Zobrazeno 1 - 10
of 77
pro vyhledávání: '"Sergei F. Vyboishchikov"'
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_________::89281dc897585a54256153c3103acda8
https://doi.org/10.1016/b978-0-32-390259-5.00021-4
https://doi.org/10.1016/b978-0-32-390259-5.00021-4
Autor:
Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Anton Dmitrienko, Georgii I. Nikonov
Publikováno v:
Chemistry – A European Journal. 28
Autor:
Aliona G. Baradzenka, Sergei F. Vyboishchikov, Melanie Pilkington, Anton Dmitrienko, Georgii I. Nikonov
Publikováno v:
Chemistry – A European Journal. 28
Publikováno v:
Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, 2021, vol. 61, p. 4544-4553
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Journal of Chemical Information and Modeling, 2021, vol. 61, p. 4544-4553
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
We describe a simple and accurate method, ESE-PM7, for calculating solvation free energies ΔGsolv° in aqueous and nonaqueous solutions. The method is based on a noniterative COSMO algorithm. Molecular geometries and atomic charges calculated using
Autor:
Melanie Pilkington, Georgii I. Nikonov, Bulat Gabidullin, Aishabibi Kassymbek, Sergei F. Vyboishchikov, Denis Spasyuk
Publikováno v:
Angewandte Chemie International Edition. 58:18102-18107
In situ oxidation of the GaI compound NacNacGa by either N2 O or pyridine oxide results in the generation of a labile monomeric oxide, NacNacGa(O), which can easily cleave the C-H bonds of aliphatic and aromatic substrates featuring good donor sites.
Publikováno v:
Journal of Computational Chemistry. 40:875-884
We propose an atomic charge partitioning scheme, iterative adjusted charge partitioning (I-ACP), belonging to the stockholder family and based on partitioning of the valence molecular electron density. The method uses a Slater-type weighting factor c
Publikováno v:
Physical Chemistry Chemical Physics. 21:18706-18713
A simple, non-iterative method to estimate hydration free energies of neutral molecules, ESE, is developed. It requires only atomic charges computed for isolated species. To obtain the solvation free energy, the COSMO electrostatic term is supplement
Publikováno v:
Journal of computational chemistryREFERENCES. 42(17)
We propose an efficient and accurate non-iterative method, dubbed uESE, for calculating solvation free energies. Apart from a COSMO-like electrostatic term, the model takes into account non-electrostatic contributions, which depend on atomic surfaces
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(26)
We present an efficient method with adjustable parameters for calculating the hydration free energy of molecules and ions using the gas-phase geometry and atomic charges. In most cases, the method yields accurate results, with a mean absolute error f