Arruda, Lucas M.; Ali, Md. Ehesan; Bernien, Matthias; Hatter, Nino; Nickel, Fabian; Kipgen, Lalminthang; Hermanns, Christian F.; Bißwanger, Timo; Loche, Philip; Heinrich, Benjamin W.; Franke, Katharina J.; Oppeneer, Peter M.; Kuch, Wolfgang
Surface-orientation- and ligand-dependent quenching of the spin magnetic moment of Co porphyrins adsorbed on Cu substrates
Phys. Chem. Chem. Phys.
2020
22
12688-12696

Elgabarty, Hossam; Kampfrath, Tobias; Bonthuis, Douwe Jan; Balos, Vasileios; Kaliannan, Naveen Kumar; Loche, Philip; Netz, Roland R.; Wolf, Martin; Kühne, Thomas D.; Sajadi, Mohsen
Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
Science Advances
2020
6
17

Loche, Philip; Ayaz, Cihan; Wolde-Kidan, Amanuel; Schlaich, Alexander; Netz, Roland R.
Universal and Nonuniversal Aspects of Electrostatics in Aqueous Nanoconfinement
The Journal of Physical Chemistry B
2020
124
21
4365-4371

Kanduč, Matej; Schneck, Emanuel; Loche, Philip; Jansen, Steven; Schenk, H. Jochen; Netz, Roland R.
Cavitation in lipid bilayers poses strict negative pressure stability limit in biological liquids
Proceedings of the National Academy of Sciences
2020
117
20
10733-10739

Carlson, Shane; Brünig, Florian N.; Loche, Philip; Bonthuis, Douwe Jan; Netz, Roland R.
Exploring the Absorption Spectrum of Simulated Water from MHz to Infrared
The Journal of Physical Chemistry A
2020
124
27
5599-5605

dos Santos, Alexandre P.; Uematsu, Yuki; Rathert, Alexander; Loche, Philip; Netz, Roland R.
Consistent description of ion-specificity in bulk and at interfaces by solvent implicit simulations and mean-field theory
The Journal of Chemical Physics
2020
153
3

Sandström, Hilda
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

Sandström, H.; Rahm, M.
Can polarity-inverted membranes self-assemble on Titan?
Science Advances
2020
6
4
eaax0272

Monasterial, Abigale P.; Hinderks, Calla A.; Viriyavaree, Songkun; Montemore, Matthew M.
When more is less: Nonmonotonic trends in adsorption on clusters in alloy surfaces
The Journal of Chemical Physics
2020
153
11

Lehtomäki, Jouko;Li, Jingrui;Rinke, Patrick
Boron doping in gallium oxide from first principles
Journal of Physics Communications 2020-12
2020
4
12
125001