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Equilibrium Molecular Structures
Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these
Molecular Electronic-Structure Theory
Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory ...
Progress in Ultrafast Intense Laser Science XV
This book covers a diverse cross section of this interdisciplinary research field, with contributions grouped into four categories: laser-induced filamentation; atoms and molecules in a laser field; interaction of solid materials with a coherent light field; and ion acceleration and ionization of atoms in super intense laser fields. This book series presents up-to-date reviews of advances in this interdisciplinary research field, spanning atomic and molecular physics, as well as molecular and optical science, which have been stimulated by the recent developments in ultrafast laser technologies. Each book compiles peer-reviewed articles by researchers at the forefront of their particular subfields. All the chapters include an overview to allow graduate students and researchers unfamiliar with the subfield to grasp the importance and attractions of the topic covered, followed by reports of cutting-edge discoveries.
Spectroscopy from Space
Many satellites have recently been launched or are in preparation, which operate in the microwave to IR ranges, the main objective being to observe the earth's atmosphere or interstellar clouds. Analysis of the data they supply requires extensive laboratory work because we still only have sufficiently accurate data (line positions, intensities, and profiles) for only a few species. Furthermore, the observer community is making increasing calls for laboratory data, as new development open up new observational possibilities (such as submillimeter observation). Research on these subjects involves many different areas of specialisation in fields of research that generate a wealth of data. In Spectroscopy from Space the people responsible for field observations explain which results they are expecting from their measurements and how laboratory people can help them to analyse their satellite data. Laboratory spectroscopists explain why what they can do now, and what kinds of experiment and theoretical development that might undertake to meet the needs of the remote sensing community. The problems of distributing reliable laboratory data in a timely way are also addressed.
Structures and Conformations of Non-Rigid Molecules
From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in...
Tunnelling in Molecules
Nuclear Quantum Effects from Bio to Physical Chemistry
Reviews in Computational Chemistry, Volume 27
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Annual Reports in Computational Chemistry
Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developm...
Ideas of Quantum Chemistry
Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked quest...
