Quantum Systems in Chemistry and Physics

1. The Relativistic Kepler Problem and Gödel’s Paradox
Erkki J. Brändas

2. The Dirac Electron: Spin, Zitterbewegung, the Compton Wavelength, and the Kinetic Foundation of Rest Mass
Jean Maruani

3. Molecular Parity Violation and Chirality: The Asymmetry of Life and the Symmetry Violations in Physics
Martin Quack

4. Application of Density Matrix Methods to Ultrafast Processes
Y. L. Niu, C. K. Lin, C. Y. Zhu, H. Mineo, S. D. Chao, Y. Fujimura, M. Hayashi, Sheng H. Lin

5. Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models
Takuya Minami, Masayoshi Nakano

6. Laser-Induced Electronic and Nuclear Coherent Motions in Chiral Aromatic Molecules
Manabu Kanno, Hirohiko Kono, Sheng H. Lin, Yuichi Fujimura

7. Simulation of Nuclear Dynamics of C60: From Vibrational Excitation by Near-IR Femtosecond Laser Pulses to Subsequent Nanosecond Rearrangement and Fragmentation
N. Niitsu, M. Kikuchi, H. Ikeda, K. Yamazaki, M. Kanno, H. Kono, K. Mitsuke, M. Toda, K. Nakai, S. Irle

8. Systematics and Prediction in Franck-Condon Factors
Ray Hefferlin, Jonathan Sackett, Jeremy Tatum

9. Electron Momentum Distribution and Atomic Collisions
Takeshi Mukoyama

10. Ab Initio Path Integral Molecular Dynamics Simulations of
F
2
H
− and F
2
H
3
+

K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, M. Tachikawa

11. Relativistic Energy Approach to Cooperative Electron-γ-Nuclear Processes: NEET Effect
Olga Yu. Khetselius

12. Advanced Relativistic Energy Approach to Radiative Decay Processes in Multielectron Atoms and Multicharged Ions
Alexander V. Glushkov

13. Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field Using the Free-Complement Method
Atsushi Ishikawa, Hiroyuki Nakashima, Hiroshi Nakatsuji

14. Description of Core-Ionized and Core-Excited States by Density Functional Theory and Time-Dependent Density Functional Theory
Yutaka Imamura, Hiromi Nakai

15. Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory
Arvin Huang-Te Li, Sheng D. Chao, Yio-Wha Shau

16. Ab initio Study of the Potential Energy Surface and Stability of the Li2
+(X2Σg
+) Alkali Dimer in Interaction with a Xenon Atom
S. Saidi, C. Ghanmi, F. Hassen, H. Berriche

17. Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters
Akifumi Oda, Yu Takano, Ohgi Takahashi

18. Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems
N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

19. DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts
M. Okumura, K. Sakata, K. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka

20. Luminescence Wavelengths and Energy Level Structure of Dinuclear Copper Complexes and Related Metal Complexes
T. Ishii, M. Kenmotsu, K. Tsuge, G. Sakane, Y. Sasaki, M. Yamashita, B. K. Breedlove

21. Valence XPS, IR, and Solution 13C NMR Spectral Analysis of Representative Polymers by Quantum Chemical Calculations
Kazunaka Endo, Tomonori Ida, Shingo Simada, Joseph Vincent Ortiz

22. Quantum Decoherence at the Femtosecond Level in Liquids and Solids Observed by Neutron Compton Scattering
Erik B. Karlsson

23. Variational Path Integral Molecular Dynamics Study of Small Para-Hydrogen Clusters
Shinichi Miura

24. Origin of Antiferromagnetism in Molecular and Periodic Systems in the Original Kohn–Sham Local Density Approximation
Kimichika Fukushima

25. Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory
K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi

26. Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism
S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi

27. Depth Profile Assignments of nm and μm Orders by Quantum Chemical Calculations for Chitosan Films Modified by Kr+ Beam Bombardment
K. Endo, H. Shinomiya, T. Ida, S. Shimada, K. Takahashi, Y. Suzuki, H. Yajima

28. Color Tuning in Human Cone Visual Pigments: The Role of the Protein Environment
Jun-ya Hasegawa, Kazuhiro J. Fujimoto, Hiroshi Nakatsuji

29. Free Energy of Cell-Penetrating Peptide through Lipid Bilayer Membrane: Coarse-Grained Model Simulation
S. Kawamoto, M. Takasu, T. Miyakawa, R. Morikawa, T. Oda, H. Saito, S. Futaki, H. Nagao, W. Shinoda

30. Density Functional Study of the Origin of the Strongly Delocalized Electronic Structure of the CuA Site in Cytochrome c Oxidase
Yu Takano, Orio Okuyama, Yasuteru Shigeta, Haruki Nakamura

31. The Potentials of the Atoms around Mg2+ in the H-ras GTP and GDP Complexes
T. Miyakawa, R. Morikawa, M. Takasu, K. Sugimori, K. Kawaguchi, H. Saito, H. Nagao

32. Molecular Dynamics Study of Glutathione S-Transferase: Structure and Binding Character of Glutathione
Y. Omae, H. Saito, H. Takagi, M. Nishimura, M. Iwayama, K. Kawaguchi, H. Nagao

33. Designing the Binding Surface of Proteins to Construct Nano-fibers
Y. Komatsu, H. Yamada, M. Fukuda, T. Miyakawa, R. Morikawa, M. Takasu, S. Akanuma, A. Yamagishi, S. Kawamoto

Nyckelord: Chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Quantum Physics, Condensed Matter Physics