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Theory and Applications of Computational Chemistry
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subjec...
Directory of Graduate Research
Faculties, publications and doctoral theses in departments or divisions of chemistry, chemical engineering, biochemistry and pharmaceutical and/or medicinal chemistry at universities in the United States and Canada.
Accurate Condensed-Phase Quantum Chemistry
The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided t
Walter Kohn: From Kindertransport And Internment To Dft And The Nobel Prize
Walter Kohn, 1998 Nobel Laureate in Chemistry and discoverer of the Density Functional Theory (DFT), died in 2016 at the grand age of 93. This book is the first ever biography of Kohn, who led a remarkable life and scientific career, not least the fact that his DFT theory has emerged as the underlying computational method for molecular simulation used throughout the physical and life sciences. Taking us on a compelling journey, Sir David Clary traces Kohn's early life in Vienna and his dramatic escape from the Nazis on the Kindertransport to England in 1939, followed by Kohn's internment as an 'enemy alien' and his transportation to Canada in 1940. His subsequent scientific career is discussed in detail, including his remarkable sabbatical in France when he discovered DFT, and his enduring efforts on peace initiatives and reduction of nuclear proliferation. An extraordinary story of a theoretical physicist winning the Nobel Prize in Chemistry, Walter Kohn is a sparkling chronicle of one of the great scientists of the 20th century who forever changed the way contemporary science is done.
Advances in Metal and Semiconductor Clusters
Cluster Materials is the fourth volume of the highly successful series Advances in Metal and Semiconductor Clusters. In this volume the focus is on the properties of clusters which determine their potential applications as new materials. Metal and semiconductor clusters have been proposed as precursors for materials or as actual materials since the earliest days of cluster research. In the last few years, a variety of techniques have made it possible to produce clusters in sizes varying from a few atoms up to several thousand atoms. While some measurements are performed in the gas phase on non-isolated clusters, many cluster materials can now be isolated in macroscopic quantities and more co...
Buckminsterfullerenes
The world's leading experts contribute their expertise to this forthcoming book which presents the most current and comprehensive research on spheroidal carbon clusters (fullerenes) as well as discussing current problems and possible directions in future research.
Modern Electronic Structure Theory
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Development of theoretical approaches for post-silicon information processing
Despite knowing the fundamental equations in most of the physics research areas, still there is an unceasing need for theoretical method development, thanks to the more and more challenging problems addressed by the research community. The investigation of post-silicon, non-classical information processing is one of the new and rapidly developing areas that requires tremendous amount of theoretical support, new understanding, and accurate theoretical predictions. My thesis focuses on theoretical method development for solid-state quantum information processing, mainly in the field of point defect quantum bits (qubits) in silicon carbide (SiC) and diamond. Due to recent experimental breakthro...
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.
