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Название: Computational Thermochemistry: Prediction and Estimatoin of Molecular Thermodynamics
Авторы: Irikura K.K., Frurip D.J.
Computational Thermochemistry is the first book to cover this topic, and it combines accessible introductory material with state-of-the-art advances. The volume includes chapters on reaction rates for gas-phase reactions, solvation models, and phase-change enthalpies. The techniques span empirical estimation through the highest-level ab initio methods, and the appendices provide valuable information on current databases and software, along with a glossary and numerous worked examples.