© 2012

Practical Aspects of Computational Chemistry II

An Overview of the Last Two Decades and Current Trends

  • Jerzy Leszczynski
  • Manoj K. Shukla

Table of contents

  1. Front Matter
    Pages i-xii
  2. M. V. Basilevsky, A. V. Odinokov, N. Kh. Petrov
    Pages 19-48
  3. Hisashi Okumura, Satoru G. Itoh, Yuko Okamoto
    Pages 69-101
  4. Stephan Irle, Alister J. Page, Biswajit Saha, Ying Wang, K. R. S. Chandrakumar, Yoshio Nishimoto et al.
    Pages 103-172
  5. Takashi Yumura, Miklos Kertesz
    Pages 173-208
  6. Jingsong Huang, Jacek Jakowski, Ariana Beste, Jarod Younker, Alvaro Vazquez-Mayagoitia, Eduardo Cruz-Silva et al.
    Pages 209-278
  7. Liudmyla N. Ognichenko, Victor E. Kuz’min, Leonid Gorb, Eugene N. Muratov, Anatoly G. Artemenko, Nikolay A. Kovdienko et al.
    Pages 279-334
  8. Leonid Gorb, Frances C. Hill, Yana Kholod, Eugeniy N. Muratov, Victor E. Kuz’min, Jerzy Leszczynski
    Pages 335-359
  9. Devashis Majumdar, Szczepan Roszak, Jerzy Leszczynski
    Pages 435-470
  10. B. Ramu Ramachandran, Lawrence M. Pratt
    Pages 471-510
  11. Jiande Gu, Jing Wang, Jerzy Leszczynski
    Pages 511-536
  12. Back Matter
    Pages 537-541

About this book


Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the -bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. This volume is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.


Ab initio DFT Molecular mechanics Quantum chemistry Quantum mechanics grand canonical ensemble molecular dynamics

Editors and affiliations

  • Jerzy Leszczynski
    • 1
  • Manoj K. Shukla
    • 2
  1. 1.Jackson State UniversityJacksonUSA
  2. 2.Dept. ChemistryJackson State UniversityJacksonUSA

Bibliographic information

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