18 results on '"Kästner, Johannes"'
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2. The Reduction Behavior of Sulfurized Polyacrylonitrile (SPAN) in Lithium-Sulfur Batteries using a Carbonate Electrolyte: A Computational Study
3. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules
4. Gas-phase C60Hn+q (n = 0–4, q = 0,1) fullerenes and fulleranes: spectroscopic simulations shed light on cosmic molecular structures
5. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis
6. Transfer learning for chemically accurate interatomic neural network potentials
7. Exploring chemical and conformational spaces by batch mode deep active learning
8. Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units
9. Adsorption of H2on amorphous solid water studied with molecular dynamics simulations
10. Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory
11. Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance
12. Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials
13. Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations
14. Fundamentals: general discussion
15. Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH
16. New methods: general discussion
17. Carbonylation of alkyl halides with [Fe(CO)3(NO)]−: in silico identification of a common intermediate
18. An embedded cluster study of the formation of water on interstellar dust grains
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