Publications

de Wergifosse, Marc.

Computing Excited States of Very Large Systems with Range-Separated Hybrid Functionals and the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT). In: The Journal of Physical Chemistry Letters, , no.15, p. 12628-12635 (2024). doi:10.1021/acs.jpclett.4c03193.

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.

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).

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.

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.

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.

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).

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).

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.

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.

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.

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.

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.

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.