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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 Computational Chemistry: From the Hydrogen Molecule to Nanostructures
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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: Principles, History, and Current Status
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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 Nonrelativistic Quantum Chemistry Calculations
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    Chapter 18 Photoactive Semiconducting Oxides for Energy and Environment: Experimental and Theoretical Insights
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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
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    Chapter 40 The Response of Extended Systems to Electrostatic Fields
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    Chapter 41 Adiabatic, Born-Oppenheimer, and Non-adiabatic Approaches
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    Chapter 42 Relativistic Methods in Computational Quantum Chemistry
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    Chapter 43 Time-Dependent Density Functional Theory: A Tool to Explore Excited States
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    Chapter 44 Solvent Effects on Molecular Electric Properties
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    Chapter 45 Molecular Aspects of Solvation Investigated Using Statistical Mechanics
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    Chapter 47 Two Photon Absorption in Biological Molecules
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    Chapter 48 Consequences of Electron Attachment to Modified Nucleosides Incorporated into DNA
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    Chapter 49 Molecular Dynamics Simulations of Large Systems in Electronic Excited States
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    Chapter 50 Computer Representation of Chemical Compounds
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    Chapter 51 Molecular Descriptors
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    Chapter 52 Application of Quantum Mechanics and Molecular Mechanics in Chemoinformatics
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    Chapter 53 Unsupervised Learning Methods and Similarity Analysis in Chemoinformatics
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    Chapter 54 Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures
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    Chapter 55 Ontologies in Chemoinformatics
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    Chapter 56 Chemoinformatics Methods for Studying Biomolecules
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    Chapter 57 Open Source Chemoinformatics Software including KNIME Analytics
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    Chapter 58 Prioritization of Chemicals Based on Chemoinformatic Analysis
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    Chapter 59 Predicting ADME Properties of Chemicals
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3 Wikipedia pages

Citations

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Title
Handbook of Computational Chemistry
Published by
Springer International Publishing, January 2017
DOI 10.1007/978-3-319-27282-5
ISBNs
978-3-31-927281-8, 978-3-31-927282-5, 978-3-31-928572-6
Editors

Jerzy Leszczynski, Anna Kaczmarek-Kedziera, Tomasz Puzyn, Manthos G. Papadopoulos, Heribert Reis, Manoj K. Shukla

X Demographics

X Demographics

The data shown below were collected from the profiles of 5 X users who shared this research output. Click here to find out more about how the information was compiled.
Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 320 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Norway 1 <1%
South Africa 1 <1%
Iran, Islamic Republic of 1 <1%
El Salvador 1 <1%
Argentina 1 <1%
Russia 1 <1%
Spain 1 <1%
Unknown 313 98%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 62 19%
Student > Master 58 18%
Researcher 35 11%
Student > Bachelor 32 10%
Student > Doctoral Student 18 6%
Other 39 12%
Unknown 76 24%
Readers by discipline Count As %
Chemistry 110 34%
Engineering 19 6%
Materials Science 18 6%
Physics and Astronomy 15 5%
Pharmacology, Toxicology and Pharmaceutical Science 13 4%
Other 58 18%
Unknown 87 27%