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ABOUT THE BOOK:-
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall`s engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.
:-REVIEW:- In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more effi- cient techniques through parallelization of the calculations and the advent of den- sity functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chem- ical systems with a total number of atoms well over 100 nowadays. As a result of this, interest in applications of computational quantum chemistry has considerably widened and opened up research opportu- nities in novel areas. In particular, applica- tions of "realistic" quantum chemical sys- tems have become possible and as such it is starting to become common practise in fields of, e.g., bioinorganic chemistry and biochemistry, to do experimental studies side-by-side with computational model- ing. This means that computational quan- tum chemistry does not operate in virtual worlds and settings anymore on small atomic systems, but can address major chemical problems. These combined experimental/computational studies gen- erally give a broader perspective of a chemical problem and look into it from different angles and perspectives than stand-alone experimental studies. Thus, the computational studies give important additional information alongside exper- iment and assist in the interpretation of the experimental data. Furthermore, with computational quantum chemistry short- lived catalytic intermediates and their reactivity patterns can be investigated, which coupled to experimental work can explain product distributions and reac- tion rates. In addition, the computationalwork can make predictions that encourage future experimental studies. This symbio- sis of experiment and theory has led to a large field of research, where theoreticians and experimentalists work together. As a result of that it is not uncommon any- more that PhD students and postdoctoral researchers do a combination of experi- ment and computation for a single mul- tidisciplinary project. However, although many experimentally based groups are starting to use computational chemistry methods, almost at a routine basis, nowa- days there are some serious caveats with the methods and techniques and often these computational studies cannot be done through "black-box"-procedures but require expert supervision. Although there is an increased popularity of computational quantum chemistry mainly through the use of computational quantum chemistry meth- ods by experimentalists, this does not mean these methods and techniques are routinely done with little or no prior knowledge of the theories and back- grounds. To highlight the difficulties in doing computational quantum chem- istry research on experimentally relevant chemical systems, McDouall has written a monograph on the chemical procedures and techniques behind the computational chemistry software packages and the many pitfalls the user should be aware of. The book, therefore, tries to address questions for beginners in doing computational chemistry research, including: 1. What does computational quantum chemistry offer? 2. Where do you start? 3. How do you select a theoretical model? 4. What useful output do I generate and how do I relate this to my experiment? The book is subdivided into five chap- ters covering the basics of computational quantum chemistry, electronic structure methods, computation of molecular prop- erties, molecular orbitals, spin densities and relativistic effects. These are the key methods and techniques necessary for computational quantum chemistry in col- laboration with experiment and a descrip- tion of the essential components of the output that can be linked to experiment. Each chapter has a logic set-up that first gives a layman`In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more effi- cient techniques through parallelization of the calculations and the advent of den- sity functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chem- ical systems with a total number of atoms well over 100 nowadays. As a result of this, interest in applications of computational quantum chemistry has considerably widened and opened up research opportu- nities in novel areas. In particular, applica- tions of "realistic" quantum chemical sys- tems have become possible and as such it is starting to become common practise in fields of, e.g., bioinorganic chemistry and biochemistry, to do experimental studies side-by-side with computational model- ing. This means that computational quan- tum chemistry does not operate in virtual worlds and settings anymore on small atomic systems, but can address major chemical problems. These combined experimental/computational studies gen- erally give a broader perspective of a chemical problem and look into it from different angles and perspectives than stand-alone experimental studies. Thus, the computational studies give important additional information alongside exper- iment and assist in the interpretation of the experimental data. Furthermore, with computational quantum chemistry short- lived catalytic intermediates and their reactivity patterns can be investigated, which coupled to experimental work can explain product distributions and reac- tion rates. In addition, the computationalwork can make predictions that encourage future experimental studies. This symbio- sis of