Publications

Maraldi, M., & de Wergifosse, M. (2025). Evaluating the Performance of the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT) to Compute One- and Two-Photon Absorption. The Journal of Physical Chemistry A, 129(35), 8178-8203. https://doi.org/10.1021/acs.jpca.5c03189 (Original work published 2025)

Cavinato, L. M., Franceschini, M., Caputo, L., Charlier, J.-C., de Wergifosse, M., Bonifazi, D., & Costa, R. D. (2025). Chromaticity Control in Light‐Emitting Electrochemical Cells via Thermally Activated Emission in Assemblies of a BN‐Doped Pyrenyl Hydrocarbon. Advanced Functional Materials. Published. https://doi.org/10.1002/adfm.202506703 (Original work published 2025)

Löffelsender, S., Maraldi, M., & de Wergifosse, M. (2025). Cover Feature: All‐Atom Quantum Mechanical Methodologies for One‐ and Two‐Photon Absorption of Realistic Systems (ChemPhysChem 11/2025). ChemPhysChem : a European journal of chemical physics and physical chemistry.

de Wergifosse, M. (2025). Ultrafast Near-Edge X-ray Absorption Fine Structure Calculations with the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT) for Large Systems. Journal of Physical Chemistry Letters, 16, 13132-13138. https://doi.org/10.1021/acs.jpclett.5c03411 (Original work published 2025)

Löffelsender, S., Maraldi, M., & de Wergifosse, M. (2025). All‐Atom Quantum Mechanical Methodologies for One‐ and Two‐Photon Absorption of Realistic Systems. ChemPhysChem : a European journal of chemical physics and physical chemistry. Published. https://doi.org/10.1002/cphc.202401121 (Original work published 2025)

de Wergifosse, M., & Grimme, S. (2024). The eXact integral simplified time-dependent density functional theory (XsTD-DFT). Journal of Chemical Physics, 160(20). https://doi.org/10.1063/5.0206380 (Original work published 2024)

Löffelsender, S., Beaujean, P., & de Wergifosse, M. (2024). Simplified quantum chemistry methods to evaluate non-linear optical properties of large systems. Wiley Interdisciplinary Reviews. Computational Molecular Science, 14(1), e1695. (Original work published 2024)

de Wergifosse, M. (2024). Computing Excited States of Very Large Systems with Range-Separated Hybrid Functionals and the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT). Journal of Physical Chemistry Letters, 15, 12628-12635. https://doi.org/10.1021/acs.jpclett.4c03193 (Original work published 2024)

Löffelsender, S., Beaujean, P., & de Wergifosse, M. (2023). Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems. Wiley Interdisciplinary Reviews. Computational Molecular Science, 14(1 (2023)). https://doi.org/10.1002/wcms.1695 (Original work published 2023)

de Wergifosse, M., Beaujean, P., & Grimme, S. (2022). Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A, 126(41), 7534-7547. https://doi.org/10.1021/acs.jpca.2c02395 (Original work published 2022)

de Wergifosse, M., & et al. (2021). Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Journal of Chemical Physics, 155(8). https://doi.org/10.1063/5.0055522 (Original work published 2021)

de Wergifosse, M., & Grimme, S. (2021). Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties. The Journal of Physical Chemistry A, 125(18), 3841-3851. https://doi.org/10.1021/acs.jpca.1c02362 (Original work published 2021)

Lescos, L., Beaujean, P., Tonnelé, C., Aurel, P., Blanchard-Desce, M., Rodriguez, V., de Wergifosse, M., Champagne, B., Muccioli, L., & Castet, F. (2021). Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water. Physical Chemistry Chemical Physics, 23(41), 23643-23654. https://doi.org/10.1039/d1cp03741b (Original work published 2021)

Beaujean, P., Champagne, B., Grimme, S., & de Wergifosse, M. (2021). All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins. Journal of Physical Chemistry Letters, 12(39), 9684-9690. https://doi.org/10.1021/acs.jpclett.1c02911 (Original work published 2021)

de Wergifosse, M., Seibert, J., & Grimme, S. (2020). Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation. Journal of Chemical Physics, 153(8). https://doi.org/10.1063/5.0020543 (Original work published 2020)

Seibert, J., Champagne, B., Grimme, S., & de Wergifosse, M. (2020). Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A. The Journal of Physical Chemistry B, 124(13), 2568-2578. https://doi.org/10.1021/acs.jpcb.0c00643 (Original work published 2020)

de Wergifosse, M., & Grimme, S. (2020). A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties. Journal of Chemical Theory and Computation, 16(12), 7709-7720. https://doi.org/10.1021/acs.jctc.0c00990 (Original work published 2020)

de Wergifosse, M., & Grimme, S. (2019). Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra. Journal of Chemical Physics, 150(9). https://doi.org/10.1063/1.5080199 (Original work published 2019)

de Wergifosse, M., Bannwarth, C., & Grimme, S. (2019). A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals. The Journal of Physical Chemistry A, 123(27), 5815-5825. https://doi.org/10.1021/acs.jpca.9b03176 (Original work published 2019)

de Wergifosse, M., Seibert, J., Champagne, B., & Grimme, S. (2019). 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. The Journal of Physical Chemistry A, 123(45), 9828-9839. https://doi.org/10.1021/acs.jpca.9b08474 (Original work published 2019)