Prediction and Calculation of Crystal Structures

Methods and Applications

Sule Atahan-Evrenk, Alan Aspuru-Guzik (Herausgeber)

Buch | Softcover

VIII, 294 Seiten

2016 | Softcover reprint of the original 1st ed. 2014
Springer International Publishing (Verlag)
978-3-319-34343-3 (ISBN)

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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

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.

Erscheinungsdatum	15.09.2016
Reihe/Serie	Topics in Current Chemistry
Zusatzinfo	VIII, 294 p. 109 illus., 69 illus. in color.
Verlagsort	Cham
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Chemie ► Analytische Chemie
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
Schlagworte	Chemistry and Materials Science • Spectroscopy/Spectrometry • Spectrum analysis, spectrochemistry, mass spectrom
ISBN-10	3-319-34343-2 / 3319343432
ISBN-13	978-3-319-34343-3 / 9783319343433
Zustand	Neuware