Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review
Анализ гибридных потенциалов метода функционала электронной плотности. / Андреева, Т.А.
Процессы управления и устойчивость: Труды 44-й международной конференции аспирантов и студентов. ed. / Н. В. Смирнов; Т.Е. Смирнова. СПб : Издательство Санкт-Петербургского университета, 2013. p. 135-141.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review
}
TY - GEN
T1 - Анализ гибридных потенциалов метода функционала электронной плотности
AU - Андреева, Т.А.
N1 - Conference code: 44
PY - 2013
Y1 - 2013
N2 - A comparative study different types of building hybrid method DFT, such as B3LYP and M06, to find energetically favorable structures of molecules associates cyanobiphenyl CB5. The initial geometry of the complexes previously obtained using the semi-empirical quantum chemical method AM1. Calculations were made with the 6-31G using software packages HyperChem, Gaussian03 and Gaussian09 on High Performance Computing Complex on the Faculty of Applied Mathematics and Control Processes.
AB - A comparative study different types of building hybrid method DFT, such as B3LYP and M06, to find energetically favorable structures of molecules associates cyanobiphenyl CB5. The initial geometry of the complexes previously obtained using the semi-empirical quantum chemical method AM1. Calculations were made with the 6-31G using software packages HyperChem, Gaussian03 and Gaussian09 on High Performance Computing Complex on the Faculty of Applied Mathematics and Control Processes.
UR - https://www.elibrary.ru/item.asp?id=25040876
M3 - статья в сборнике материалов конференции
SN - 9785288054358
SP - 135
EP - 141
BT - Процессы управления и устойчивость
A2 - Смирнов, Н. В.
A2 - Смирнова, Т.Е.
PB - Издательство Санкт-Петербургского университета
CY - СПб
T2 - XLIV Международная научная конференция аспирантов и студентов "Процессы управления и устойчивость"
Y2 - 1 April 2013 through 4 April 2013
ER -
ID: 4642153