Applications of Density Functional Theory to Chemical Reactivity

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding.

Applications of Density Functional Theory to Chemical Reactivity

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.

More Books:

Applications of Density Functional Theory to Chemical Reactivity
Language: en
Pages: 189
Authors: Mihai V. Putz, D. Michael P. Mingos
Categories: Science
Type: BOOK - Published: 2015-06-25 - Publisher: Springer

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
Applications of Density Functional Theory to Chemical Reactivity
Language: en
Pages: 189
Authors: Mihai V. Putz, D. Michael P. Mingos
Categories: Science
Type: BOOK - Published: 2013-01-18 - Publisher: Springer

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
Contributions Within Density Functional Theory with Applications in Chemical Reactivity Theory and Electronegativity
Language: en
Pages: 184
Authors: Mihai V. Putz
Categories: Science
Type: BOOK - Published: 2003 - Publisher: Universal-Publishers

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
Applications of Density Functional Theory to Biological and Bioinorganic Chemistry
Language: en
Pages: 236
Authors: Mihai V. Putz, D Michael P Mingos
Categories: Science
Type: BOOK - Published: 2013-02-01 - Publisher: Springer

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
Density Functional Theory
Language: en
Pages: 166
Authors: Daniel Glossman-Mitnik
Categories: Science
Type: BOOK - Published: 2019-01-30 - Publisher: BoD – Books on Demand

Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts