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Handbook of Computational Chemistry

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Cover of 'Handbook of Computational Chemistry'

Table of Contents

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    Book Overview
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    Chapter 1 From Quantum Theory to Computational Chemistry. A Brief Account of Developments
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    Chapter 2 The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics
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    Chapter 3 Remarks on Wave Function Theory and Methods
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    Chapter 4 Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
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    Chapter 5 Introduction to Response Theory
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    Chapter 6 Intermolecular Interactions
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    Chapter 7 Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”
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    Chapter 8 Statistical Mechanics of Force-Induced Transitions of Biopolymers
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    Chapter 9 Molecular Mechanics: Method and Applications
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    Chapter 10 Molecular Structure and Vibrational Spectra
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    Chapter 11 Molecular Electric, Magnetic, and Optical Properties
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    Chapter 12 Weak Intermolecular Interactions: A Supermolecular Approach
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    Chapter 13 Chemical Reactions: Thermochemical Calculations
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    Chapter 14 Calculation of Excited States: Molecular Photophysics and Photochemistry on Display
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    Chapter 15 Solvent Effects in Quantum Chemistry
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    Chapter 16 Auxiliary Density Functional Theory: From Molecules to Nanostructures
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    Chapter 17 Guide to Programs for Non-relativistic Quantum Chemistry Calculations
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    Chapter 18 Functional Nanostructures and Nanocomposites – Numerical Modeling Approach and Experiment
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    Chapter 19 Structures and Stability of Fullerenes, Metallofullerenes, and Their Derivatives
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    Chapter 20 Structures and Electric Properties of Semiconductor clusters
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    Chapter 21 Structures, Energetics, and Spectroscopic Fingerprints of Water Clusters n = 2–24
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    Chapter 22 Fundamental Structural, Electronic, and Chemical Properties of Carbon Nanostructures: Graphene, Fullerenes, Carbon Nanotubes, and Their Derivatives
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    Chapter 23 Optical Properties of Quantum Dot Nano-composite Materials Studied by Solid-State Theory Calculations
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    Chapter 24 Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory
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    Chapter 25 Variation of the Surface to Bulk Contribution to Cluster Properties
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    Chapter 26 Theoretical Studies of Structural and Electronic Properties of Clusters
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    Chapter 27 Modeling of Nanostructures
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    Chapter 28 Quantum Cluster Theory for the Polarizable Continuum Model (PCM)
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    Chapter 29 Spin-Orbit Coupling in Enzymatic Reactions and the Role of Spin in Biochemistry
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    Chapter 30 Protein Modeling
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    Chapter 31 Applications of Computational Methods to Simulations of Proteins Dynamics
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    Chapter 32 Molecular Dynamics and Advanced Sampling Simulations of Nucleic Acids
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    Chapter 33 Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States
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    Chapter 34 Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment
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    Chapter 35 Computational Modeling of DNA and RNA Fragments
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    Chapter 36 Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach
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    Chapter 37 Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
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    Chapter 38 Quantitative Structure–Activity Relationships of Antimicrobial Compounds
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    Chapter 39 Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments
Overall attention for this book and its chapters
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5 X users
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2 Wikipedia pages

Citations

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Title
Handbook of Computational Chemistry
Published by
Springer Netherlands, January 2012
DOI 10.1007/978-94-007-0711-5
ISBNs
978-9-40-070710-8, 978-9-40-070711-5
Editors

Leszczynski, Jerzy

X Demographics

X Demographics

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Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 238 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Portugal 2 <1%
Colombia 1 <1%
France 1 <1%
Bulgaria 1 <1%
Brazil 1 <1%
India 1 <1%
Ukraine 1 <1%
Iran, Islamic Republic of 1 <1%
Mexico 1 <1%
Other 5 2%
Unknown 223 94%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 51 21%
Student > Master 40 17%
Researcher 34 14%
Student > Bachelor 23 10%
Student > Doctoral Student 13 5%
Other 29 12%
Unknown 48 20%
Readers by discipline Count As %
Chemistry 97 41%
Physics and Astronomy 22 9%
Materials Science 12 5%
Chemical Engineering 11 5%
Agricultural and Biological Sciences 9 4%
Other 32 13%
Unknown 55 23%