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Theory and Simulation in Physics for Materials Applications

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Cover of 'Theory and Simulation in Physics for Materials Applications'

Table of Contents

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    Book Overview
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    Chapter 1 Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics
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    Chapter 2 Assessing the Versatility of Molecular Modelling as a Strategy for Predicting Gas Adsorption Properties of Chalcogels
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    Chapter 4 Enhancing the Flexibility of First Principles Simulations of Materials via Wavelets
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    Chapter 5 Self-consistent Hybrid Functionals: What We’ve Learned So Far
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    Chapter 7 Diffusion Kinetics in Binary Liquid Alloys with Ordering and Demixing Tendencies
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    Chapter 8 Advanced Monte Carlo Simulations for Ion-Channeling Studies of Complex Defects in Crystals
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    Chapter 9 Electronic and Optical Properties of Polypyrrole as a Toxic Carbonyl Gas Sensor
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    Chapter 10 Thermoelectric Power Factor Under Strain-Induced Band-Alignment in the Half-Heuslers NbCoSn and TiCoSb
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    Chapter 11 Prediction of Energy Gaps in Graphene—Hexagonal Boron Nitride Nanoflakes Using Artificial Neural Networks
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    Chapter 13 Architecture and Function of Biohybrid Solar Cell and Solar-to-Fuel Nanodevices
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    Chapter 14 Mathematical Modeling of the Kinetics of Counter Diffusion During the Formation of Boron-Containing Coatings on Steels
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