah ; Beaujean, Pierre ; de Wergifosse, Marc. Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems. In: WIREs Computational Molecular Science, Vol. 14, no.1 (2023). doi:10.1002/wcms.1695 (Soumis).
2022
de Wergifosse, Marc ; Beaujean, Pierre ; Grimme, Stefan. Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory. In: The Journal of Physical Chemistry A, Vol. 126, no.41, p. 7534-7547 (2022). doi:10.1021/acs.jpca.2c02395.
2021
Beaujean, Pierre ; Champagne, Benoît ; Grimme, Stefan ; de Wergifosse, Marc. All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins. In: The Journal of Physical Chemistry Letters, Vol. 12, no.39, p. 9684-9690 (2021). doi:10.1021/acs.jpclett.1c02911.
2021
de Wergifosse, Marc ; Grimme, Stefan. Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties. In: The Journal of Physical Chemistry A, Vol. 125, no.18, p. 3841-3851 (2021). doi:10.1021/acs.jpca.1c02362.
2021
Lescos, Laurie ; Beaujean, Pierre ; Tonnelé, Claire ; Aurel, Philippe ; Blanchard-Desce, Mireille ; Rodriguez, Vincent ; de Wergifosse, Marc ; Champagne, Benoît ; Muccioli, Luca ; Castet, Frédéric. Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water. In: Physical Chemistry Chemical Physics, Vol. 23, no.41, p. 23643-23654 (2021). doi:10.1039/d1cp03741b (Soumis).
2021
de Wergifosse, Marc. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. In: The Journal of Chemical Physics, Vol. 155, no.8 (2021). doi:10.1063/5.0055522 (Soumis).
2020
de Wergifosse, Marc ; Grimme, Stefan. A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties. In: Journal of Chemical Theory and Computation, Vol. 16, no.12, p. 7709-7720 (2020). doi:10.1021/acs.jctc.0c00990.
2020
Seibert, Jakob ; Champagne, Benoît ; Grimme, Stefan ; de Wergifosse, Marc. Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A. In: The Journal of Physical Chemistry B, Vol. 124, no.13, p. 2568-2578 (2020). doi:10.1021/acs.jpcb.0c00643.
2020
de Wergifosse, Marc ; Seibert, Jakob ; Grimme, Stefan. Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation. In: The Journal of Chemical Physics, Vol. 153, no.8, p. - (2020). doi:10.1063/5.0020543.
2019
de Wergifosse, Marc ; Bannwarth, Christoph ; Grimme, Stefan. A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals. In: The Journal of Physical Chemistry A, Vol. 123, no.27, p. 5815-5825 (2019). doi:10.1021/acs.jpca.9b03176.
2019
de Wergifosse, Marc ; Seibert, Jakob ; Champagne, Benoît ; Grimme, Stefan. Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin- Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study. In: The Journal of Physical Chemistry A, Vol. 123, no.45, p. 9828-9839 (2019). doi:10.1021/acs.jpca.9b08474.
2019
de Wergifosse, Marc ; Grimme, Stefan. Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra. In: The Journal of Chemical Physics, Vol. 150, no.9, p. - (2019). doi:10.1063/1.5080199.
2018
de Wergifosse, Marc ; Grimme, Stefan. Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability. In: The Journal of Chemical Physics, Vol. 149, no.2, p. - (2018). doi:10.1063/1.5037665.
2018
de Wergifosse, Marc ; Botek, Edith ; De Meulenaere, Evelien ; Clays, Koen ; Champagne, Benoît. ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins. In: The Journal of Physical Chemistry B, Vol. 122, no.19, p. 4993-5005 (2018). doi:10.1021/acs.jpcb.8b01430 (Soumis).
2018
Matsui, Hiroshi ; Yamane, Masaki ; Tonami, Takayoshi ; Nakano, Masayoshi ; de Wergifosse, Marc ; Seidler, Tomasz ; Champagne, Benoît. Theoretical Study on Third-Order Nonlinear Optical Property of One-Dimensional Cyclic Thiazyl Radical Aggregates: Intermolecular Distance, Open-Shell Nature, and Spin State Dependences. In: The Journal of Physical Chemistry C, Vol. 122, no.12, p. 6779-6785 (2018). doi:10.1021/acs.jpcc.7b11319.
2017
Champagne, Benoît ; Beaujean, Pierre ; de Wergifosse, Marc ; Cardenuto, Marcelo Hidalgo ; Liégeois, Vincent ; Castet, Frédéric. Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules. In: Springer Science Reviews, Vol. -, no.-, p. 117-138 (2017). doi:10.1007/978-981-10-5651-2_6.
