DOIAbstract
No matter how complex a model or a theory is, in the end, it is a simpler representation of reality based on our interpretations of how reality works. Consequently, the models we use might not always be either correct or accurate. However, time has shown that employing models and computations together with experimental data can provide useful information on fundamental mechanisms of the systems under study and validate or disprove proposed theories, when experiments or logic alone fail. The aim of this thesis was to study different nanomaterials and chemical compounds and obtain high resolution computational results on their structural and thermodynamic properties
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