List of works - Marc de Wergifosse

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

scientific article published on 26 June 2019

A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties

scientific article published on 17 November 2020

Approximate Spin-Projected Density-Based Romberg Differentiation Procedure to Evaluate the Second-Hyperpolarizability of p-Quinodimethane and Twisted Ethylene and Their Diradical Character Dependence

scientific article

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

scientific article published on 05 November 2019

Challenging compounds for calculating hyperpolarizabilities: p-quinodimethane derivatives.

scientific article published on 28 May 2013

Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives

scientific article published on 17 December 2015

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

scientific article published on 23 March 2020

Dynamic Structural Eﬀects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

Electron correlation effects on the first hyperpolarizability of push-pull π-conjugated systems

scientific article published on 01 February 2011

Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics.

scientific article published in May 2015

Improving the second-order nonlinear optical response of fluorescent proteins: the symmetry argument

scientific article

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

scientific article published on 01 March 2019

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability

scientific article published on 01 July 2018

ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins

article

Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules

Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation

scientific article published on 01 August 2020

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

scientific article published on 28 August 2021

Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene.

scientific article published in May 2017

Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment.

scientific article

List of works by Marc de Wergifosse

A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals

A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties

Approximate Spin-Projected Density-Based Romberg Differentiation Procedure to Evaluate the Second-Hyperpolarizability of p-Quinodimethane and Twisted Ethylene and Their Diradical Character Dependence

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

Challenging compounds for calculating hyperpolarizabilities: p-quinodimethane derivatives.

Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives

Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

Dynamic Structural Eﬀects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A

Electron correlation effects on the first hyperpolarizability of push-pull π-conjugated systems

Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics.

Improving the second-order nonlinear optical response of fluorescent proteins: the symmetry argument

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra

Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability

ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins

Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules

Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene.

Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment.