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Modern Computational Chemistry: A Practical Guide

Modern Computational Chemistry: A Practical Guide

Martin Korth, Tobias Schwabe, Lars Goerigk

ISBN: 978-3-527-34192-4

Dec 2020

350 pages

Select type: Paperback

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Description

Adopting a distinct practical approach, this is the first book to concentrate on the application of modern computational methods without assuming an advanced background in theoretical chemistry or mathematics.
This results in a comprehensive overview of the new and improved methods developed over the last decade in the area of computational chemistry. Following a brief theoretical introduction to these methods, special focus is placed on the application of specific methods for corresponding questions. This involves outlining the choice of the most suitable method for the calculation of transition states, solvent effects, and spectroscopic properties of several compound classes. Finally, applications in various fields including materials science and drug design are described using many practical examples. Links to and information about corresponding application software and data enable readers to use the latest methods. Consequently, this highly didactic book serves not only as a guide to applications but also allows an interpretation of the computational results.
All set to become the principal reference source for graduates and researchers in academia and industry who are applying or starting to apply computational methods as well as those who need to interpret or evaluate the results.
INTRODUCTION

PART I: Theoretical Basis

WAVE FUNCTION THEORY FOR ELECTRONIC GROUND STATES
The Time-Independent Schrödinger Equation
Approximations to the many-electron Wave Function
Linear Variation Principle
Hartree-Fock Theory
Semi-Empirical Methods
Electron Correlation Methods
Multi-Reference Methods

DENSITY FUNCTIONAL THEORY FOR ELECTRONIC GROUND STATES
The 1st Hohenberg-Kohn Theorem
Orbital-Free DFT
Kohn-Sham DFT
Jacob's Ladder
Kohn-Sham DFT and London Dispersion

WFT AND DFT FOR EXCITED STATES


PART II: Practical Considerations

GENERAL CONSIDERATIONS
QM Calculations
Basis Sets
Atomic-Orbital Basis Sets
BSSE
Periodic QM Calculations

MOLECULAR THERMOCHEMISTRY
Typical Reactions
Noncovalent Interactions
London Dispersion and Thermochemistry
Delta H und Delta G

GEOMETRY OPTIMISATIONS
Local and Global Minima
TS Search Techniques

THEORETICAL SPECTROSCOPY
Electronic Absorption Spectroscopy
Emission Spectroscopy
IR and Raman
NMR

SOLVENT EFFECTS
Explicit
Implicit
Mmixed Approaches

CHEMICAL CONCEPTS
Wave Function Analysis
Fukui Functions

PART III: Applications

REVEALING A REACTION MECHANISM
SEARCHING THE CONFORMATIONAL SPACE
THEORETICAL SPECTROSCOPY APPLIED
MATERIAL SCIENCE APPLICATIONS
SCREENING MATERIALS
BIOMOLECULAR INTERACTIONS
COMPUTATIONAL DRUG DESIGN
GENERAL RECOMMENDATIONS
SUMMARY