Metastability of Copper(II) Organic Compounds: Molecular Dynamics Simulation | Sciact - CRIS-система Института катализа

Metastability of Copper(II) Organic Compounds: Molecular Dynamics Simulation Научная публикация

Журнал

Doklady Physical Chemistry
ISSN: 0012-5016 , E-ISSN: 1608-3121

Вых. Данные

Год: 2012, Том: 446, Номер: 1, Страницы: 145-148 Страниц : 4 DOI: 10.1134/S0012501612090023

Ключевые слова

Molecular Dynamic Simulation; Natural Bond Orbital; Density Functional Theory Method; Molecular Dynamic Method

Авторы

Zubanova E.M. ¹ , Golubeva E.N. ¹ , Zhidomirov G.M. ^1,2

Организации

1	Moscow State University, Moscow, 119991 Russia
2	Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, pr. Akademika Lavrent’eva 5, Novosibirsk, 630090 Russia

In this work, we performed Born–Oppenheimer ab initio molecular dynamics simulations . In the Born–Oppenheimer scheme, the potential energy required for finding the forces that act on atoms at each point of the system evolution is not specified parametrically but is calculated by quantumchemical methods, in our case, by the DFT method. The CuClCH3 and [(CH3)4N]+[CuCl2CH3]– compounds, the simplest neutral copper complexes containing chlorine atoms and alkyl fragments in the coordination sphere, were selected as systems modeling the experimentally synthesized copper(II) complexes with alkyl ligands.

Zubanova E.M. , Golubeva E.N. , Zhidomirov G.M.
Metastability of Copper(II) Organic Compounds: Molecular Dynamics Simulation
Doklady Physical Chemistry. 2012. V.446. N1. P.145-148. DOI: 10.1134/S0012501612090023 WOS Scopus РИНЦ CAPlusCA OpenAlex

Зубанова Е. , Голубева Е.Н. , Жидомиров Г.М.
Метастабильность органических соединений меди(II). Моделирование методом молекулярной динамики
Доклады Академии наук. 2012. Т.446. №2. С.175-178. РИНЦ

Поступила в редакцию:	20 апр. 2012 г.
Опубликована в печати:	1 сент. 2012 г.
Опубликована online:	7 окт. 2012 г.

Web of science:	WOS:000309673700002
Scopus:	2-s2.0-84867169420
РИНЦ:	20490869
Chemical Abstracts:	2012:1460631
Chemical Abstracts (print):	158:131854
OpenAlex:	W1988994975

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