ABSTRACT
Offering chapters written by experts in their fields, this two-volume set covers the major areas of research in theoretical chemistry. The books enable readers to learn how concepts from ab initio quantum chemistry, density functional theory (DFT), and molecular simulation can be used to describe, understand, and predict electronic structure, chemical reactivity, and dynamics. The first book focuses on the electronic structure and reactivity of many-electron systems, and the second book deals with the statistical mechanical treatment of collections of such systems.
Electronic Structure and Reactivity: Kinetic Energy Functionals of Electron Density and Pair Density. Quantum Adiabatic Switching and Supersymmetric Approach to Excited States of Nonlinear Oscillators. Isomorphic Local Hardness and Possible Local Version of Hard-Soft Acids-Bases Principle. Quantum Chemistry of Highly Symmetrical Molecules and Free-Space Clusters, Plus Almost Spherical Cages of C and B Atoms. Energy Functionals for Excited States. Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specific Multireference Perturbation Theory. Local Virial Theorem for Ensembles of Excited States. Information-Theoretic Probes of Chemical Bonds. Molecular Electrostatic Potentials: Some Observations. Extending the Domain of Application of Constrained Density Functional Theory to Large . Molecular Systems. Spin and Orbital Physics of Alkali Superoxides: p-Band Orbital Ordering. Electronic Stress with Spin Vorticity. Single Determinantal Approximations: Hartree-Fock, Optimized Effective Potential Theory, Density Functional Theory. Analysis of Generalized Gradient Approximation for Exchange Energy. Intermolecular Interactions through Energy Decomposition: A Chemist's Perspective. Perfectly Periodic Table of Elements in Nonrelativistic Limit of Large Atomic Number. Quantum Similarity. Electronic Excitation Energies of Molecular Systems from the Bethe-Salpeter Equation: Example of the H2 Molecule. Semiquantitative Aspects of Density-Based Descriptors and Molecular Interactions: A More Generalized Local Hard-Soft Acid-Base Principle. First-Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials. The Parameter I - A in Electronic Structure Theory. Uncertainty and Entropy Properties for Coulomb and Simple Harmonic Potentials Modified by ar2/1+br2. Statistical Mechanics: Theoretical Studies of Nucleation and Growth. Transport Properties
