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Quantum Systems in Chemistry and Physics Progress in Methods and Applications
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- ISBN: 9789400752979
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XXI, 572 p. 192 illus., 68 illus. in color. online resource. - Publisher: Dordrecht : Springer Netherlands : 2012.
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| Subject: | Chemistry Chemistry, Physical organic Quantum theory Chemistry Theoretical and Computational Chemistry Physical Chemistry Quantum Physics Condensed Matter Physics |
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PART I. Fundamental Theory | ||
| The Relativistic Kepler Problem and Gödelâs Paradox | ||
| "The Dirac Electron: Spin, Zitterbewegung, the Compton Wavelength, and the Kinetic Foundation of Rest Mass" | ||
| Molecular Parity Violation and Chirality: the Asymmetry of Life and the Symmetry Violations of Physics | ||
| PART II. Molecular Processes | ||
| Application of Density Matrix Method to Ultrafast Processes | ||
| Quantum Master Equation Study of Electromagnetically Induced Transparency in Dipole-Coupled Dimer Models | ||
| Laser-Induced Electronic and Nuclear Coherent Motions in Chiral Aromatic Molecules | ||
| Simulation of Nuclear Dynamics of C60: from Vibrational Excitation by Near-IR Femtosecond Laser Pulses to Subsequent Nanosecond Rearrangement and Fragmentation | ||
| Systematics and Prediction in Franck-Condon Factors | ||
| Electron Momentum Distribution and Atomic Collisions | ||
| Ab initio Path Integral Molecular Dynamics: Simulations of F2Hâ and F2H+ | ||
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| Relativistic Energy Approach to Cooperative Electron ï§-Nuclear Processes: NEET Effect | ||
| Advanced Relativistic Energy Approach to Radiative Decay Processes in Multielectron Atoms and Multicharged Ions | ||
| PART III. Molecular Structure | ||
| "Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field using the Free-Complement Method" | ||
| Description of Core Ionized and Excited States by Density Functional Theory and Time-Dependent Density Functional Theory | ||
| Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory | ||
| Ab-initio study of the Potential Energy Surface and Stability of the Li2+(X2Σg+) Alkali Dimer in Interaction with the Xenon Atom | ||
| Validation of Quantum Chemical Calculations for Sulfonamide Geometrical Parameters | ||
| Approximate Spin Projection for Geometry Optimization of Biradical Systems â Case Studies of Through-Space and Through-Bond Systems | ||
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| PART IV. Molecular Properties | ||
| DFT Calculations of the Hetero-Junction Effect for Precious Metal Cluster Catalysts | ||
| Luminescence Wavelengths and Energy Level Structure of Binuclear Copper Complexes and Related Metal Complexes | ||
| Valence XPS, IR, and Solution 13C NMR Spectral Analysis of Representative Polymers by Quantum Chemical Calculations | ||
| PART V. Condensed Matter | ||
| Quantum Decoherence at the Femtosecond Level in Liquids and Solids Observed in Neutron Compton Scattering | ||
| Variational Path Integral Molecular Dynamics Study of Small Para-Hydrogen Clusters | ||
| Origin of Antiferromagnetism in Molecular and Periodic Systems in the Original KohnïSham Local Density Approximation | ||
| Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory | ||
| Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism | ||
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| Depth Profile Assignments of nm and mm Orders by Quantum Chemical Calculations for Chitosan Films Modified by Kr+ Beam Bombardment | ||
| PART VI. Biosystems | ||
| Color Tuning in Human Cone Visual Pigments: the Role of the Protein Environment | ||
| Free Energy of Cell-Penetrating Peptide through Lipid Bilayer Membrane: Coarse-Grained Model Simulation | ||
| Density Functional Study of the Origin of the Strongly Delocalized Electronic Structure of the CuA Site in Cytochrome c Oxidase | ||
| The Potentials of the Atoms around Mg2+ in the H-ras GTP and GDP Complexes | ||
| Molecular Dynamics Study of Glutathione S-Transferase: Structure and Binding Character of Glutathione | ||
| Designing the Binding Surface of Proteins to Construct Nano-Fibers.. | ||
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