Quantum Systems in Chemistry and Physics : Progress in Methods and Applications
Quantum Systems in Chemistry and Physics: Progress in Methods and Applications is a collection of 33 selected papers from the scientific contributions presented at the 16th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), held at Ishikawa Prefecture Museum of Art in Kan...
Salvato in:
| Autore principale: | |
|---|---|
| Altri autori: | , , , |
| Natura: | Livre numérique |
| Lingua: | Anglais |
| Pubblicazione: |
Dordrecht :
Springer Netherlands
[20..].
Cham : Springer Nature |
| Edizione: | 1st ed. 2012. |
| Serie: | Progress in Theoretical Chemistry and Physics
26 |
| Accesso online: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Nota: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Quantum Systems in Chemistry and Physics, Progress in Methods and Applications, Dordrecht, Springer Netherlands, Springer, 2012, 1 vol. (572 p.), Progress in Theoretical Chemistry and Physics, 978-94-007-5296-2 • Quantum Systems in Chemistry and Physics, Texte imprimé, 9789400752986 • Quantum Systems in Chemistry and Physics, Texte imprimé, 9789400792876 |
Sommario:
- PART I. Fundamental Theory The Relativistic Kepler Problem and Gödel s 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 F2H and F2H+ Relativistic Energy Approach to Cooperative Electron -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+(X2 g+) 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 Case Studies of Through-Space and Through-Bond Systems 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 Kohn Sham 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 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