Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics (eBook)

Part I. Quantum Chemistry Methodology A Portal for Quantum Chemistry Data Based on the Semantic Web Matrix Elements for Explicitly-Correlated Atomic Wave Functions Effective Bond-Strength Indicators Advanced Relativistic Energy Approach in Electron Collisional Spectroscopy of Multicharged Ions in a Debye Plasma Relativistic Quantum Chemistry and Spectroscopy of Exotic Pionic Atomic Systems with Accounting for Strong Interaction Effects Part II. Molecular Structure and Dynamics  Difference of Chirality of the Electron Between Enantiomers of H2X2 A Crystallographic Review of Alkali Borate Salts and Ab initio Study of Borate Ions / Molecules An Ab initio Study of Boric Acid, Borate, and their Interconversion Construction of a Potential Energy Surface based on a Diabatic Model for Proton Transfer in Molecular Pairs Ab initio Investigations of Stable Geometries of the Atmospheric Negative Ion NO3-(HNO3)2 and its Monohydrate A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogen Small Rhodium Clusters: a HF and DFT Study - III Spectroscopy of Radiative Decay Processes in Heavy Rydberg Alkali Atomic Systems Enhancement Factors for Positron Annihilation on Valence and Core Orbitals of Noble-Gas Atoms Geometric Phase and Interference Effects in Ultracold Chemical Reactions Part III. Biochemistry and Biophysics  Adducts of Arzanol with Explicit Water Molecules: an Ab initio and DFT Study Computational Study of Jozimine A2, a Naphthylisoquinoline Alkaloid with Antimalarial Activity Part IV. Fundamental Theory  Functional Derivatives and Differentiability in Density-Functional Theory The Dirac Electron and Elementary Interactions: the Gyromagnetic Factor, Fine-Structure Constant, and Gravitational Invariant - Deviations from Whole Numbers A Simple Communication Hypothesis: the Process of Evolution Reconsidered