Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Gabriel Aires Urquiza-Carvalho"'
Autor:
James S.M. Anderson, Rodrigo Báez-Grez, Robert Balawender, Prasanta Bandyopadhyay, Yoshio Barrera, Carlos Cárdenas, Jyotirmoy Deb, Frank De Proft, Nidhi Deswal, Harkishan Dua, Jorge Garza, Paul Geerlings, Igor Barden Grillo, Wojciech Grochala, Aabid Hamid, Diego Inostroza, Savaş Kaya, Eugene S. Kryachko, Aleksey E. Kuznetsov, Bruno Landeros-Rivera, Juan Pablo Mojica-Sánchez, Samuel L.C. Moors, Roman F. Nalewajski, Sourav Pal, Debolina Paul, Ricardo Pino-Rios, Gerd Bruno Rocha, Ram Kinkar Roy, Jesús Sánchez-Márquez, Utpal Sarkar, Md. Motin Seikh, Thijs Stuyver, Paweł Szarek, William Tiznado, Gabriel Aires Urquiza-Carvalho, Ruben Van Lommel, Rubicelia Vargas, Margarita Viniegra, Alexander A. Voityuk, László von Szentpály, Sergei F. Vyboishchikov, Osvaldo Yañez
Publikováno v:
Chemical Reactivity ISBN: 9780323902595
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5418f9ce00984519f241640ebccc6ccd
https://doi.org/10.1016/b978-0-32-390259-5.00005-6
https://doi.org/10.1016/b978-0-32-390259-5.00005-6
Publikováno v:
Chemical Reactivity ISBN: 9780323902595
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8988f95ab6caa66a6552f6d9b5565802
https://doi.org/10.1016/b978-0-32-390259-5.00009-3
https://doi.org/10.1016/b978-0-32-390259-5.00009-3
Autor:
Gabriel Aires Urquiza-Carvalho, Gerd B. Rocha, José Fernando Ruggiero Bachega, Igor Barden Grillo
Publikováno v:
Journal of Chemical Information and Modeling. 60:578-591
In general, computational simulations of enzymatic catalysis processes are thermodynamic and structural surveys to complement experimental studies, requiring high level computational methods to match accurate energy values. In the present work, we pr
Publikováno v:
Scientific Reports
Scientific Reports, Vol 11, Iss 1, Pp 1-24 (2021)
Scientific Reports, Vol 11, Iss 1, Pp 1-24 (2021)
When handling metallic centers of higher coordination numbers, one is commonly deluded with the presumption that any assembled metal complex geometry (including a crystallographic one) is good enough as a starting structure for computational chemistr
Publikováno v:
Journal of Chemical Information and Modeling
Plenty of enzymes with structural data do not have their mechanism of catalysis elucidated. Reactivity descriptors, theoretical quantities generated from resolved electronic structure, provide a way to predict and rationalize chemical processes of su
Autor:
Gabriel Aires Urquiza-Carvalho, Elton José Ferreira Chaves, Igor Barden Grillo, Gerd B. Rocha
Publikováno v:
Journal of computational chemistryREFERENCES. 41(9)
Obtaining reactivity information from the molecular electronic structure of a chemical system is a computationally intensive process. As a way of probing reactivity information around that, there exist electron density response variables, such as the
Publikováno v:
Journal of computational chemistry. 39(24)
An algorithm for the efficient computation of Canterakis-Zernike moments of theoretically computed molecular electron densities and rotationally invariant Fingerprint indices derived from them is reported. The algorithm is suitable for any density ex
Publikováno v:
Journal of computational chemistry. 37(21)
In this work, we tested the PM6, PM6-DH+, PM6-D3, and PM7 enthalpies of formation in aqueous solution as scoring functions across 33 decoy sets to discriminate native structures or good models in a decoy set. In each set these semiempirical quantum c