Advances in Quantum Chemistry

1st Edition, Volume 70 - January 8, 2015
Editors: John R. Sabin, Erkki J. Brändas
Language: English
Hardback ISBN:
9 7 8 - 0 - 1 2 - 8 0 1 8 9 1 - 0
eBook ISBN:
9 7 8 - 0 - 1 2 - 8 0 1 9 1 5 - 3

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas… Read more

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Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one 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. In this volume the readers are presented with an exciting combination of themes.

Preface
Chapter One: Electronic Structure Calculations for Antiferromagnetism of Cuprates Using SIWB Method for Anions in DV and a Density Functional Theory Confirming from Finite Element Method
- Abstract
- 1 Introduction
- 2 Hubbard Model and DV Method in a DFT for Antiferromagnetism
- 3 SIWB Method in DV Method of a DFT for Antiferromagnetism
- 4 Examination of the SIWB Results from the FEM
- 5 Conclusions
- Acknowledgment
Chapter Two: Quantum Chemistry in Proton-Conductors: Mechanism Elucidation and Materials Design
- Abstract
- 1 Introduction
- 2 Theoretical Background
- 3 Proton-Conduction in LaAlO₃ Perovskite
- 4 Conventional Perovskite-Type Proton-Conductors
- 5 Concluding Remarks
- Acknowledgments
Chapter Three: Time-Dependent Treatment of Molecular Processes
- Abstract
- 1 Introduction
- 2 Molecular Hamiltonian
- 3 The Time-Dependent Variational Principle
- 4 Coherent States
- 5 Minimal END
- 6 Rendering of Dynamics
- Acknowledgments
Chapter Four: Stretching and Breaking of Chemical Bonds, Correlation of Electrons, and Radical Properties of Covalent Species
- Abstract
- 1 Introduction
- 2 Basic Theoretical Concept
- 3 Covalent Bonds in Light of Their Stretching and Breaking
- 4 Stretched Bonds in Covalent Compounds
- 5 Mechanical Stretching of Covalent Bonds
- 6 Conclusion
- Acknowledgments
Chapter Five: Mechanistic Radiobiological Models for Repair of Cellular Radiation Damage
- Abstract
- 5.1 Introduction
- 5.2 Biological Aspects of Radiotherapy and the Need for Biophysical Models
- 5.3 Modeling Tumor Cell Proliferation
- 5.4 Cell Death Probability After Irradiation by a Dose D + dD Once the Same Cell Survived a Dose D
- 5.5 Multiple Radiation–Cell Interactions in the Realm of the Poisson Statistics
- 5.6 Dynamics of Radiosensitivity
- 5.7 Methods of Discrete Mathematics for Cell Surviving Fractions
- 5.8 Inverse Problem: Reconstruction of Difference Equations for Counting Functions from Generating Functions
- 5.9 Determination of the Radiosensitivity Parameters from Experimental Data
- 5.10 BED During Acute Irradiation
- 5.11 Fractionation of Irradiation
- 5.12 Cell Blocking Mechanism and Reduced Effectiveness of Radiation
- 5.13 The IMM Model
- 5.14 Results and Discussion
- 5.15 Conclusions and Perspectives
- Acknowledgments
- Appendix A The Lambert W Function and Its Basic Characteristics
Chapter Six: Molecular Integrals for Exponential-Type Orbitals Using Hyperspherical Harmonics
- Abstract
- 1 Introduction
- 2 Evaluation of Molecular Integrals Using Coulomb Sturmians
- 3 Results
- 4 Extension to Slater-Type Orbitals
- 5 Angular and Hyperangular Integration
- 6 An Alternative Method for Evaluating I₁ and I₂
- 7 Repeating with Real Spherical Harmonics
- 8 Discussion
Chapter Seven: Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation—Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II
- Abstract
- 1 Introduction
- 2 Computational Model
- 3 Computational Results
- 4 Results and Discussions
- 5 Concluding Remarks
- Acknowledgments
- Appendices
Index

John R. Sabin

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Affiliations and expertise

Professor of Physics and Chemistry Emeritus, University of Florida, and Adjungeret Professor, University of Southern Denmark

Erkki J. Brändas

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

Department of Quantum Chemistry, Angstrom Laboratory, Uppsala University, Uppsala, Sweden

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