Chemical Applications Density Functional Theory (30 results)

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Paperback or Softback. Condition: New. Contributions within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity. Book.

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Taschenbuch. Condition: Neu. Neuware - In the limits of the density functional theory there are introduced and deduced fundamental chemical descriptors as the chemical action concept, the chemical field, new electronegativity, rate reaction and chemical hardness formulations, the reduced total energy and the partial Hohenberg-Kohn functionals. For electronic density computations the quantum statistic picture of the path integral Feynman-Kleinert formalism is employed to its markovian approximation, providing the framework in which the majority of the chemical reactions and the reactivity of the electronic systems can be treated together with the internal and environmental couplings. Evaluation, representation and interpretation of the present analyzed chemical indices are performed for a prototype many-electronic system such that its electronic structure to display fundamental and excited anharmonic vibrations being in the thermal coupling with the medium. The chemical descriptors introduced and computed shall contribute to the foundation of the chemical reactivity on the conceptual and analytical physical bases, being able to predict the chemical transformations and the characterization of the bonds formation.…

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Condition: Good. Former library copy. Pages intact with minimal writing/highlighting. The binding may be loose and creased. Dust jackets/supplements are not included. Includes library markings. Stock photo provided. Product includes identifying sticker. Better World Books: Buy Books. Do Good.

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Taschenbuch. Condition: Neu. Applications of Density Functional Theory to Chemical Reactivity | Mihai V. Putz (u. a.) | Taschenbuch | Structure and Bonding | ix | Englisch | 2015 | Springer | EAN 9783642441769 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu.…

Condition: Sehr gut. Zustand: Sehr gut | Sprache: Englisch | Produktart: Bücher | The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.…

Taschenbuch. Condition: Neu. Druck auf Anfrage Neuware - Printed after ordering - The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.…

Buch. Condition: Neu. Druck auf Anfrage Neuware - Printed after ordering - The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.…

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Condition: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. This series presents critical reviews of the present position and future trends in modern chemical research concerned with chemical structure and bonding Short and concise reports, each written by the world s renowned experts Still valid and.…

Gebunden. Condition: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. This series presents critical reviews of the present position and future trends in modern chemical research concerned with chemical structure and bonding Short and concise reports, each written by the world s renowned experts Still valid and.…

Taschenbuch. Condition: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant.The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors.Readership: research scientists at universities or in industry, graduate studentsSpecial offerFor all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink. 200 pp. Englisch.…

Buch. Condition: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -Mihai V. Putz Density Functional Theory of Bose-Einstein Condensation: Road to Chemical Bonding Quantum CondensateRoman F. Nalewajski Information Theory Insights into Molecular Electronic Structure and ReactivityGeorge Maroulis Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives.Sourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsGeorge Maroulis Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives.Sourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsSourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsGeorge Maroulis Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives.Sourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsSourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsGeorge Maroulis Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives.Sourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsSourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsSourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsSourav Pal Descriptors as Probes for Inter-Molecular Interactions and External PerturbationAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical InteractionsAbhijit Chatterjee Application of Reactivity Indices within Density Functional Theory to Rationale Chemical Interactions 200 pp. Englisch.…

Buch. Condition: Neu. This item is printed on demand - Print on Demand Titel. Neuware -The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant.The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.Review articles for the individual volumes are invited by the volume editors.Readership: research scientists at universities or in industry, graduate studentsSpecial offerFor all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 200 pp. Englisch.…

Taschenbuch. Condition: Neu. This item is printed on demand - Print on Demand Titel. Neuware -The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant.The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed.Review articles for the individual volumes are invited by the volume editors.Readership: research scientists at universities or in industry, graduate studentsSpecial offerFor all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 200 pp. Englisch.…