Book 2014

Practical Aspects of Computational Chemistry III

Editors:

ISBN: 978-1-4899-7444-0 (Print) 978-1-4899-7445-7 (Online)

Table of contents (12 chapters)

  1. Front Matter

    Pages i-viii

  2. No Access

    Chapter

    Pages 1-44

    The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations

  3. No Access

    Chapter

    Pages 45-91

    Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles

  4. No Access

    Chapter

    Pages 93-106

    Investigating Complex Surface Phenomena Using Density Functional Theory

  5. No Access

    Chapter

    Pages 107-149

    Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1−20

  6. No Access

    Chapter

    Pages 151-165

    Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8,T10,T12-POSS) Cages with Atomic and Ionic Lithium Species

  7. No Access

    Chapter

    Pages 167-186

    Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length

  8. No Access

    Chapter

    Pages 187-230

    Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset

  9. No Access

    Chapter

    Pages 231-247

    A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications

  10. No Access

    Chapter

    Pages 249-282

    A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures

  11. No Access

    Chapter

    Pages 283-322

    Advances in In Silico Research on Nerve Agents

  12. No Access

    Chapter

    Pages 323-392

    Valence Anions of DNA-Related Systems in the Gas Phase: Computational and Anion Photoelectron Spectroscopy Studies

  13. No Access

    Chapter

    Pages 393-427

    Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes

  14. Back Matter

    Pages 429-436