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The Journal of Physical Chemistry. A|June 15, 2019
A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large DiradicalsMarc de Wergifosse, Christoph Bannwarth, Stefan GrimmeThe Journal of Chemical Physics|May 24, 2015
Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear opticsMarc de Wergifosse, Frédéric Castet, Benoît ChampagneThe Journal of Physical Chemistry. A|October 6, 2022
Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional TheoryMarc de Wergifosse, Pierre Beaujean, Stefan GrimmeThe Journal of Chemical Physics|September 3, 2020
Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotationMarc de Wergifosse, Jakob Seibert, Stefan GrimmeChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 8, 2025
All-Atom Quantum Mechanical Methodologies for One- and Two-Photon Absorption of Realistic SystemsSarah Löffelsender, Marilù G Maraldi, Marc de WergifosseThe Journal of Physical Chemistry. B|March 10, 2020
Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin AJakob Seibert, Benoît Champagne, Stefan Grimme, et al.The Journal of Physical Chemistry. A|October 22, 2019
Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[<i>n</i>]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] StudyMarc de Wergifosse, Jakob Seibert, Benoît Champagne, et al.The Journal of Physical Chemistry Letters|September 30, 2021
All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent ProteinsPierre Beaujean, Benoît Champagne, Stefan Grimme, et al.Physical Chemistry Chemical Physics : PCCP|December 19, 2015
Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivativesMarc de Wergifosse, Benoît Champagne, Soichi Ito, et al.Journal of Molecular Modeling|May 25, 2026
Singlet fission tinkertoys based on N-heterocyclic carbenes: the role of stereoisomerismJoanna Stoycheva, Rumen Lyapchev, Alia Tadjer, et al.Pageof 3