Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Raúl Pérez-Soto"'
Autor:
Aleria Garcia-Roca, Raúl Pérez-Soto, Georgiana Stoica, Jordi Benet-Buchholz, Feliu Maseras, Arjan W. Kleij
Publikováno v:
Journal of the American Chemical Society. 145:6442-6452
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::950c8b864554a77937110258a16bc2a2
https://doi.org/10.1021/jacs.3c00188
https://doi.org/10.1021/jacs.3c00188
Autor:
Anabel M. Rodríguez, Jorge Pérez-Ruíz, Francisco Molina, Ana Poveda, Raúl Pérez-Soto, Feliu Maseras, M. Mar Díaz-Requejo, Pedro J. Pérez
Publikováno v:
Journal of the American Chemical Society. 144:10608-10614
The direct functionalization of Si−H bonds by the nitrene insertion methodology is described. A copper(I) complex bearing a trispyrazolylborate ligand catalyzes the transfer of a nitrene group from PhINTs to the Si−H bond of silanes, disilanes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::660f29b0f92ea41aec7d0a7aaabb9b1f
https://doi.org/10.1021/jacs.2c03739
https://doi.org/10.1021/jacs.2c03739
Autor:
Juan V. Alegre‐Requena, Shree Sowndarya S. V., Raúl Pérez‐Soto, Turki M. Alturaifi, Robert S. Paton
Publikováno v:
WIREs Computational Molecular Science.
AQME, Automated Quantum Mechanical Environments, is a free and open-source Python package for the rapid deployment of automated workflows using cheminformatics and quantum chemistry. AQME workflows integrate tasks performed across multiple computatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cc6f420678098a9a2a952e1213850d0
https://doi.org/10.1002/wcms.1663
https://doi.org/10.1002/wcms.1663
The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction
Publikováno v:
Organic Letters. 22:2873-2877
DFT calculations and microkinetic simulations are applied to the reproduction of previously reported experimental results on the evolution of product concentration versus time in the condensation reaction of n-butylamine and benzaldehyde. The mechani
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c5c40eae81da5160a7341621993bbd7
https://doi.org/10.1021/acs.orglett.0c00367
https://doi.org/10.1021/acs.orglett.0c00367
Publikováno v:
Molecular Systems Design & Engineering. 3:942-950
Porous materials based on organic cage molecules are an exciting alternative to porous framework materials. Their modular chemistry offers significant structure tunability while their solution processability facilitates their assembly in functional s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9e85d2d334bd737514690c24bcc0403
https://doi.org/10.1039/c8me00055g
https://doi.org/10.1039/c8me00055g
Publikováno v:
CrystEngComm. 19:6932-6935
Porous molecular crystals are rare. They can sometimes be obtained by crystallization from a specially selected solvent, in which case they may lose their porosity upon solvent removal. By using an example of a molecular belt that shares this phenome
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c01df80b22853ddbf12b07bda20b7696
https://doi.org/10.1039/c7ce01679d
https://doi.org/10.1039/c7ce01679d
Publikováno v:
Physical Chemistry Chemical Physics. 18:5019-5026
The ground electronic state potential energy surface of acryloyl chloride, CH2CHC(O)Cl, has been mapped using an automated transition state search procedure. A total of 174 minima, 527 TSs, and 20 different dissociation channels have been found. Amon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0e36d65b54f411fd3c027d6f5b21195
https://doi.org/10.1039/c5cp07759a
https://doi.org/10.1039/c5cp07759a