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Chapter 3
Applied Methods
3.1
Schrödinger-Poisson Solver
3.2
From Rates to Degradation Curves
3.3
Density Functional Theory
3.3.1
Introduction
3.3.2
The Basic Concepts of DFT
3.3.3
Simulation Details
3.4
Empirical Potential Molecular Dynamics
3.4.1
Fundamentals of Molecular Dynamics
3.4.2
Procedure for Structure Generation
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