Understanding Chemical Reactivity – serie
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40 produkter
Energy Density Functional Theory of Many-Electron Systems
Av Eugene S. Kryachko, Eduardo V. Ludeña
Inbunden, 1990
3279 kr
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I would like to present to a wide circle of the readers working in quantum chem- istry and solid-state physics, as ,,*ell as in other fields of many-body physics and its interfaces, this book deyoted to density functional theory written by my colleagues Eugene S. Kryachko and Eduardo Y. Ludena. …
New Developments in Molecular Chirality
Inbunden, 1991
1643 kr
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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 …
Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis
Av Fernando Ruette Galvis, F. Ruette
Inbunden, 1992
1643 kr
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Theoretical developments in the surface physics and chemistry of transition metal compounds can be of paramount importance in catalysis, electronic devices, corrosion etc. In this book, a unified survey of the most important methods in theoretical chemistry applied to reactions and processes that …
Ultrafast Dynamics of Chemical Systems
Av J.D. Simon
Inbunden, 1994
2188 kr
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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, …
Nuclear Magnetic Resonance Probes of Molecular Dynamics
Inbunden, 1994
3279 kr
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Nuclear Magnetic Resonance Probes of Molecular Dynamics describes the theoretical basis and experimental techniques that make modern NMR spectroscopy a powerful and flexible tool for probing molecular dynamics in chemical, physical, and biochemical systems. Individual chapters, written by leaders …
Graph Theoretical Approaches to Chemical Reactivity
Av Danail D. Bonchev, O.G. Mekenyan
Inbunden, 1994
1643 kr
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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 …
Chemical Waves and Patterns
Av Raymond Kapral, K. Showalter
Inbunden, 1995
2188 kr
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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 …
New Trends in Kramers’ Reaction Rate Theory
Inbunden, 1995
1098 kr
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The theme of 'escape from metastable states', either via noise-assisted hop- ping and/or quantum tunneling, is pivotal to many scientific disciplines. It impacts on suchdiversephysical,chemicalandbiologicalprocessesasdiffu- sion in solids, chemical reactions per se, nucleation phenomenaand transfer …
Density Functional Theory of Molecules, Clusters, and Solids
Av D.E. Ellis
Inbunden, 1994
1643 kr
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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. Both theoretical content and computational methodology are developing at a pace which …
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
Inbunden, 1995
1207 kr
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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. This focus is …
Molecular Similarity and Reactivity
From Quantum Chemical to Phenomenological Approaches
Inbunden, 1995
1643 kr
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In the study of various phenomena in nature, the concept of similarity plays a fundamental role. Chemistry is no exception; the similarity of molecules, both in their physical properties and in their chemical reactions, provides a basis for their classification, characterization, and scientific …
Reaction Path in Chemistry: Current Approaches and Perspectives
Av D. Heidrich
Inbunden, 1995
1643 kr
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The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular …
Solvent Effects and Chemical Reactivity
Av Orlando Tapia, Juan Bertrán
Inbunden, 1996
2188 kr
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This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting …
Electron, Spin and Momentum Densities and Chemical Reactivity
Av Paul G. Mezey, Beverly E. Robertson
Inbunden, 2000
1643 kr
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The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In …
Electron, Spin and Momentum Densities and Chemical Reactivity
Av Paul G. Mezey, Beverly E. Robertson
Häftad, 2001
1643 kr
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The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In …
Role of Rydberg States in Spectroscopy and Photochemistry
Low and High Rydberg States
Av C. Sándorfy
Häftad, 2002
1534 kr
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The aim of this volume is to offer a balanced overview of molecular Rydberg spectroscopy as it has developed over recent decades. Recent evolution has split Rydberg spectroscopy into two apparently distinct fields: the one concerns the low (n=3-5) Rydberg states, the other the very high (typically …
Computational Approaches to Biochemical Reactivity
Av Gábor Náray-Szabó, Arieh Warshel
Häftad, 2002
1098 kr
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A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well …
Entropy and Entropy Generation
Fundamentals and Applications
Av J.S. Shiner
Häftad, 2001
552 kr
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Entropy and entropy generation play essential roles in our understanding of many diverse phenomena ranging from cosmology to biology. Their importance is manifest in areas of immediate practical interest such as the provision of global energy as well as in others of a more fundamental flavour such …
Solvent Effects and Chemical Reactivity
Av Orlando Tapia, Juan Bertrán
Häftad, 2003
2188 kr
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This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions. The importance of getting a good understanding of surrounding media effects on chemical reacting …
Quantum-Mechanical Prediction of Thermochemical Data
Häftad, 2002
879 kr
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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 …
Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase
Av Thomas Elsaesser, H.J. Becker
Inbunden, 2002
1098 kr
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Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems. The elementary dynamics of hydrogen bonds and related proton transfer reactions, both occurring in the ultra fast time domain between 10-14 and 10-11s, form a …
Nuclear Magnetic Resonance Probes of Molecular Dynamics
Av R. Tycko
Häftad, 2003
3279 kr
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Nuclear Magnetic Resonance Probes of Molecular Dynamics describes the theoretical basis and experimental techniques that make modern NMR spectroscopy a powerful and flexible tool for probing molecular dynamics in chemical, physical, and biochemical systems. Individual chapters, written by leaders …
Molecular Theory of Solvation
Av F. Hirata
Inbunden, 2003
2406 kr
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Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The …
Applied Quantum Chemistry
Av Gábor Náray-Szabó, P.R. Surjan m. fl.
Inbunden, 1987
3279 kr
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Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis
Av F. Ruette
Häftad, 2010
1643 kr
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The development of "high-tech" materials in contemporary industries is deeply related to a detailed understanding of specific surface properties of catalysts which make particular reactions possible. But this understanding presupposes that there exists a body of theory capable of explaining …
Molecular Similarity and Reactivity
From Quantum Chemical to Phenomenological Approaches
Häftad, 2010
1643 kr
Lägg i varukorg
In the study of various phenomena in nature, the concept of similarity plays a fundamental role. Chemistry is no exception; the similarity of molecules, both in their physical properties and in their chemical reactions, provides a basis for their classification, characterization, and scientific …
Reaction Path in Chemistry: Current Approaches and Perspectives
Av D. Heidrich
Häftad, 2010
1643 kr
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The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This …
Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase
Av Thomas Elsaesser, H.J. Becker
Häftad, 2010
1098 kr
Lägg i varukorg
Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems. The elementary dynamics of hydrogen bonds and related proton transfer reactions, both occurring in the ultra fast time domain between 10-14 and 10-11s, form a …
Molecular Theory of Solvation
Av F. Hirata
Häftad, 2010
2406 kr
Lägg i varukorg
Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The …