2017
de Wergifosse, Marc ; Elles, Christopher G. ; Krylov, Anna I.. Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene. In: The Journal of Chemical Physics, Vol. 146, no.17, p. - (2017). doi:10.1063/1.4982045.
2017
de Wergifosse, Marc ; Houk, Amanda L. ; Krylov, Anna I. ; Elles, Christopher G.. Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment. In: The Journal of Chemical Physics, Vol. 146, no.14, p. - (2017). doi:10.1063/1.4979651.
2016
de Wergifosse, Marc. Approximate Spin-Projected Density-Based Romberg Differentiation Procedure to Evaluate the Second-Hyperpolarizability of p‑Quinodimethane and Twisted Ethylene and Their Diradical Character Dependence. In: The Journal of Physical Chemistry A, Vol. 120, no.17, p. 2727-2736 (2016). doi:10.1021/acs.jpca.6b02076.
2016
de Wergifosse, Marc. Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives. In: Physical Chemistry Chemical Physics, Vol. 18, no.-, p. - (2016).
2015
de Wergifosse, Marc ; Castet, Frédéric ; Champagne, Benoît. Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics. In: The Journal of Chemical Physics, Vol. 142, no.19 (2015). doi:10.1063/1.4920977 (Soumis).
2015
de Wergifosse, Marc. Prediction of First Hyperpolarizability of Fluorescent Proteins. In: AIP Conference Proceedings, Vol. -, no.-, p. - (2015). doi:10.1063/1.4906733.
2014
de Wergifosse, Marc ; Liégeois, Vincent ; Champagne, Benoît. Evaluation of the molecular static and dynamic first hyperpolarizabilities. In: International Journal of Quantum Chemistry, Vol. 114, no.14, p. 900-910 (2014). doi:10.1002/qua.24685.
2014
de Wergifosse, Marc ; de Ruyck, Jérôme ; Champagne, Benoît. How the Second-Order Nonlinear Optical Response of the Collagen Triple Helix Appears: A Theoretical Investigation. In: The Journal of Physical Chemistry C, Vol. 118, no.16, p. 8595-8602 (2014). doi:10.1021/jp501602a.
2013
de Wergifosse, Marc ; Wautelet, Frédéric ; Champagne, Benoît ; Kishi, Ryohei ; Fukuda, Kotaro ; Matsui, Hiroshi ; Nakano, Masayoshi. Challenging Compounds for Calculating Hyperpolarizabilities: p‑Quinodimethane Derivatives. In: The Journal of Physical Chemistry A, Vol. 117, no.22, p. 4709-4715 (2013). doi:10.1021/jp403163z.
2013
De Meulenaere, Evelien ; Nguyen Bich, Ngan ; de Wergifosse, Marc ; Van Hecke, Kristof ; Van Meervelt, Luc ; Vanderleyden, Jozef ; Champagne, Benoît ; Clays, Koen. Improving the Second-Order Nonlinear Optical Response of Fluorescent Proteins: The Symmetry Argument. In: Journal of the American Chemical Society, Vol. 135, no.10, p. 4061-4069 (2013). doi:10.1021/ja400098b.
2010
de Wergifosse, Marc. Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems. In: International Journal of Nonlinear Optical Physics, Vol. 134, no.-, p. 7 (2011). doi:10.1063/1.3549814.
2010
de Wergifosse, Marc. Theoretical Assessment of New Molecules for Second-Order Nonlinear Optics. In: International Journal of Quantum Chemistry, Vol. 111, no.-, p. 7-8 (2011). doi:10.1002/qua.22757.
2009
de Meulenaere, Evelien ; Asselberghs, Inge ; de Wergifosse, Marc ; Botek, Edith ; Spaepen, Stijn ; Champagne, Benoît ; Vanderleyden, Jos ; Clays, Koen. Second-order nonlinear optical properties of fluorescent proteins for second-harmonic imaging. In: Journal of Materials Chemistry, Vol. 19, no. 40, p. 7514-7519 (2009). doi:10.1039/b907789h.
2024
Crits, Robin. Dynamic structural effects and the impact of the solvent on the large two-photon absorption of trans-stilbene derivatives. CHITEL 2024 (Namur, du 30/06/2024 au 05/07/2024).
2017
Elles, Christopher ; Krylov, Anna ; de Wergifosse, Marc ; Houk, Amanda. TWO-PHOTON EXCITATION OF CONJUGATED MOLECULES IN SOLUTION: SPECTROSCOPY AND EXCITED-STATE DYNAMICS. 72nd International Symposium on Molecular Spectroscopy (Urbana, Illinois). doi:10.15278/isms.2017.wb10.
2014
de Wergifosse, Marc. Quantum chemical investigations of nonlinear optical compounds: from model to complex systems for second harmonic imaging microscopy, prom. : Champagne, Benoît, 29/04/2014.