Computer-Aided Studies of Reaction Mechanisms Review
Journal |
Russian Chemical Reviews
ISSN: 0036-021X , E-ISSN: 1468-4837 |
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Output data | Year: 1996, Volume: 65, Number: 2, Pages: 117-130 Pages count : 14 DOI: 10.1070/RC1996v065n02ABEH000202 | ||||
Tags | MINIMUM CHEMICAL DISTANCE; MATHEMATICAL-MODEL; ORGANIC-CHEMISTRY; ORGANOMETALLIC CHEMISTRY; IRREVERSIBLE STEPS; REACTION NETWORKS; REACTION PATHWAYS; GENERATION; CATALYSIS; PROGRAM | ||||
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Abstract:
The principal stages in a rational strategy for the investigation of reaction mechanisms are described, in which the key stage is the formulation of hypotheses at the initial stage of the study. Computer programs are examined in which hypotheses are formulated about the mechanisms of complex reactions with participation of the user. Empirical and formal-logical algorithms and programs as well as various aspects of their application are discussed. The programs are compared with those for computer-aided organic synthesis design, which are similar in their structures and algorithms. The bibliography includes 119 references.
Cite:
Zeigarnik A.V.
, Bruk L.G.
, Temkin O.N.
, Likholobov V.A.
, Maier L.I.
Computer-Aided Studies of Reaction Mechanisms
Russian Chemical Reviews. 1996. V.65. N2. P.117-130. DOI: 10.1070/RC1996v065n02ABEH000202 Scopus РИНЦ
Computer-Aided Studies of Reaction Mechanisms
Russian Chemical Reviews. 1996. V.65. N2. P.117-130. DOI: 10.1070/RC1996v065n02ABEH000202 Scopus РИНЦ
Original:
Зейгарник А.В.
, Брук Л.Г.
, Темкин О.Н.
, Лихолобов В.А.
, Майер Л.И.
Исследование механизмов реакций с использованием компьютерных программ
Успехи химии. 1996. Т.65. №2. С.125-139. WOS Scopus РИНЦ
Исследование механизмов реакций с использованием компьютерных программ
Успехи химии. 1996. Т.65. №2. С.125-139. WOS Scopus РИНЦ
Dates:
Submitted: | May 10, 1995 |
Published print: | Feb 28, 1996 |
Published online: | Oct 17, 2007 |
Identifiers:
Scopus | 2-s2.0-11744386805 |
Elibrary | 13244430 |
OpenAlex | W2080702631 |