Concepts and Methods in Modern Theoretical Chemistry
Electronic Structure and Reactivity
Published on 19. April 2016
498 pages
978-1-040-22138-9 (ISBN)
Description
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co
More details
Language
English
Place of publication
London
United Kingdom
Publishing group
Taylor & Francis Ltd
Target group
College/higher education
File size
9,29 MB
ISBN-13
978-1-040-22138-9 (9781040221389)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Other editions
Additional editions
Swapan Kumar Ghosh | Pratim Kumar Chattaraj
Concepts and Methods in Modern Theoretical Chemistry
Electronic Structure and Reactivity
Book
09/2019
1st Edition
CRC Press
€55.00
Shipment within 15-20 days
Swapan Kumar Ghosh | Pratim Kumar Chattaraj
Concepts and Methods in Modern Theoretical Chemistry
Electronic Structure and Reactivity
Book
02/2013
1st Edition
CRC Press
€171.12
Shipment within 15-20 days
Persons
Swapan Kumar Ghosh earned a B.S. (Honors) and an M.S. from the University of Burdwan, Bardhaman, India, and a Ph.D. from the Indian Institute of Technology, Bombay. He did postdoctoral research at the University of North Carolina, Chapel Hill. Dr. Ghosh is currently a senior scientist with the Bhabha Atomic Research Centre (BARC), Mumbai, India, and head of its theoretical chemistry section. He is also a senior professor and dean-academic (Chemical Sciences, BARC) of the Homi Bhabha National Institute, Department of Atomic Energy (DAE), India, and an adjunct professor with the University of Mumbai-DAE Centre of Excellence in Basic Sciences, India. Dr. Ghosh's research interests are theoretical chemistry, computational materials science, and soft condensed matter physics.
Pratim Kumar Chattaraj earned a B.S. (Honors) and an M.S. from Burdwan University and a Ph.D. from the Indian Institute of Technology (IIT), Bombay, and then joined the faculty of the IIT, Kharagpur. He is now a professor with the Department of Chemistry and also the convener of the Center for Theoretical Studies there. He visited the University of North Carolina, Chapel Hill, as a postdoctoral research associate and several other universities throughout the world as a visiting professor. Apart from teaching, Professor Chattaraj is involved in research on density functional theory, the theory of chemical reactivity, aromaticity in metal clusters, ab initio calculations, quantum trajectories, and nonlinear dynamics. He has been invited to deliver special lectures at several international conferences and to contribute chapters to many edited volumes.
Pratim Kumar Chattaraj earned a B.S. (Honors) and an M.S. from Burdwan University and a Ph.D. from the Indian Institute of Technology (IIT), Bombay, and then joined the faculty of the IIT, Kharagpur. He is now a professor with the Department of Chemistry and also the convener of the Center for Theoretical Studies there. He visited the University of North Carolina, Chapel Hill, as a postdoctoral research associate and several other universities throughout the world as a visiting professor. Apart from teaching, Professor Chattaraj is involved in research on density functional theory, the theory of chemical reactivity, aromaticity in metal clusters, ab initio calculations, quantum trajectories, and nonlinear dynamics. He has been invited to deliver special lectures at several international conferences and to contribute chapters to many edited volumes.
Content
Kinetic Energy Functionals of Electron Density and Pair Density. Quantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear Oscillators. Isomorphic Local Hardness and Possible Local Version of Hard-Soft Acids-Bases Principle. Quantum Chemistry of Highly Symmetrical Molecules and Free-Space Clusters, Plus Almost Spherical Cages of C and B Atoms. Energy Functionals for Excited States. Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation Theory. Local Virial Theorem for Ensembles of Excited States. Information-Theoretic Probes of Chemical Bonds. Molecular Electrostatic Potentials: Some Observations. Extending the Domain of Application of Constrained Density Functional Theory to Large . Molecular Systems. Spin and Orbital Physics of Alkali Superoxides: p-Band Orbital Ordering. Electronic Stress with Spin Vorticity. Single Determinantal Approximations: Hartree-Fock, Optimized Effective Potential Theory, Density Functional Theory. Analysis of Generalized Gradient Approximation for Exchange Energy. Intermolecular Interactions through Energy Decomposition: A Chemist's Perspective. Perfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic Number. Quantum Similarity. Electronic Excitation Energies of Molecular Systems from the Bethe-Salpeter Equation: Example of the H2 Molecule. Semiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard-Soft Acid-Base Principle. First-Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials. The Parameter I - A in Electronic Structure Theory. Uncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ar2/1+br2.
