Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

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