Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds

Autor: Sébastien Menant, Frédéric Guégan, Vincent Tognetti, Lynda Merzoud, Laurent Joubert, Henry Chermette, Christophe Morell

Publikováno v: Molecules, Vol 26, Iss 20, p 6218 (2021)

Electronic effects (inductive and mesomeric) are of fundamental importance to understand the reactivity and selectivity of a molecule. In this article, polarisation temperature is used as a principal index to describe how electronic effects propagate

Externí odkaz: https://doaj.org/article/9209f730009a465492ff0311739e5f87

Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation

Autor: Dalila Kamli, Douniazed Hannachi, Djamila Samsar, Henry Chermette

Publikováno v: New Journal of Chemistry. 47:1234-1246

The nature and the position of the substituents are important factors driving the NLO properties.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c03bbfecd3c3cedd00501109034223e5
https://doi.org/10.1039/d2nj03671a

Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complexDi-µ-benzoato-bis [benzoatodipyridinecobalt (II)]

Autor: Oussama Khaoua, Noura Benbellat, Samira Zeroual, Soumia Mouffouk, Stéphane Golhen, Abdelkrim Gouasmia, Henry Chermette, Hamada Haba

Publikováno v: Journal of Molecular Structure
Journal of Molecular Structure, 2023, 1273, pp.134331. ⟨10.1016/j.molstruc.2022.134331⟩

International audience; A binuclear cobalt(II) benzoate complex with pyridine as auxiliary ligands has been synthesized and identified by UV–Vis, IR spectroscopy, and TG-DTA analysis. The molecular structure of the complex was determined by single-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dceeac3fa87cd686afef5e0472b33201
https://univ-rennes.hal.science/hal-03903768

Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study

Autor: Djamel Taharchaouche, Nadjia Latelli, Hafida Merouani, Boussebbat Wahiba, Naima Mechehoud, Nadia Ouddai, Christophe Morell, Lynda Merzoud, Henry Chermette

DFT reactivity descriptors, the ultraviolet-visible spectra and hydrolysis mechanism of three cationic dyes (Malachite Green (MG), Brilliant Green (BG) and Ethyl Green (EG)) are performed with several exchange-correlation functional (global GGA, hybr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bf51673afd46df14a04b68442bf9c12
https://hal-cnrs.archives-ouvertes.fr/hal-03917879

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Autor: Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang

Publikováno v: Physical Chemistry Chemical Physics
Physical chemistry, chemical physics 24(47), 28700-28781 (2022). doi:10.1039/D2CP02827A
Physical chemistry chemical physics, 2022, Vol.24(47), pp.28700-28781 [Peer Reviewed Journal]
Teale, A M, Helgaker, T, Savin, A, Adamo, C, Aradi, B, Arbuznikov, A V, Ayers, P W, Baerends, E J, Barone, V, Calaminici, P, Cancès, E, Carter, E A, Chattaraj, P K, Chermette, H, Ciofini, I, Crawford, T D, De Proft, F, Dobson, J F, Draxl, C, Frauenheim, T, Fromager, E, Fuentealba, P, Gagliardi, L, Galli, G, Gao, J, Geerlings, P, Gidopoulos, N, Gill, P M W, Gori-Giorgi, P, Görling, A, Gould, T, Grimme, S, Gritsenko, O, Jensen, H J A, Johnson, E R, Jones, R O, Kaupp, M, Köster, A M, Kronik, L, Krylov, A I, Kvaal, S, Laestadius, A, Levy, M, Lewin, M, Liu, S, Loos, P F, Maitra, N T, Neese, F, Perdew, J P, Pernal, K, Pernot, P, Piecuch, P, Rebolini, E, Reining, L, Romaniello, P, Ruzsinszky, A, Salahub, D R, Scheffler, M, Schwerdtfeger, P, Staroverov, V N, Sun, J, Tellgren, E, Tozer, D J, Trickey, S B, Ullrich, C A, Vela, A, Vignale, G, Wesolowski, T A, Xu, X & Yang, W 2022, ' DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science ', Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28700-28781 . https://doi.org/10.1039/d2cp02827a
Physical Chemistry Chemical Physics, 2022, ⟨10.1039/D2CP02827A⟩

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::296d84e7ec2aabfb5c8e2a85f197cdb2
https://hdl.handle.net/21.11116/0000-000C-06E3-D21.11116/0000-000C-06E5-B