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The Journal of Physical Chemistry Letters|December 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 SystemsMarc de WergifosseThe Journal of Physical Chemistry. A|April 12, 2016
Approximate Spin-Projected Density-Based Romberg Differentiation Procedure to Evaluate the Second-Hyperpolarizability of p-Quinodimethane and Twisted Ethylene and Their Diradical Character DependenceMarc de WergifosseThe Journal of Physical Chemistry Letters|December 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 WergifosseThe Journal of Chemical Physics|March 10, 2019
Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectraMarc de Wergifosse, Stefan GrimmeThe Journal of Chemical Physics|May 28, 2024
The eXact integral simplified time-dependent density functional theory (XsTD-DFT)Marc de Wergifosse, Stefan GrimmeThe Journal of Chemical Physics|July 16, 2018
Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizabilityMarc de Wergifosse, Stefan GrimmeJournal of Chemical Theory and Computation|November 17, 2020
A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response PropertiesMarc de Wergifosse, Stefan GrimmeThe Journal of Chemical Physics|February 24, 2011
Electron correlation effects on the first hyperpolarizability of push-pull π-conjugated systemsMarc de Wergifosse, Benoît ChampagneThe Journal of Physical Chemistry. A|April 30, 2021
Perspective on Simplified Quantum Chemistry Methods for Excited States and Response PropertiesMarc de Wergifosse, Stefan GrimmeThe Journal of Physical Chemistry. A|August 23, 2025
Evaluating the Performance of the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT) to Compute One- and Two-Photon AbsorptionMarilù G Maraldi, Marc de WergifossePageof 3