Computational materials science

Computational materials science

4.11 - 1251 ratings - Source

and hybrid-exchange functionals reduce these errors to 3-5 kcal/mol and 2-3%. This is close to the accuracy required for predictive simulations of thermochemical properties. ... V. R. Saunders, C. Roetti, M. Causa, N. M. Harrison , R. Orlando, C. M. Zicovich-Wilson, CRYSTAL98 Usera#39;s Manual, University of Torino, Torino, anbsp;...

Title:Computational materials science
Author:Charles Richard Arthur Catlow, Evgeniĭ Alekseevich Kotomin
Publisher: - 2003


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