Over the past several decades there have been major advances in our
ability to computationally evaluate the electronic structure of
inorganic molecules, particularly transition metal systems. This
advancement is due to the Moore’s Law increase in computing
power as well as the impact of density functional theory (DFT) and
its implementation in commercial and freeware programs for quantum
chemical calculations. Improved pure and hybrid density functionals
are allowing DFT calculations with accuracy comparable to
high-level Hartree-Fock treatments, and the results of these
calculations can now be evaluated by experiment.
When calculations are correlated to, and supported by,
experimental data they can provide fundamental insight into
electronic structure and its contributions to physical properties
and chemical reactivity. This interplay continues to expand and
contributes to both improved value of experimental results and
improved accuracy of computational predictions.
The purpose of this EIC Book is to provide state-of-the-art
presentations of quantum mechanical and related methods and their
applications, written by many of the leaders in the field. Part 1
of this volume focuses on methods, their background and
implementation, and their use in describing bonding properties,
energies, transition states and spectroscopic features. Part 2
focuses on applications in bioinorganic chemistry and Part 3
discusses inorganic chemistry, where electronic structure
calculations have already had a major impact. This addition to the
EIC Book series is of significant value to both experimentalists
and theoreticians, and we anticipate that it will stimulate both
further development of the methodology and its applications in the
many interdisciplinary fields that comprise modern inorganic and
bioinorganic chemistry.
This volume is also available as part of Encyclopedia of
Inorganic Chemistry, 5 Volume Set.
This set combines all volumes published as EIC Books from 2007
to 2010, representing areas of key developments in the field of
inorganic chemistry published in the Encyclopedia of Inorganic
Chemistry. href=’http://eu.wiley.com/Wiley CDA/Wiley Title/product Cd-1119994284.html’>Find
out more.
关于作者
Robert A. Scott is Distinguished Research Professor of Chemistry and Biochemistry and Molecular Biology at the University of Georgia. Trained as an inorganic chemist, he currently conducts research in the areas of biophysics, spectroscopy, and molecular cell biology. He has published more than 150 articles in the general area of biological inorganic chemistry, served as editor or co-editor of several books, and is active in professional service, organizing many meetings and symposia, most recently acting as Chair of the 2007 Metals in Biology Gordon Research Conference. He currently serves as President of the Society of Biological Inorganic Chemistry. He has served as the bioinorganic subject editor of the Encyclopedia of Inorganic Chemistry since its inception.
R. Bruce King is Regents’ Professor Emeritus of Chemistry and a Professorial Fellow in the Center for Computational Chemistry at the University of Georgia. In recent years, after a 40-year career in synthetic inorganic and organometallic chemistry and related areas of molecular catalysis, he has increasingly become involved in various computational inorganic chemistry projects in collaboration with colleagues at the University of Georgia as well as universities in Romania and China. Dr. King has published more than 675 journal articles and edited or authored more than 20 books including more than 100 journal articles since 2000. He has won American Chemical Society Awards in Pure Chemistry (1971) and Inorganic Chemistry (1991). He has organized international conferences in the areas of inorganic chemistry, boron chemistry, mathematical chemistry, and the Periodic Table, all of which resulted in edited books. He was the American Regional Editor of the Journal of Organometallic Chemistry for 17 years (1981-1998) and served as Editor-in-Chief for the first two editions (1994 and 2005).
Edward I. Solomon is a Monroe E. Spaght Professor of Humanities and Sciences and SSRL Professor at Stanford University. His research interests are in physical-inorganic, bioinorganic and theoretical-inorganic chemistry. He has published over 530 articles and edited 8 books. Solomon is a member of the National Academy of Sciences, the American Academy of Arts and Sciences, and a Fellow of the AAAS. He has received the ACS Awards in Inorganic Chemistry, Distinguished Service in the Advancement of Inorganic Chemistry, and the Ira Remsen Award, the Centenary Medal of the Royal Society of Chemistry, the Wheland Medal from the University of Chicago, the Frontiers in Biological Chemistry Award from the MPI, Mülheim, the Chakravorty Award from the Chemical Research Society of India and the Bailar Medal from the University of Illinois. He has held numerous lectureships including the First Glen Seaborg Lecturership at UC Berkeley and has been an Invited Professor at the University of Paris, Orsay, La Plata University, Argentina, Tokyo Institute of Technology, and the TATA Institute in Bombay, India. He is an Associate Editor in Inorganic Chemistry and on 10 Editorial Advisory Boards.
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