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Computational Chemistry And Chemical Engineering - Proceedings Of The Third Unam-cray Supercomputing Confrence
This book provides a wide-ranging and up-to-date description of state-of-the-art computational methodologies in chemistry and chemical engineering. It displays a representative mix of topics on the computation and modeling of chemical systems of all sizes, from the very small (atomic) to the very large (industrial). The book constitutes an excellent overview for graduate students as well as a critical update for researchers.
Electronic Processes at Solid Surfaces
The subject of surface physics has now grown to become an exciting interdisciplinary field of research with important practical applications.The purpose of this book is to provide a guided tour of some recent advances, key research issues and approaches in electronic processes at solid surfaces.Apart from a few structural studies, selected topics have been chosen to illustrate the dynamical response of the solid surface to external probes, with the main emphasis on electron transfer phenomena.
Comprehensive Coordination Chemistry II
Comprehensive Coordination Chemistry II (CCC II) is the sequel to what has become a classic in the field, Comprehensive Coordination Chemistry, published in 1987. CCC II builds on the first and surveys new developments authoritatively in over 200 newly comissioned chapters, with an emphasis on current trends in biology, materials science and other areas of contemporary scientific interest.
Computational Inorganic and Bioinorganic Chemistry
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 dat...
Organometallic Chemistry
Organometallic chemistry is an interdisciplinary science which continues to grow at a rapid pace. Although there is continued interest in synthetic and structural studies the last decade has seen a growing interest in the potential of organometallic chemistry to provide answers to problems in catalysis synthetic organic chemistry and also in the development of new materials. This Specialist Periodical Report aims to reflect these current interests reviewing progress in theoretical organometallic chemistry, main group chemistry, the lanthanides and all aspects of transition metal chemistry. Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major ...
Chemical Modelling
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed...
Synthesis, Properties, and Applications of Oxide Nanomaterials
Current oxide nanomaterials knowledge to draw from and build on Synthesis, Properties, and Applications of Oxide Nanomaterials summarizes the existing knowledge in oxide-based materials research. It gives researchers one comprehensive resource that consolidates general theoretical knowledge alongside practical applications. Organized by topic for easy access, this reference: * Covers the fundamental science, synthesis, characterization, physicochemical properties, and applications of oxide nanomaterials * Explains the fundamental aspects (quantum-mechanical and thermodynamic) that determine the behavior and growth mode of nanostructured oxides * Examines synthetic procedures using top-down a...
Metal-Ligand Interactions in Chemistry, Physics and Biology
Proceedings of the NATO Advanced Study Institute, held in Cetraro (CS) Italy, from 1-12 September 1998
