The Challenge of D and F Electrons
| Author | : Dennis R. Salahub |
| Publisher | : Washington, D.C. : American Chemical Society |
| Total Pages | : 428 |
| Release | : 1989 |
| Genre | : Science |
| ISBN | : |
The Challenge Of D And F Electrons
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Density Functional Methods in Chemistry
| Author | : Jan K. Labanowski |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 444 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 1461231361 |
Predicting molecular structure and energy and explaining the nature of bonding are central goals in quantum chemistry. With this book, the editors assert that the density functional (DF) method satisfies these goals and has come into its own as an advanced method of computational chemistry. The wealth of applications presented in the book, ranging from solid state sys tems and polymers to organic and organo-metallic molecules, metallic clus ters, and biological complexes, prove that DF is becoming a widely used computational tool in chemistry. Progress in the methodology and its imple mentation documented by the contributions in this book demonstrate that DF calculations are both accurate and efficient. In fact, the results of DF calculations may pleasantly surprise many chem ists. Even the simplest approximation of DF, the local spin density method (LSD), yields molecular structures typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical constants. Therefore, it does not require semiempirical parameters and can be applied to any molecular system and to metallic phases. However, DF's greatest advantage is that it can be applied to much larger systems than those approachable by tradition al ab initio methods, especially when compared with correlated ab initio methods.
Computational Chemistry
| Author | : Jerzy Leszczynski |
| Publisher | : World Scientific |
| Total Pages | : 277 |
| Release | : 2001 |
| Genre | : Science |
| ISBN | : 9810246609 |
There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences. Recent developments in nanotechnology allow us to detect a layer of single atoms. Researchers are able not only to image but also to manipulate molecules and atoms. It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers. That is the aim of this volume ? it provides up-to-date reviews which cover representative areas of computational chemistry.In Chapter 1, Y Ishikawa and M J Vilkas provide a review of multireference Moller?Plesset (MR?MP) perturbation theory. Fifteen years ago Roberto Car of Princeton University and Michele Parrinello of Max Planck Institute introduced a method that revolutionized electronic structure calculations for molecules, liquids and solids. Ursula Rothlisberger, a former member of Parrinello's group, reviews the formation of the method in its most common implementations in Chapter 2. In the third chapter, Isaac B Bersuker describes the general theory of the combined quantum mechanics?molecular mechanics (QM/MM) approach. In Chapter 4, Marcel Allavena and David White present a review of applications of computational chemistry to proton transfer, the primary process for acid-base chemistry on zeolites. Chapter 5 is a review by S Roszak and J Leszczynski of recent data on the clusters formed from the charged ion and weakly interacting ligands. The last chapter, contributed by Carlos R Handy, is devoted to recent developments in the incorporation of continuous wavelet transform analysis into quantum operator theory.
Electronic Structure and Properties of Transition Metal Compounds
| Author | : Isaac B. Bersuker |
| Publisher | : John Wiley & Sons |
| Total Pages | : 658 |
| Release | : 2010-12-01 |
| Genre | : Science |
| ISBN | : 0470920858 |
With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.
Recent Developments and Applications of Modern Density Functional Theory
| Author | : Jorge M. Seminario |
| Publisher | : Elsevier |
| Total Pages | : 863 |
| Release | : 1996-11-18 |
| Genre | : Science |
| ISBN | : 0080540392 |
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.
Magnetism in Metals
| Author | : D. F. McMorrow |
| Publisher | : Kgl. Danske Videnskabernes Selskab |
| Total Pages | : 462 |
| Release | : 1997 |
| Genre | : Magnetism |
| ISBN | : 9788773042878 |
Computational Organometallic Chemistry
| Author | : Olaf Wiest |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 262 |
| Release | : 2012-02-27 |
| Genre | : Science |
| ISBN | : 3642252583 |
Computational methods have become an indispensible tool for elucidating the mechanism of organometallic reactions. This snapshot of state-of-the-art computational studies provides an overview of the vast field of computational organometallic chemistry. Authors from Asia, Europe and the US have been selected to contribute a chapter on their specialist areas. Topics addressed include: DFT studies on zirconium-mediated reactions, force field methods in organometallic chemistry, hydrogenation of π-systems, oxidative functionalization of unactivated C-H bonds and olefins, the osmylation reaction, and cobalt carbonyl clusters. The breadth and depth of the contributions demonstrate not only the crucial role that computational methods play in the study of a wide range of organometallic reactions, but also attest the robust health of the field, which continues to benefit from, as well as inspire novel experimental studies.
Trends and Perspectives in Modern Computational Science
| Author | : George Maroulis |
| Publisher | : CRC Press |
| Total Pages | : 606 |
| Release | : 2006-10-27 |
| Genre | : Computers |
| ISBN | : 904741862X |
Contains a collection of the lectures of the invited speakers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. This book presents developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering.
Handbook of Chalcogen Chemistry
| Author | : Francesco Devillanova |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 499 |
| Release | : 2013-07-25 |
| Genre | : Science |
| ISBN | : 1849737460 |
The Handbook of Chalcogen Chemistry: New Perspectives in Sulfur, Selenium and Tellurium provides an overview of recent developments, particularly from the last decade, on the chemistry of the chalcogen group elements (S, Se and Te). While up to a few decades ago, chalcogen chemistry was mainly centred on sulphur, in recent years the research based on Se and Te has increased dramatically, and has created huge scope for the use of compounds based on this type of chemistry. The Handbook is organised into two parts, the first of which deals systematically with the chemistry of chalcogens in relation to other group elements in the periodic table. It also includes an overview of metal-chalcogenides and metal-polychalcogenides. The second part reflects the interdisciplinary nature of chalcogen chemistry and focuses on biological, materials and supramolecular aspects of the field. This Handbook gives a comprehensive overview on recent developments over the last decade and is ideal for researchers in the field.
Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces
| Author | : Dennis R. Salahub |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 428 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9401128227 |
Metal-ligand interactions are currently being studied in different fields, from a variety of points of view, and recent progress has been substantial. Whole new classes of compounds and reactions have been found; an arsenal of physical methods has been developed; mechanistic detail can be ascertained to an increasingly minute degree; and the theory is being developed to handle systems of ever-growing complexity. As usual, such multidisciplinarity leads to great opportunities, coupled with great problems of communication between specialists. It is in its promotion of interactions across these fields that Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces makes its timely contribution: the tools, both theoretical and experimental, are highly developed, and fundamental questions remain unanswered. The most fundamental of these concerns the nature of the microscopic interactions between metal atoms (clusters, surfaces) and ligands (atoms, molecules, absorbates, reagents, products) and the changes in these interactions during physical and chemical transformation. In Metal-Ligand Interactions, leading experts discuss the following, vital aspects: ab initio theory, semi-empirical theory, density functional theory, complexes and clusters, surfaces, and catalysis.
