Introduction to Quantum Chemistry

Quantum chemistry is a branch of theoretical chemistry that applies quantum mechanics and quantum field theory to address issues and problems in chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry. Quantum chemistry mathematically describes the fundamental behavior of matter at the molecular scale. This book explains the basic principles at a level introductory students can understand.Selected Contents: Introduction; Systematic Validation and Improvement of Quantum Chemistry Methods for the Prediction of Physical and Chemical Properties; Quantum Mechanical Calculation of Aqueous Uranium Complexes: Carbonate, Phosphate, Organic and Biomolecular Species; Chemical Accuracy in QM/MM Calculations on Enzyme-Catalysed Reactions; Comparison of Molecular Dynamics and Superfamily Spaces of Protein Domain Deformation; Capillary Electrophoresis for the Characterization of Quantum Dots after Non-Selective or Selective Bioconjugation with Antibodies for Immunoassay; Quantum Dots in Axillary Lymph Node Mapping: Biodistribution Study in Healthy Mice; Quantum Dot Labeling of Mesenchymal Stem Cells; Quantum Dots for Live Cell and In Vivo Imaging; Chemical Physics: The Standing of a Mature Discipline; Computational Molecular Modeling for Evaluating the Toxicity of Environmental Chemicals: Prioritizing Bioassay Requirements; Variations in the Electrostatic Landscape of Class II Human Leukocyte Antigen Molecule Induced by Modifications in the Myelin Basic Protein Peptide: A Theoretical Approach; Theoretical Study for High-Energy-Density Compounds Derived from Cyclophosphazene. IV. DFT Studies on 1,1-Diamino-3,3,5,5,7,7-hexaazidocyclotetraphosphazene and Its Isomers; The Investigation of Structure-Activity Relationships of Tacrine Analogues: Electronic-Topological Method; Glossary; Index