Prediction and calculation of crystal structures methods and applications - Atahan-Evrenk, Sule; Aspuru-Guzik, Alan (Cham Springer International Publishing, 2014)
Dispersion corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction -- General computational algorithms for ab initio crystal structure prediction for organic molecules -- Accurate and robust molecular crystal predictions using fragment-based electronic structure methods -- Prediction and theoretical characterization of organic semiconductor crystals for field-effect transistor applications -- Data mining approaches to high-throughput crystal structure and compound prediction -- Structure and stability prediction of compounds with evolutionary algorithms -- Crystal structure prediction and its application in Earth and Materials Sciences -- Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separation.
Keywords: Crystallization; Crystals -- Structure -- Computer simulation; Electronic books