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Quantum Chemical Exploration of Nitriles in Prebiotic Chemistry and Astrobiology
The Universe hosts countless different chemical environments, such as planets, moons, comets and the interstellar medium. The diverse pressures, temperatures and chemical compositions of these environments make a wide variety of processes possible. Knowledge about the chemical processes that occur in such remote locations is largely limited by what is observable by telescopes or site-specific missions. Gaining a deeper understanding of this chemistry is valuable when testing different hypotheses regarding the history and evolution of our Universe and can be important for informing the design of space missions. In this thesis we computationally evaluate the thermodynamic and kinetic stability of chemical structures that may be relevant to prebiotic chemistry, the chemistry that preceded life, and astrobiology. The thesis describes the use of steered molecular dynamics to study the formation of iminoacetonitrile, a hydrogen cyanide dimer and a proposed prebiotic intermediate. The mechanism of iminoacetonitrile formation is found to be consistent with an established hypothesis. However, the reaction is predicted to proceed over a timescale of several months near room temperature, two orders of magnitude slower than the rate of polymer appearance. Future studies into the reactivity of iminoacetonitrile are proposed to better delineate a comparison between theory and experiments. We investigate the plausibility for a different kind of membrane structure, the azotosome, to form in the frigid hydrocarbon lakes of Titan. Comparisons of the stability of azotosomes relative to the crystal structure of their building block acrylonitrile predict that self-assembly of such membranes is unlikely.
2020
When more is less: Nonmonotonic trends in adsorption on clusters in alloy surfaces
The Journal of Chemical Physics
2020
153
11
Boron doping in gallium oxide from first principles
Journal of Physics Communications 2020-12
2020
4
12
125001
Projective Preferential Bayesian Optimization
Proceedings of Machine Learning Research 2020
2020
Self-consistent-field ensembles of disordered Hamiltonians: Efficient solver and application to superconducting films
Physical Review B 2020-04
2020
101
14
Erratum: Data-Driven Materials Science: Status, Challenges, and Perspectives.
Advanced Science Band 7 Ausgabe 2 Seiten 1903667-1903667
(Weinheim, Baden-wurttemberg, Germany) Jan 2020-01
2020
DScribe: Library of descriptors for machine learning in materials science
Computer Physics Communications 2020-02
2020
247
106949
Accurate Absolute and Relative Core-Level Binding Energies from GW
The Journal of Physical Chemistry Letters 2020-02
2020
11
5
1840-1847
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
Scientific Data 2020-02
2020
7
1