Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems

Autor: Elizabeth Brunk, Ivano Tavernelli, Stefano Vanni, Thomas J. Penfold, Giulia Palermo, Marilisa Neri, Marco Micciarelli, Andrey Laktionov, Julian Garrec, Manuel Doemer, Polydefkis Diamantis, Basile F. E. Curchod, F. Franco de Carvalho, Pablo Campomanes, Prashanth Athri, Negar Ashari, Ursula Rothlisberger

Publikováno v: CHIMIA, Vol 65, Iss 9 (2011)

The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these

Externí odkaz: https://doaj.org/article/6c7cc0f4b88349b09bdb66ce81ee3c41

Unlocking copper catalysis with nitro compounds: Synthesis of functionalized allylboranes from allylic nitroalkanes

Autor: Nicolas Fincias, Louis Clavier, Mansour Dole Kerim, Nicolas Casaretto, Julian Garrec, Stellios Arseniyadis, Laurent El Kaïm

A copper-catalyzed borylation of allylic nitroalkanes is reported. The method, which exploits the high versatility of the nitroalkane precursors, tolerates a variety of functional groups and allows a straightforward access to diversely substituted al

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::43b6ddecbc8905ff99178850d8c9cace
https://doi.org/10.26434/chemrxiv-2023-mztk4

Passerini–Smiles Reaction of α‐Ketophosphonates: Platform for Phospha‐Brook/Smiles Embedded Cascades

Autor: Cristina Cheibas, Nicolas Fincias, Nicolas Casaretto, Julian Garrec, Laurent El Kaïm

Publikováno v: Angewandte Chemie International Edition. 61

The Passerini-Smiles reactions of α-ketophosphonates with nitrophenols has been used as a platform to observe complex cascades involving multiple Smiles transfers coupled with phospha-Brook rearrangement. When using 4-nitrophenols a rare 1,3-Truce-S

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ba70ed453f3d3bb47c32378bd26d64f
https://doi.org/10.1002/anie.202116249

An updated empirical correlation formalism for laminar flame speeds: Application to a TRFE gasoline surrogate in highly diluted conditions

Autor: Boyang Xu, Pascal Diévart, Mickaël Matrat, Julian Garrec, Laurent Catoire

Publikováno v: Fuel. 324:124682

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::cf6a922620566b71155bdf48f03ca36f
https://doi.org/10.1016/j.fuel.2022.124682

Temperature and Pressure Dependent Rate Coefficients for the Reaction of Ketene with Hydroxyl Radical

Autor: Julian Garrec, André Nicolle, Laurent Catoire, Mickaël Matrat, Boyang Xu

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (13), pp.2483-2496. ⟨10.1021/acs.jpca.8b11273⟩

International audience; The reaction of ketene with hydroxyl radical is drawing growing attention, for it is found to constitute an important step during the combustion of hydrocarbon and oxygenated hydrocarbon fuels, e.g., acetylene, propyne, allene

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::408d8ffa855a4c2d19fb3a6bb6d45ef7
https://hal-ifp.archives-ouvertes.fr/hal-02409525