Modern Computational Chemistry. A Practical Guide

  • ID: 4577498
  • Book
  • 350 Pages
  • John Wiley and Sons Ltd
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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.

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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

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Martin Korth is a Junior Professor for Computational Materials Science at Ulm University. He studied Chemistry at the University of Münster and did his PhD under the supervision of Stefan Grimme. After postdoc stays with Pavel Hobza at the Czech Academy of Sciences in computational biochemistry, with Mike Towler at the University of Cambridge in theoretical physics and with Walter Thiel at the MPI Mülheim, he moved to his current position at Ulm University. His research focuses on molecular materials for electrochemical energy storage and quantum mechanical (QM) approaches to virtual drug design. Korth contributed amongst others to the development of enhanced semi–empirical QM methods for biomolecular interactions. His expertise has been acknowledged with several research scholarships and grants. He maintains collaborations with theoretically and experimentally working researchers in Ulm, Münster, Bonn, Kopenhagen and Berkeley.

Tobias Schwabe became Junior Professor for Theoretical Chemistry at the University of Hamburg at the age of 31. He studied Chemistry at the University of Münster and did his PhD under the supervision of Stefan Grimme. The work was focused on the development and application of double hybrid density functional methods. The impact of this work was honoured with a Feodor–Lynen fellowship from the Alexander von Humboldt Foundation which enabled a postdoctoral stay at the Aarhus University with Ove Christiansen. There, Schwabe switched topics and contributed to the improvement of a multi–scalar polarizable embedding QM/MM approach for coupled cluster. In his work, he is now routinely applying computational chemistry methods ranging from classical MD simulations to local coupled cluster methods.

Lars Goerigk is an independent group leader at the School of Chemistry at The University of Melbourne. He did his PhD with Prof. Stefan Grimme in Münster in 2011, and then moved to Australia on a postdoctoral scholarship funded by the Germany Academy of Sciences "Leopoldina" to work in the group of Prof. Jeffrey R. Reimers at The University of Sydney. In April 2014, he relocated to The University of Melbourne. His position is funded with a Discovery Early Career Research Award (DECRA) from the Australian Research Council, Australia´s most–prestigious research–funding scheme for early–career researchers. Dr. Goerigk maintains collaborations at the local, national and international level with various experimental and theoretical research groups. His area of expertise is density functional theory (DFT) development, DFT applications to electronic ground– and excited–state related problems, the description of noncovalent interactions, and the computational treatment of biomolecular structures. His expertise has been acknowledged with several research scholarships, grants and prizes. Despite being an early–career researcher, his contributions have made a decisive impact with an average number of nearly 100 citations per published research article.
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