Molecular Materials with Specific Interactions – Modeling and Design

  • W. Andrzej Sokalski

Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 4)

Table of contents

  1. Front Matter
    Pages I-IX
  2. Tomasz A. Wesołowski
    Pages 153-201
  3. Magdalena Gruziel, Piotr Kmieć, Joanna Trylska, Bogdan Lesyng
    Pages 203-223
  4. Renata A. Kwiecień, Andrzej Lewandowicz, Piotr Paneth
    Pages 341-363
  5. Łukasz Berlicki, Jolanta Grembecka, Edyta Dyguda-Kazimierowicz, PaweŁ Kafarski, W. Andrzej Sokalski
    Pages 365-398
  6. Hiroshi Nakano, Szarek PaweŁ, Kentaro Doi, Akitomo Tachibana
    Pages 399-432
  7. V. Renugopalakrishnan
    Pages 433-451
  8. Sławomir Filipek, Anna Modzelewska, Krystiana A. KrzyŚko
    Pages 453-467
  9. Hansong Cheng, Alan C. Cooper, Guido P. Pez, Milen K. Kostov, M. Todd Knippenberg, Pamela Piotrowski et al.
    Pages 469-485
  10. C. G. Zhou, L. C. Ning, J. P. Wu, S. J. Yao, Z. B. Pi, Y. S. Jiang et al.
    Pages 533-563
  11. Back Matter
    Pages 593-595

About this book


"Molecular Materials with Specific Interactions: Modeling and Design" has a very interdisciplinary character and is intended to provide basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

One of the first requirements to initiate the molecular modeling of molecular materials is an accurate and realistic description of the electronic structure, intermolecular interactions and chemical reactions at microscopic and macroscopic scale. Therefore the first four chapters contain an extensive introduction into the latest theories of intermolecular interactions, functional density techniques, microscopic and mezoscopic modeling techniques as well as first-principle molecular dynamics.

In the following chapters, techniques bridging microscopic and mezoscopic modeling scales are presented. The authors then illustrate various successful applications of molecular design of new materials, drugs, biocatalysts, etc. before presenting challenging topics in molecular materials design.

This book is an excellent source of information for professionals involved in research in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology. It will benefit graduates, as well as undergraduate students exposed to the above research areas.


Fulleren Nanotube bionanotechnology carbon nanotubes computational chemistry molecular materials design molecular modeling rational design

Editors and affiliations

  • W. Andrzej Sokalski
    • 1
  1. 1.Department of ChemistryWrocław University of TechnologyPoland

Bibliographic information