Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics: Selected Proceedings of Qscp-XXI (Vancouver, Bc, Canada, July 2016)

ISBN-13: 9783030090289 / Angielski / Miękka / 2018 / 407 str.

Yan A. Wang; Mark Thachuk; Roman Krems

Spis treści

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

Blurb

This edited, multi-author volume contains selected, peer–reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016. 

This book is primarily aimed at scholars, researchers and graduate students working at universities and scientific laboratories and interested in the structure, properties, dynamics and spectroscopy of atoms, molecules, biological systems and condensed matter.