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Practical Aspects of Computational Chemistry III

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Cover of 'Practical Aspects of Computational Chemistry III'

Table of Contents

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    Book Overview
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    Chapter 1 The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations
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    Chapter 2 Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles
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    Chapter 3 Investigating Complex Surface Phenomena Using Density Functional Theory
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    Chapter 4 Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, Au n V with n = 1−20
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    Chapter 5 Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T 8 ,T 10 ,T 12 -POSS) Cages with Atomic and Ionic Lithium Species
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    Chapter 6 Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length
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    Chapter 7 Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset
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    Chapter 8 A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications
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    Chapter 9 A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures
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    Chapter 10 Advances in In Silico Research on Nerve Agents
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    Chapter 11 Valence Anions of DNA-Related Systems in the Gas Phase: Computational and Anion Photoelectron Spectroscopy Studies
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    Chapter 12 Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes
Attention for Chapter 4: Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, Au n V with n = 1−20
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Chapter title
Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, Au n V with n = 1−20
Chapter number 4
Book title
Practical Aspects of Computational Chemistry III
Published by
Springer, Boston, MA, January 2014
DOI 10.1007/978-1-4899-7445-7_4
Book ISBNs
978-1-4899-7444-0, 978-1-4899-7445-7
Authors

Pham Vu Nhat, Jerzy Leszczynski, Minh Tho Nguyen

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