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Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy

135,18€ + 10% CARD

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 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 experiments.
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Density Functional Theory Of Molecules, Clusters, And Solids

171,59€ + 10% CARD

 Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties.
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Ultrafast Dynamics Of Chemical Systems

237,84€ + 10% CARD

 The last decade has witnessed significant advances in the ability to generate short light pulses throughout the optical spectrum. These developments have had a tremendous impact on the field of chemical dynamics. Fundamental questions concerning chemical reactions, once thought to be unaddressable, are now easily studied in real-time experiments. Ultrafast spectroscopies are currently being used to study a variety of fundamental chemical phenomena. This book focuses on some of the experimental and associated theoretical studies of reactions in clusters, liquid and solid media. Many of the advances in our understanding of the fundamental details of chemical reactivity result from the interplay of experiment and theory. This theme is present in many of the chapters, indicating the pervasiveness of a combined approach for eludicating molecular models of chemical reactions. With parallel developments in computer simulation, complex chemical sys tems are being studied at a molecular level. The discussions presented in this book recount many areas at the forefront of "ultrafast chemistry". They serve the purpose of both bringing the expert up to date with the work being done in many laboratories as well as introducing those not directly involved in this field to the diverse set of problems that can be studied. I hope that this book conveys the excitement that both I and the other authors in this volume feel about the field of ultrafast chemistry. John D. Simon 1993 1.D. Simon (ed.), Ultrafast Dynamics of Chemical Systems, vii.
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Chemical Waves And Patterns

237,84€ + 10% CARD

 The concept of macroscopic waves and patterns developing from chemical reaction coupling with diffusion was presented, apparently for the first time, at the Main Meeting of the Deutsche Bunsengesellschaft fur Angewandte Physikalische Chemie, held in Dresden, Germany from May 21 to 24, 1906. Robert Luther, Director of the Physical Chemistry Laboratory in Leipzig, read his paper on the discovery and analysis of propagating reaction-diffusion fronts in autocatalytic chemical reactions [1, 2]. He presented an equation for the velocity of these new waves, V = a(KDC)1/2, and asserted that they might have features in common with propagating action potentials in nerve cell axons. During the discussion period, a skeptic in the audience voiced his objections to this notion. It was none other than the great physical chemist Walther Nernst, who believed that nerve impulse propagation was far too rapid to be akin to the propagating fronts. He was also not willing to accept Luther''s wave velocity equation without a derivation. Luther stood his ground, saying his equation was "a simple consequence of the corresponding differential equation. " He described several different autocatalytic reactions that exhibit propagating fronts (recommending gelling the solution to prevent convection) and even presented a demonstration: the autocatalytic permanganate oxidation of oxalate was carried out in a test tube with the image of the front projected onto a screen for the audience.
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Graph Theoretical Approaches To Chemical Reactivity

171,59€ + 10% CARD

 The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.
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New Developments In Molecular Chirality

171,59€ + 10% CARD

 Molecular chirality is one of the fundamental aspects of chemistry. Chirality properties of molecules have implications in a wide variety of subjects, ranging from the basic quantum mechanical properties of simple of a few atoms to molecular optical activity, asymmetric synthesis, systems and the folding pattern of proteins. Chirality, in both the geometrical and the topological sense, has also been the subject of investigations in various branches of mathematics. In particular, new developments in a branch of topology, called knot theory, as well as in various branches of discrete mathematics, have led to a novel perspective on the topological aspects of molecular chirality. Some of the mathematical advances have already found applications to the interpretation of new concepts in theoretical chemistry and mathematical chemistry, as well as to novel synthetic approaches leading to new molecules of exceptional structural properties. Some of the new developments in molecular chirality have been truly fundamental to the theoretical understanding and to the actual practice of many aspects of chemistry. The progress in this field has been very rapid, even accelerating in recent years, and a review appears more than justified. This book offers a selection of subjects covering some of the latest developments. Our primary aim is to clarify some of the basic concepts that are the most prone to misinterpretation and to provide brief introductions to some of those subjects that are expected to have further, important contributions to our understanding of molecular properties and chemical reactivity.
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Reaction Path In Chemistry: Current Approaches And Perspectives

