Practical Aspects of Computational Chemistry III

Chapter 1 The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations

Chapter 2 Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles

Chapter 3 Investigating Complex Surface Phenomena Using Density Functional Theory

Chapter 4 Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, Au n V with n = 1−20

Chapter 5 Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T 8 ,T 10 ,T 12 -POSS) Cages with Atomic and Ionic Lithium Species

Chapter 6 Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length

Chapter 7 Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset

Chapter 8 A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications

Chapter 9 A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures

Chapter 10 Advances in In Silico Research on Nerve Agents

Chapter 11 Valence Anions of DNA-Related Systems in the Gas Phase: Computational and Anion Photoelectron Spectroscopy Studies

Chapter 12 Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes