Система будет остановлена для регулярного обслуживания. Пожалуйста, сохраните рабочие данные и выйдите из системы.
Browsing Chemistry by Author "O'Reilly, Robert J."
-
Akhmetova, Nuriya; Kaliyeva, Laura; O'Reilly, Robert J.
(Chemical Data Collections, 2016-11-01)
Abstract In this article, the performance of a wide range of conventional and double-hybrid DFT methods (in conjunction with Dunning basis sets of double-, triple- and quadruple-zeta quality), as well as a number of ...
-
Garifullina, Ainash; Mahboob, Abdulla; O'Reilly, Robert J.
(Chemical Data Collections, 2016-08-01)
Abstract We herein report a dataset of 28 homolytic C–Cl bond dissociation energies (BDEs) (to be known as the CCl28 dataset), obtained using the benchmark-quality W1w thermochemical protocol. This set contains chlorinated ...
-
Yertisbayeva, Aigerim; Salkenova, Zarina; Sembayeva, Aliya; O'Reilly, Robert J.
(Chemical Data Collections, 2017-08-01)
Abstract In this study, the thermodynamics and barrier heights associated with the fragmentation reactions of a set of fifteen 1,4,2-oxaselenazoles into isoselenocyanates (molecules with promising anticancer activity) and ...
-
Stambekova, Dana; O'Reilly, Robert J.
(Chemical Data Collections, 2017-08-01)
Abstract Although the relative energies of the various tautomers of cytosine and 5-chlorocytosine have been studied in detail, little is known about the relative energies of the N-chlorinated isomers of cytosine. N-chlorination ...
-
Kazakbayeva, Zhanna; Zhumagali, Shingis; Mahboob, Abdulla; O'Reilly, Robert J.
(Chemical Data Collections, 2016-05-01)
Abstract Knowledge of the energies required to induce homolytic cleavage of the C–Br bonds of brominated organic molecules, a process that affords carbon-centered radicals and Br•, is of fundamental importance. Although ...