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Hoggan, Philip E.

Advances in the Theory of Quantum Systems in Chemistry and Physics

Hoggan, Philip E. - Advances in the Theory of Quantum Systems in Chemistry and Physics, ebook

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Table of contents

1. Time Asymmetry and the Evolution of Physical Laws
Erkki J. Brändas

2. Spatially-Dependent-Mass Schrödinger Equations with Morse Oscillator Eigenvalues: Isospectral Potentials and Factorization Operators
G. Ovando, J. J. Peña, J. Morales

3. Relativistic Theory of Cooperative Muon – γ-Nuclear Processes: Negative Muon Capture and Metastable Nucleus Discharge
Alexander V. Glushkov, Olga Yu. Khetselius, Andrey A. Svinarenko

4. Two-Range Addition Theorem for Coulomb Sturmians
Daniel H. Gebremedhin, Charles A. Weatherford

5. Why Specific ETOs are Advantageous for NMR and Molecular Interactions
Philip E. Hoggan, Ahmed Bouferguène

6. Progress in Hylleraas-CI Calculations on Boron
María Belén RUIZ

7. Structural and Electronic Properties of Po under Hydrostatic Pressure
A. Rubio-Ponce, J. Morales, D. Olguín

8. Complexity Analysis of the Hydrogenic Spectrum in Strong Fields
R. González-Férez, J. S. Dehesa, K. D. Sen

9. Atomic Density Functions: Atomic Physics Calculations Analyzed with Methods from Quantum Chemistry
Alex Borgoo, Michel R. Godefroid, Paul Geerlings

10. Understanding Maximum Probability Domains with Simple Models
Osvaldo Mafra Lopes, Benoît Braïda, Mauro Causà, Andreas Savin

11. Density Scaling for Excited States
Á. Nagy

12. Finite Element Method in Density Functional Theory Electronic Structure Calculations
Jiří Vackář, Ondřej Čertík, Robert Cimrman, Matyáš Novák, Ondřej Šipr, Jiří Plešek

13. Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results
Georgios Fradelos, Jesse J. Lutz, Tomasz A. Wesołowski, Piotr Piecuch, Marta Włoch

14. Multiparticle Distribution of Fermi Gas System in Any Dimension
Shigenori Tanaka

15. Hierarchical Effective-Mode Approach for Extended Molecular Systems
Rocco Martinazzo, Keith H. Hughes, Irene Burghardt

16. Short-Time Dynamics Through Conical Intersections in Macrosystems: Quadratic Coupling Extension
Gábor J. Halász, Attila Papp, Etienne Gindensperger, Horst Köppel, Ágnes Vibók

17. Theoretical Methods for Nonadiabatic Dynamics “on the fly” in Complex Systems and its Control by Laser Fields
Roland Mitrić, Jens Petersen, Ute Werner, Vlasta Bonačić-Koutecký

18. A Survey on Reptation Quantum Monte Carlo
Wai Kong Yuen, Stuart M. Rothstein

19. Quantum Monte Carlo Calculations of Electronic Excitation Energies: The Case of the Singlet n→π (CO) Transition in Acrolein
Julien Toulouse, Michel Caffarel, Peter Reinhardt, Philip E. Hoggan, C. J. Umrigar

20. Analysis of the Charge Transfer Mechanism in Ion-Molecule Collisions
E. Rozsályi, E. Bene, G. J. Halász, Á. Vibók, M. C. Bacchus-Montabonel

21. Recombination by Electron Capture in the Interstellar Medium
M. C. Bacchus-Montabonel, D. Talbi

22. Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method
Koichi Ohno, Yuto Osada

23. Neutral Hydrolysis of Methyl Formate from Ab initio Potentials and Molecular Dynamics Simulation
S. Tolosa Arroyo, A. Hidalgo Garcia, J. A. Sansón Martín

24. Radial Coupling and Adiabatic Correction for the LiRb Molecule
I. Jendoubi, H. Berriche, H. Ben Ouada, F. X. Gadea

25. Theoretical Studies on Metal-Containing Artificial DNA Bases
Toru Matsui, Hideaki Miyachi, Yasuteru Shigeta

26. Systematic Derivation and Testing of AMBER Force Field Parameters for Fatty Ethers from Quantum Mechanical Calculations
M. Velinova, Y. Tsoneva, Ph. Shushkov, A. Ivanova, A. Tadjer

27. Anti-adiabatic State: Ground Electronic State of Superconductors
Pavol Baňacký

28. Centre-of-Mass Separation in Quantum Mechanics: Implications for the Many-Body Treatment in Quantum Chemistry and Solid State Physics
Michal Svrček

29. Delocalization Effects in Pristine and Oxidized Graphene Substrates
Dmitry Yu. Zubarev, Xiaoqing You, Michael Frenklach, William A. Lester

30. 20-Nanogold Au20(T

d
) and Low-Energy Hollow Cages: Void Reactivity
E. S. Kryachko, F. Remacle

31. A Theoretical Study of Complexes of Crown Ethers with Substituted Ammonium Cations
Demeter Tzeli, Ioannis D. Petsalakis, Giannoula Theodorakopoulos

32. A Review of Bonding in Dendrimers and Nano-Tubes
M. A. Whitehead, Ashok Kakkar, Theo Ven, Rami Hourani, Elizabeth Ladd, Ye Tian, Tom Lazzara

Keywords: Chemistry, Theoretical and Computational Chemistry, Physical Chemistry

Author(s)
 
 
 
 
Publisher
Springer
Publication year
2012
Language
en
Edition
1
Series
Progress in Theoretical Chemistry and Physics
Page amount
22 pages
Category
Natural Sciences
Format
Ebook
eISBN (PDF)
9789400720763

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