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Cover Image, Volume 36, Issue 14
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23926
Subject(s) - cover (algebra) , reduction (mathematics) , solvation , citation , volume (thermodynamics) , adsorption , image (mathematics) , computer science , redox , chemistry , world wide web , mathematics , physics , artificial intelligence , thermodynamics , inorganic chemistry , engineering , organic chemistry , molecule , geometry , mechanical engineering
The cover illustrates reduction of nitroaromatic compounds on silica surface. On page 1029 (DOI: 10.1002/jcc.23878 ), Liudmyla K. Sviatenko, Olexandr Isayev, Leonid Gorb, Frances C. Hill, Danuta Leszczynska, and Jerzy Leszczynski describe the modeling of the reduction and oxidation properties of several high energy materials, considering a reaction in gas phase, in water, and adsorbed on a silica surface. It is found that adsorption and solvation drastically promotes redox transformation of nitroaromatic compounds.