| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 917 | 2021 |
| Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems M de Wergifosse, B Champagne The Journal of chemical physics 134 (7), 2011 | 212 | 2011 |
| Improving the second-order nonlinear optical response of fluorescent proteins: the symmetry argument E De Meulenaere, N Nguyen Bich, M de Wergifosse, K Van Hecke, ... Journal of the American Chemical Society 135 (10), 4061-4069, 2013 | 63 | 2013 |
| Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability M de Wergifosse, S Grimme The Journal of chemical physics 149 (2), 2018 | 61 | 2018 |
| Evaluation of the molecular static and dynamic first hyperpolarizabilities M de Wergifosse, V Liégeois, B Champagne International Journal of Quantum Chemistry, 2014 | 61 | 2014 |
| Second-order nonlinear optical properties of fluorescent proteins for second-harmonic imaging E De Meulenaere, I Asselberghs, M de Wergifosse, E Botek, S Spaepen, ... Journal of Materials Chemistry 19 (40), 7514-7519, 2009 | 51 | 2009 |
| Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment M de Wergifosse, AL Houk, AI Krylov, CG Elles The Journal of Chemical Physics 146 (14), 144305, 2017 | 41 | 2017 |
| How the second-order nonlinear optical response of the collagen triple helix appears: a theoretical investigation M de Wergifosse, J de Ruyck, B Champagne The Journal of Physical Chemistry C 118 (16), 8595-8602, 2014 | 41 | 2014 |
| Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra M de Wergifosse, S Grimme The Journal of Chemical Physics 150 (9), 2019 | 36 | 2019 |
| Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation M de Wergifosse, J Seibert, S Grimme The Journal of Chemical Physics 153 (8), 2020 | 33 | 2020 |
| Challenging Compounds for Calculating Hyperpolarizabilities: p-Quinodimethane Derivatives M de Wergifosse, F Wautelet, B Champagne, R Kishi, K Fukuda, H Matsui, ... The Journal of Physical Chemistry A 117 (22), 4709-4715, 2013 | 32 | 2013 |
| A Simplified Spin-Flip Time-Dependent Density Functional Theory (SF-sTD-DFT) Approach for the Electronic Excitation Spectra of Very Large Diradicals M de Wergifosse, C Bannwarth, S Grimme The Journal of Physical Chemistry A 123 (27), 5815-5825, 2019 | 30* | 2019 |
| Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules B Champagne, P Beaujean, M de Wergifosse, MH Cardenuto, V Liégeois, ... Frontiers of Quantum Chemistry, 117-138, 2018 | 26 | 2018 |
| Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics M de Wergifosse, F Castet, B Champagne The Journal of Chemical Physics 142 (19), 2015 | 26 | 2015 |
| Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene M de Wergifosse, CG Elles, AI Krylov The Journal of Chemical Physics 146 (17), 2017 | 25 | 2017 |
| Perspective on simplified quantum chemistry methods for excited states and response properties M de Wergifosse, S Grimme The Journal of Physical Chemistry A 125 (18), 3841-3851, 2021 | 23 | 2021 |
| ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins M de Wergifosse, E Botek, E De Meulenaere, K Clays, B Champagne The Journal of Physical Chemistry B 122 (19), 4993-5005, 2018 | 20 | 2018 |
| Dynamic structural effects on the second-harmonic generation of tryptophane-rich peptides and gramicidin A J Seibert, B Champagne, S Grimme, M de Wergifosse The Journal of Physical Chemistry B 124 (13), 2568–2578, 2020 | 17 | 2020 |
| A unified strategy for the chemically intuitive interpretation of molecular optical response properties M de Wergifosse, S Grimme Journal of Chemical Theory and Computation 16 (12), 7709-7720, 2020 | 16 | 2020 |
| Nonlinear optical properties of mStrawberry and mCherry for second harmonic imaging E De Meulenaere, M de Wergifosse, E Botek, S Spaepen, B Champagne, ... Journal of Nonlinear Optical Physics & Materials 19 (01), 1-13, 2010 | 15 | 2010 |
Koen ClaysProf. Chemistry, KU Leuven; Adj. Prof. Physics, WSU, US; Jiangnan Dist. Prof., Tongji Un.; fEurAScE-mail megerősítve itt: fys.kuleuven.be