Marc de Wergifosse

15PUBLICATIONS
13CO-AUTHORS
Radiation and matterStructure and dynamics of materialsTheoretical quantum chemistryNonlinear optics and spectroscopyMolecular and organic electronics
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Publications (15)

|Sep 17, 2026
Second Harmonic Generation of Spiropyran-Merocyanine Photoswitches: Insights From Hyper-Rayleigh Scattering and All-Atom Dynamic Structure Quantum Mechanical Calculations.

|Feb 22, 2026
Simplified Time-Dependent DFT for all-Atom Simulations of Second Harmonic Generation Responses: A Case Study on Photoswitchable Azobenzene Monolayers.

Matt Hugget, Angela Dellai, Philippe Aurel

|Dec 13, 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.

Marc de Wergifosse

|Aug 23, 2025
Evaluating the Performance of the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT) to Compute One- and Two-Photon Absorption.

Marilù G Maraldi, Marc de Wergifosse

|Apr 08, 2025
All-Atom Quantum Mechanical Methodologies for One- and Two-Photon Absorption of Realistic Systems.

Sarah Löffelsender, Marilù G Maraldi, Marc de Wergifosse

|Dec 17, 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).

Marc de Wergifosse

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Frequent Collaborators

8 joint publications

Stefan Grimme

4 joint publications

Benoît Champagne

3 joint publications

Frédéric Castet

3 joint publications

Marilù G Maraldi