Tabla de Contenidos: “…An outline of what computational chemistry is all about -- The concept of the potential energy surface -- Molecular mechanics -- Introduction to quantum mechanics in computational chemistry -- Ab initio calculations -- Semiempirical calculations -- Density functional calculations -- Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals -- Selected literature highlights, books, websites, software and hardware.…”

Tabla de Contenidos: “…Energy surfaces and kinetic analyses ; Experiments related to thermodynamics and kinetics ; Catalysis ; Organic reaction mechanisms, pt. 1: Reactions involving additions and/or eliminations ; Organic reaction mechanisms, pt. 2: Substitutions at aliphatic centers and thermal isomerizations/rearrangements ; Organotransition metal reaction mechanisms and catalysis ; Organic polymer and materials chemistry -- pt. 3. …”