Quantum Systems in Chemistry and Physics: Progress in Methods and Applications

Front Matter....Pages i-xxi
Front Matter....Pages 1-1
The Relativistic Kepler Problem and Gödel’s Paradox....Pages 3-22
The Dirac Electron: Spin, Zitterbewegung , the Compton Wavelength, and the Kinetic Foundation of Rest Mass....Pages 23-46
Molecular Parity Violation and Chirality: The Asymmetry of Life and the Symmetry Violations in Physics....Pages 47-76
Front Matter....Pages 77-77
Application of Density Matrix Methods to Ultrafast Processes....Pages 79-108
Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models....Pages 109-120
Laser-Induced Electronic and Nuclear Coherent Motions in Chiral Aromatic Molecules....Pages 121-148
Simulation of Nuclear Dynamics of C 60 : From Vibrational Excitation by Near-IR Femtosecond Laser Pulses to Subsequent Nanosecond Rearrangement and Fragmentation....Pages 149-177
Systematics and Prediction in Franck-Condon Factors....Pages 179-191
Electron Momentum Distribution and Atomic Collisions....Pages 193-205
Ab Initio Path Integral Molecular Dynamics Simulations of F 2 H − and F 2 H 3 + ....Pages 207-216
Relativistic Energy Approach to Cooperative Electron-γ-Nuclear Processes: NEET Effect....Pages 217-229
Advanced Relativistic Energy Approach to Radiative Decay Processes in Multielectron Atoms and Multicharged Ions....Pages 231-252
Front Matter....Pages 253-253
Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field Using the Free-Complement Method....Pages 255-274
Description of Core-Ionized and Core-Excited States by Density Functional Theory and Time-Dependent Density Functional Theory....Pages 275-308
Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory....Pages 309-320
Ab initio Study of the Potential Energy Surface and Stability of the Li 2 + (X 2 Σ g + ) Alkali Dimer in Interaction with a Xenon Atom....Pages 321-330
Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters....Pages 331-344
Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems....Pages 345-359
Front Matter....Pages 361-361
DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts....Pages 363-375
Luminescence Wavelengths and Energy Level Structure of Dinuclear Copper Complexes and Related Metal Complexes....Pages 377-392
Front Matter....Pages 361-361
Valence XPS, IR, and Solution 13 C NMR Spectral Analysis of Representative Polymers by Quantum Chemical Calculations....Pages 393-403
Front Matter....Pages 405-405
Quantum Decoherence at the Femtosecond Level in Liquids and Solids Observed by Neutron Compton Scattering....Pages 407-425
Variational Path Integral Molecular Dynamics Study of Small Para-Hydrogen Clusters....Pages 427-436
Origin of Antiferromagnetism in Molecular and Periodic Systems in the Original Kohn–Sham Local Density Approximation....Pages 437-447
Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory....Pages 449-460
Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism....Pages 461-473
Depth Profile Assignments of nm and μm Orders by Quantum Chemical Calculations for Chitosan Films Modified by Kr + Beam Bombardment....Pages 475-485
Front Matter....Pages 487-487
Color Tuning in Human Cone Visual Pigments: The Role of the Protein Environment....Pages 489-502
Free Energy of Cell-Penetrating Peptide through Lipid Bilayer Membrane: Coarse-Grained Model Simulation....Pages 503-511
Density Functional Study of the Origin of the Strongly Delocalized Electronic Structure of the Cu A Site in Cytochrome c Oxidase....Pages 513-524
The Potentials of the Atoms around Mg 2+ in the H-ras GTP and GDP Complexes....Pages 525-543
Molecular Dynamics Study of Glutathione S-Transferase: Structure and Binding Character of Glutathione....Pages 545-553
Designing the Binding Surface of Proteins to Construct Nano-fibers....Pages 555-567
Back Matter....Pages 569-572