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Prediction and Calculation of Crystal Structures

Methods and Applications

  • Book
  • © 2014

Overview

Editors:
  1. Sule Atahan-Evrenk

    1. Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, USA

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

  2. Alan Aspuru-Guzik

    1. Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, USA

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

  • 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

Part of the book series: Topics in Current Chemistry (TOPCURRCHEM, volume 480)

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Table of contents (8 chapters)

  1. Front Matter

    Pages i-viii
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  2. Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction

    • Jan Gerit Brandenburg, Stefan Grimme
    Pages 1-23

  3. General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules

    • Constantinos C. Pantelides, Claire S. Adjiman, Andrei V. Kazantsev
    Pages 25-58

  4. Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods

    • Gregory J. O. Beran, Shuhao Wen, Kaushik Nanda, Yuanhang Huang, Yonaton Heit
    Pages 59-93

  5. Prediction and Theoretical Characterization of p-Type Organic Semiconductor Crystals for Field-Effect Transistor Applications

    • Åžule Atahan-Evrenk, Alán Aspuru-Guzik
    Pages 95-138

  6. Data Mining Approaches to High-Throughput Crystal Structure and Compound Prediction

    • Geoffroy Hautier
    Pages 139-179

  7. Structure and Stability Prediction of Compounds with Evolutionary Algorithms

    • Benjamin C. Revard, William W. Tipton, Richard G. Hennig
    Pages 181-222

  8. Crystal Structure Prediction and Its Application in Earth and Materials Sciences

    • Qiang Zhu, Artem R. Oganov, Xiang-Feng Zhou
    Pages 223-256

  9. Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separations

    • Christopher E. Wilmer, Randall Q. Snurr
    Pages 257-289

  10. Back Matter

    Pages 291-294
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About this book

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.

Editors and Affiliations

  • Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, USA

    Sule Atahan-Evrenk, Alan Aspuru-Guzik

Bibliographic Information

  • Book Title: Prediction and Calculation of Crystal Structures

  • Book Subtitle: Methods and Applications

  • Editors: Sule Atahan-Evrenk, Alan Aspuru-Guzik

  • Series Title: Topics in Current Chemistry

  • DOI: https://doi.org/10.1007/978-3-319-05774-3

  • Publisher: Springer Cham

  • eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)

  • Copyright Information: Springer International Publishing Switzerland 2014

  • Hardcover ISBN: 978-3-319-05773-6Published: 20 May 2014

  • Softcover ISBN: 978-3-319-34343-3Published: 03 September 2016

  • eBook ISBN: 978-3-319-05774-3Published: 06 May 2014

  • Series ISSN: 0340-1022

  • Series E-ISSN: 1436-5049

  • Edition Number: 1

  • Number of Pages: VIII, 294

  • Number of Illustrations: 40 b/w illustrations, 69 illustrations in colour

  • Topics: Spectroscopy/Spectrometry

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