Premium
Cover Image, Volume 115, Issue 5
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24864
Subject(s) - cover (algebra) , computer science , citation , quantum chemistry , volume (thermodynamics) , quantum chemical , information retrieval , image (mathematics) , chemistry , library science , physics , thermodynamics , artificial intelligence , organic chemistry , engineering , reaction mechanism , mechanical engineering , molecule , catalysis
The intrinsic reaction coordinate (IRC) approach proposed by Fukui in 1970 has been employed extensively in quantum chemical analysis and in the prediction of chemical reaction mechanisms. Satoshi Maeda, Yu Harabuchi, Yuriko Ono, Tetsuya Taketsugu, and Keiji Morokuma (DOI: 10.1002/qua.24757 ) review their own contributions to the IRC approach, i.e., calculation, bifurcation, and automated search of networks of the IRC. Combining these three topics, future perspectives are also discussed.