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Prediction and Calculation of Crystal Structures

  • Fester Einband
  • 304 Seiten
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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The... Weiterlesen
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Beschreibung

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.

This series presents critical reviews of the present position and future trends in modern chemical research

Short and concise reports on chemistry, each written by the world renowned experts

Still valid and useful after 5 or 10 years

More information as well as the electronic version of the whole content available at: springerlink.com



Inhalt
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.

Produktinformationen

Titel: Prediction and Calculation of Crystal Structures
Untertitel: Methods and Applications
Editor:
EAN: 9783319057736
ISBN: 3319057731
Format: Fester Einband
Herausgeber: Springer International Publishing
Anzahl Seiten: 304
Gewicht: 623g
Größe: H241mm x B160mm x T22mm
Jahr: 2014
Untertitel: Englisch
Auflage: 2014