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.
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
Electron Correlation Methods
DENSITY FUNCTIONAL THEORY FOR ELECTRONIC GROUND STATES
The 1st Hohenberg–Kohn Theorem
Kohn–Sham DFT and London Dispersion
WFT AND DFT FOR EXCITED STATES
PART II: Practical Considerations
Atomic–Orbital Basis Sets
Periodic QM Calculations
London Dispersion and Thermochemistry
Delta H und Delta G
Local and Global Minima
TS Search Techniques
Electronic Absorption Spectroscopy
IR and Raman
Wave Function Analysis
PART III: Applications
REVEALING A REACTION MECHANISM
SEARCHING THE CONFORMATIONAL SPACE
THEORETICAL SPECTROSCOPY APPLIED
MATERIAL SCIENCE APPLICATIONS
COMPUTATIONAL DRUG DESIGN
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.