Practical Aspects of Computational Chemistry

Methods, Concepts and Applications

  • Jerzy Leszczynski
  • Manoj K. Shukla

Table of contents

  1. Front Matter
    Pages i-xvii
  2. Roberto Flores-Moreno, J. V. Ortiz
    Pages 1-17
  3. Ibon Alkorta, José Elguero
    Pages 37-86
  4. M. F. Horstemeyer
    Pages 87-135
  5. R. A. Vogt, S. Rahman, C. E. Crespo-Hernández
    Pages 217-240
  6. Sławomir J. Grabowski, Jerzy Leszczynski
    Pages 255-275
  7. A. Michalkova, J. Leszczynski
    Pages 277-296
  8. William A. Lester Jr.
    Pages 315-325
  9. Żaneta Czyżnikowska, Robert Zaleśny, Manthos G. Papadopoulos
    Pages 387-397
  10. Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski
    Pages 399-413
  11. Jiande Gu, Jing Wang, Jerzy Leszczynski
    Pages 445-453
  12. Back Matter
    Pages 455-465

About this book


"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.


Monte-Carlo simulations Multi-scale modelling techniques adsorption algorithms base chirality computational chemistry electron energy organophosphorus compounds oxygen phase simulation stability transition metal

Editors and affiliations

  • Jerzy Leszczynski
    • 1
  • Manoj K. Shukla
    • 2
  1. 1.Dept. ChemistryJackson State UniversityJacksonU.S.A.
  2. 2.Dept. ChemistryJackson State UniversityJacksonU.S.A.

Bibliographic information