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Advances in Quantum Chemistry
 
 

Advances in Quantum Chemistry, 1st Edition

 
Advances in Quantum Chemistry, 1st Edition,John Sabin,Erkki Brandas,ISBN9780123860132
 
 
 

Advances in Quantum Chemistry

Sabin   &   Brandas   

Academic Press

9780123860132

9780123860149

402

229 X 152

Detailed reviews written by leading international researchers

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Key Features

* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Written by leading international researchers in quantum and theoretical chemistry
* Highlights important interdisciplinary developments

Description

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area.

Readership

Quantum chemists, physical chemists, physicists

John Sabin

John R. Sabin was born in Springfield, Mass, and educated at Williams College (BA) and the University of New Hampshire (PhD). Following that, he was a postdoctoral at Uppsala University in Sweden, and at Northwestern University in Evanston, Ill. For the past four decades, he has worked in the Quantum Theory Project, Department of Physics, at the University of Florida as Professor of Physics. He also spent fifteen years as Associate Dean in the College of Liberal Arts & Sciences. For the past thirty years he has also been Adjungeret Professor at the University of Southern Denmark. Prof. Sabin is a fellow of the American Physical Society and has been a Fulbright Fellow. He is Editor of Advances in Quantum Chemistry, and is on the editorial boards of several journals. Prof. Sabin’s scientific interests have always been in the theory of molecular electronic structure. More recently, he has been working on the theory of interaction of fast particles, mostly protons and alpha particles, with proto-biological molecules, in terms of the transfer of energy from the projectile to the molecular target, and the outcome of that energy transfer. Such energy transfer is primarily electronic, and the initial electronic excitation results in target electronic and vibrational excitation, ionization, fragmentation, charge exchange, and other processes. The study of these processes, known as stopping power, has applications in fields from microelectronics to tumor therapy. The investigations are interesting and continue.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

View additional works by John R. Sabin

Erkki Brandas

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology - from the microscopic realm to the cosmological rank.

Affiliations and Expertise

Uppsala University, Sweden

View additional works by Erkki J. Brandas

Advances in Quantum Chemistry, 1st Edition

  • Bond Differentiation and Orbital Decoupling in the Orbital-Communication Theory of the Chemical Bond
    • 1. Introduction
    • 2. Molecular Information Channels in Orbital Resolution
    • 3. Decoupled (Localized) Bonds in Hydrides Revisited
    • 4. Flexible-Input Generalization
    • 5. Populational Decoupling of Atomic Orbitals
    • 6. Bond Differentiation in OCT
    • 7. Localized s Bonds in Coordination Compounds
    • 8. Restricted Hartree–Fock Calculations
    • 9. Conclusion
  • Quantum States for Quantum Measurements
    • 1. Introduction
    • 2. Quantum States for Quantum Probing
    • 3. Aspects of Standard Quantum Measurement Model
    • 4. View from a Fence
    • 5. Quantum States for Quantum Measurement
    • 6. Back to Quantum States for Quantum Probing
    • 7. Discussion
    • Acknowledgments
  • Molecular Properties through Polarizable Embedding
    • 1. Introduction
    • 2. Theoretical Basis for Polarizable Embedding
    • 3. Results and Discussion
    • Conclusion
    • Acknowledgments
  • Parametric Analysis of Time Signals and Spectra from Perspectives of Quantum Physics and Chemistry
    • 1. Introduction
    • 2. Time-Dependent Quantum-Mechanical Spectral Analysis
    • 3. Time-Independent Quantum-Mechanical Spectral Analysis
    • 4. Equivalence of Autocorrelation Functions and Time Signals
    • 5. The Lanczos Algorithm for State Vectors
    • 6. The Lanczos Orthogonal Polynomials
    • 7. Recursions for Derivatives of the Lanczos Polynomials
    • 8. Secular Equation and the Characteristic Polynomial
    • 9. Power Series Representations for Two Lanczos Polynomials
    • 10. Rooting High-Degree Polynomials
    • 11. The Lanczos Vector Space
    • 12. Completeness of the Lanczos Polynomials
    • 13. Dual Lanczos Representation via State Vectors and Secular Polynomials
    • 14. Closed Expression for the Krylov–Schrödinger Overlap Determinant
    • 15. Explicit Solution of the Lanczos Algorithm
    • 16. Explicit Lanczos Wave Packet Propagation
    • 17. Mapping from Monomials un to the Lanzos Polynomials Qn(u)
    • 18. Mapping from the Krylov–Schrödinger to the Lanczos States
    • 19. The Padé–Lanczos Approximant
    • 20. Inversion of the Krylov–Schrödinger General Matrix
    • 21. The Lanczos Continued Fractions
    • 22. Equations for Eigenvalues via Continued Fractions
    • 23. Explicit Padé Approximant: A Closed, General Expression
    • 24. Analytical Expressions for the General Continued Fraction Coefficients
    • 25. Eigenvalues without Eigenproblems or Characteristic Equations
    • 26. Analytical Expressions for the General Lanczos Coupling Constants
    • 27. Contracted Continued Fractions
    • 28. Recursive Solutions of Tridiagonal Inhomogeneous Systems of Linear Equations
    • 29. Padé-Based Exactness and Mathematical Modelings
    • Illustrations
    • 31. Conclusions
    • Acknowledgments
  • Quantum Correlation Effects in Electron Dynamics in Molecular Wires and Solar Cells
    • 1. Introduction
    • 2. Nonequilibrium Green's Function Formalism
    • 3. Transport in Tunneling Junctions
    • 4. Photocurrent in Quantum Dot–Sensitized Solar Cells
    • 5. Conclusions
    • Acknowledgments
  • Electron Impact Inner-Shell Ionization of Atoms
    • 1. Introduction
    • 2. Outline of the Models
    • 3. Experimental Data Sources
    • 4. Discussion and Conclusions
    • Acknowledgments

Quotes and reviews

"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome."--Proceedings of the Physical Society

 
 
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