Problem Solving in Computational Molecular Science

Chapter 2 Quantum-Chemical Models

Chapter 3 Practical Ab Initio Methods for Molecular Electronic Structure Studies. I. An Overview

Chapter 4 Practical Ab Initio Methods for Molecular Electronic Structure Studies. II. Finite Basis Sets and the Algebraic Approximation

Chapter 5 Practical AB Initio Methods for Molecular Electronic Structure Studies. III. Molecular Integrals Over Gaussian-Type Functions

Chapter 6 Practical Ab Initio Methods for Molecular Electronic Structure Studies. IV. Relativistic Many-Body Perturbation Theory

Chapter 7 Models for Simulating Molecular Properties in Condensed Systems

Chapter 8 On Calculating the Electronic Spectroscopy of Very Large Molecules

Chapter 9 Fine and Hyperfine Structure

Chapter 10 Molecular Properties and Spectra in Solution

Chapter 11 Molecular Simulation – A Primer

Chapter 12 Chemical Reactions in Bulk and on Surfaces