Chapter 1 Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics

Chapter 2 Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels

Chapter 4 Enhancing the Flexibility of First Principles Simulations of Materials via Wavelets

Chapter 7 Diffusion Kinetics in Binary Liquid Alloys with Ordering and Demixing Tendencies

Chapter 8 Advanced Monte Carlo Simulations for Ion-Channeling Studies of Complex Defects in Crystals

Chapter 9 Electronic and Optical Properties of Polypyrrole as a Toxic Carbonyl Gas Sensor

Chapter 10 Thermoelectric Power Factor Under Strain-Induced Band-Alignment in the Half-Heuslers NbCoSn and TiCoSb

Chapter 11 Prediction of Energy Gaps in Graphene—Hexagonal Boron Nitride Nanoflakes Using Artificial Neural Networks

Chapter 13 Architecture and Function of Biohybrid Solar Cell and Solar-to-Fuel Nanodevices

Chapter 14 Mathematical Modeling of the Kinetics of Counter Diffusion During the Formation of Boron-Containing Coatings on Steels