experiment and theory has led to a large field of research, where theoreticians and experimentalists work together. As a result of that it is not uncommon any- more that PhD students and postdoctoral researchers do a combination of experi- ment and computation for a single mul- tidisciplinary project. However, although many experimentally based groups are starting to use computational chemistry methods, almost at a routine basis, nowa- days there are some serious caveats with the methods and techniques and often these computational studies cannot be done through "black-box"-procedures but require expert supervision. Although there is an increased popularity of computational quantum chemistry mainly through the use of computational quantum chemistry meth- ods by experimentalists, this does not mean these methods and techniques are routinely done with little or no prior knowledge of the theories and back- grounds. To highlight the difficulties in doing computational quantum chem- istry research on experimentally relevant chemical systems, McDouall has written a monograph on the chemical procedures and techniques behind the computational chemistry software packages and the many pitfalls the user should be aware of. The book, therefore, tries to address questions for beginners in doing computational chemistry research, including: 1. What does computational quantum chemistry offer? 2. Where do you start? 3. How do you select a theoretical model? 4. What useful output do I generate and how do I relate this to my experiment? The book is subdivided into five chap- ters covering the basics of computational quantum chemistry, electronic structure methods, computation of molecular prop- erties, molecular orbitals, spin densities and relativistic effects. These are the key methods and techniques necessary for computational quantum chemistry in col- laboration with experiment and a descrip- tion of the essential components of the output that can be linked to experiment. Each chapter has a logic set-up that first gives a layman`In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more effi- cient techniques through parallelization of the calculations and the advent of den- sity functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chem- ical systems with a total number of atoms well over 100 nowadays. As a result of this, interest in applications of computational quantum chemistry has considerably widened and opened up research opportu- nities in novel areas. In particular, applica- tions of "realistic" quantum chemical sys- tems have become possible and as such it is starting to become common practise in fields of, e.g., bioinorganic chemistry and biochemistry, to do experimental studies side-by-side with computational model- ing. This means that computational quan- tum chemistry does not operate in virtual worlds and settings anymore on small atomic systems, but can address major chemical problems. These combined experimental/computational studies gen- erally give a broader perspective of a chemical problem and look into it from different angles and perspectives than stand-alone experimental studies. Thus, the computational studies give important additional information alongside exper- iment and assist in the interpretation of the experimental data. Furthermore, with computational quantum chemistry short- lived catalytic intermediates and their reactivity patterns can be investigated, which coupled to experimental work can explain product distributions and reac- tion rates. In addition, the computationalwork can make predictions that encourage future experimental studies. This symbio- sis of experiment and theory has led to a large field of research, where theoreticians and experimentalists work together. As a result of that it is not uncommon any- more that PhD students and postdoctoral researchers do a combination of experi- ment and computation for a single mul- tidisciplinary project. However, although many experimentally based groups are starting to use computational chemistry methods, almost at a routine basis, nowa- days there are some serious caveats with the methods and techniques and often these computational studies cannot be done through "black-box"-procedures but require expert supervision. Although there is an increased popularity of computational quantum chemistry mainly through the use of computational quantum chemistry meth- ods by experimentalists, this does not mean these methods and techniques are routinely done with little or no prior knowledge of the theories...
:::About the Author:::
Walter Thiel studied chemistry at the University of Marburg (West Germany) from 1966 to 1971, where he subsequently obtained his doctorate with A. Schweig in 1973. After a post-doctoral stint at the University of Texas at Austin with M. J. S. Dewar (1973-1975), he obtained his habilitation from the University of Marburg in 1981. He was appointed Professor of Theoretical Chemistry at the University of Wuppertal (West Germany) in 1983 and Professor of Chemistry at the University of Zurich (Switzerland) in 1992. In 1987 he was a visiting professor at the University of California at Berkeley. Since 1999, he is a director at the Max Planck Institute for Coal Research in Mulheim an der Ruhr (Germany) and an honorary professor at the neighbouring University of Dusseldorf (Germany) since 2001.
ISBN - 9781849736084
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