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Practical Aspects of Computational Chemistry III

  • Book
  • © 2014

Overview

Editors:
  1. Jerzy Leszczynski

    1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, USA

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    You can also search for this editor in PubMed   Google Scholar

  2. Manoj K. Shukla

    1. Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, USA

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    You can also search for this editor in PubMed   Google Scholar

  • Third volume of selected contributions from annual computational chemistry conference

  • Defines key concepts required to grasp the basics

  • Features current themes in modern computational chemistry

  • Aimed at individuals in the physical sciences, biological sciences and materials science

  • Includes supplementary material: sn.pub/extras

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Table of contents (12 chapters)

  1. Front Matter

    Pages i-viii
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  2. The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations

    • Ph. Sonnet, D. Riedel
    Pages 1-44

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

    • Volodymyr Ivashchenko, Stan Veprek, Patrice Turchi, Jerzy Leszczynski
    Pages 45-91

  4. Investigating Complex Surface Phenomena Using Density Functional Theory

    • Raghani Pushpa
    Pages 93-106

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

    • Pham Vu Nhat, Jerzy Leszczynski, Minh Tho Nguyen
    Pages 107-149

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

    • Habib U. Rehman, Steven R. Gwaltney
    Pages 151-165

  7. Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length

    • Frank Hagelberg, Jianhua Wu, Anahita Ayasoufi, Jerzy Leszczynski
    Pages 167-186

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

    • Alexander Golbraikh, Denis Fourches, Alexander Sedykh, Eugene Muratov, Inta Liepina, Alexander Tropsha
    Pages 187-230

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

    • H. C. Georg, T. S. Fernandes, S. Canuto, N. Takenaka, Y. Kitamura, M. Nagaoka
    Pages 231-247

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

    • Nawa Raj Pradhan, Charles W. Downer, Billy E. Johnson
    Pages 249-282

  11. Advances in In Silico Research on Nerve Agents

    • Devashis Majumdar, Szczepan Roszak, Jing Wang, Tandabany C. Dinadayalane, Bakhtiyor Rasulev, Henry Pinto et al.
    Pages 283-322

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

    • Piotr Storoniak, Haopeng Wang, Yeon Jae Ko, Xiang Li, Sarah T. Stokes, Soren Eustis et al.
    Pages 323-392

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

    • Jing Wang, Jiande Gu, Jerzy Leszczynski
    Pages 393-427

  14. Back Matter

    Pages 429-436
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Keywords

About this book

Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical computational chemistry and physics. The title mirrors the name of the annual international conference “Conference on Current Trends on Computational Chemistry” (CCTCC) which has become a popular discussion ground for eminent Theoretical and Computational Chemists and has been honored by the presence of several Nobel Laureates. Practical Aspects of Computational Chemistry III is aimed at theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. The book is a valuable resource for undergraduate, graduate and PhD students as well as established researchers.

Editors and Affiliations

  • Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, USA

    Jerzy Leszczynski

  • Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, USA

    Manoj K. Shukla

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