Browsing Institutt for kjemi by Author "van Erp, Titus"
Now showing items 1-5 of 5
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Accelerating the understanding of chemistry: with path-sampling and human understandable machine learning algorithms
Roet, Sander Johannes Simon (Doctoral theses at NTNU;2022:289, Doctoral thesis, 2022)Understanding chemistry is essential for the optimization of reactions and the development of new reactions. Chemical reactions can be investigated by simulations without wasting any precious materials or be influenced by ... -
From data analysis to molecular understanding
Kiær, Henrik (Master thesis, 2020)Tolkning av resultater og data fra molekylære simuleringer kan være svært krevende. Simuleringene kan ofte produsere mange terabyte av data med mange dimensjoner av høyt korrelerte deskriptorer. For å bedre tolke og behandle ... -
Investigation of a parameter-free density estimation to analyze complex mechanisms using PyRETIS
Gayet, Stevie (Master thesis, 2021) -
Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics
Aarøen, Ola (Master thesis, 2016)Path sampling techniques have been shown to be very efficient tools to study rare events in chemical reaction simulations. Sampling techniques are useful when looking at fairly simple reactions as the breaking of a bond ... -
Simulating the unwinding of DNA - Method development, application and didactic dissemination.
Dahlen, Oda (Doctoral theses at NTNU;2019:13, Doctoral thesis, 2019)Understanding diseases related to DNA requires insight into the nature of DNA dynamics, specifically how the dynamics affects the equilibrium properties. The mesoscopic Peyrard-Bishop-Dauxois model has been able to ...