171,59€ + 10% CARD

 The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. This book discusses the background of the concept, both mathematical and physical, and outlines various developments. It describes different approaches to the RP, with particular emphasis on gradient extremals.
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Ultrafast Hydrogen Bonding Dynamics And Proton Transfer Processes In The Condensed Phase

118,59€ + 10% CARD

 Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems. This book addressing scientists and graduate students in physics, chemistry and biology, reviews the ultra fast dynamics of hydrogen bonds and proton transfer in the condensed phase.
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Quantum Chemistry Approaches To Chemisorption And Heterogeneous Catalysis

171,59€ + 10% CARD

 In this book, a unified survey of the most important methods in theoretical chemistry applied to reactions and processes that occur on transition metal surfaces is presented together with a discussion of their advantages and limitations.
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Molecular Theory Of Solvation

255,73€ + 10% CARD

 Presents the progress in the statistical mechanics of molecular liquids applied to the intriguing problems in chemistry, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. This book puts forward the molecular theory taking proper account of chemical specificity of solvent.
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Role Of Rydberg States In Spectroscopy And Photochemistry - Low And High Rydberg States

158,34€ + 10% CARD

 Rydberg spectroscopy has been split into two apparently distinct fields: the one concerns the low (n=3-5) Rydberg states, the other the very high (typically n>150) Rydberg states. This title offers a balanced overview of molecular Rydberg spectroscopy.
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Computational Approaches To Biochemical Reactivity

118,59€ + 10% CARD

 Summarises results in the discipline of the computational aspects of biochemical reactivity. This book deals with quantum mechanical models for reactions in solution, ab initio molecular orbital studies on enzymatic reactions, and more. It is useful those working in molecular biophysics, structural biology or structure-based molecular design.
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Quantum-Mechanical Prediction Of Thermochemical Data

95,40€ + 10% CARD

 For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs.
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Electron, Spin And Momentum Densities And Chemical Reactivity

171,59€ + 10% CARD

 The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.
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Entropy And Entropy Generation - Fundamentals And Applications

59,61€ + 10% CARD

 Suitable for physicists, chemists, biologists and engineers, this title offers an understanding of entropy and entropy generation in both fundamental aspects and application to concrete problems. It covers such topics: as quantum thermodynamics, nonlinear processes, gravitational and irreversible thermodynamics, and more.
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Solvent Effects And Chemical Reactivity

237,84€ + 10% CARD

 Presents a view of theories, practical methods and applications of solvent effects and chemical reactivity in condensed phases. This book includes subjects such as continuum solvation models, the theoretical basis for the treatment of solvent effects in density functional theory, Monte Carlo simulations of chemical reactions in solution, and more.
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Ultrafast Hydrogen Bonding Dynamics And Proton Transfer Processes In The Condensed Phase

121,66€ + 10% CARD

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 Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems.
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Organometallic Ion Chemistry

59,61€ + 10% CARD
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Molecular Design Of Tautomeric Compounds

by L.P. Olekhnovich, V.I. Minkin e Yu.A. Zhdanov

59,61€ + 10% CARD
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Energy Density Functional Theory Of Many-Electron Systems

by Eduardo V. Ludena e Eugene S. Kryachko

330,59€ + 10% CARD
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Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy

145,09€ + 10% CARD
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New Trends In Kramers' Reaction Rate Theory

118,59€ + 10% CARD
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African Migrations - Patterns And Perspectives

OUT OF STOCK OR NOT AVAILABLE

 Details African populations in motion
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Merkmale Und Anwendungsbereiche Der Balanced Scorecard (Bsc)

by Nikolas Rauch

OUT OF STOCK OR NOT AVAILABLE
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