Development of Advanced Simulation Methods: The Predictive Power -- Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics -- Assessing The Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels -- Modelling Electrochemical Processes and Defects in Semiconductor Materials Through Constant Fermi Level Ab Initio Molecular Dynamics -- Controlling the Complexity of First Principles Simulations of Materials via Large Scale Wavelet-Based Density Functional Theory -- Elastic Properties of Materials -- Amorphous Sn-Ti Oxides: New Insights from Self-Consistent Hybrid Functional Calculations -- Recent Advances in Molecular Dynamics and Monte Carlo Simulations of Transport Properties of Materials -- Diffusion Kinetics and Binary Liquid Alloys with Demixing Tendency: Case Study on Cu-Ag Melts -- Kinetic and Thermodynamic Contributions into Interdiffusion in Ni-Zr Melts Assessed by Atomistic Simulations -- Advanced Monte Carlo Simulations for Ion Channeling Analysis of Defects In Crystals -- Recent Progress in Electronic Transport and Device Simulation, Optical Properties -- Electronic and Optical Properties of Polypyrrole as Toxic Gas Sensor -- Bandstructure Engineering in Half-Heuslers to Improve their Thermoelectric Power Factor -- Modelling the Coulomb Blockade Effect in the Metal-Insulator-Semiconductor Tunnel Diode -- Surfaces, Interfaces in Low-Dimensional Systems -- Investigation of Electronic Properties in Graphene - Hexagonal Boron Nitride Nanoflakes by Machine Learning Techniques -- Hydrogen in Silicon: Evidence of Multiple Independent States -- Rational Design of Biointerfaces: A Computational Approach.