343 results on '"Kästner, Johannes"'
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2. Performance of two complementary machine-learned potentials in modelling chemically complex systems
3. Influence of layer slipping on adsorption of light gases in covalent organic frameworks: A combined experimental and computational study
4. In-depth exploration of catalytic sites on amorphous solid water: I. The astrosynthesis of aminomethanol.
5. A sodium bis(perfluoropinacol) borate-based electrolyte for stable, high-performance room temperature sodium-sulfur batteries based on sulfurized poly(acrylonitrile)
6. Positioning of grid points for spanning potential energy surfaces—How much effort is really needed?
7. New copper(II) complexes with (Z)-N′-{(2-hydroxynaphthalen-1-yl}methylene)acetohydrazide]: X-ray structure, Hirshfeld analysis, X-band electron paramagnetic resonance spectra, TD-DFT calculations and superoxide dismutase mimetic activity
8. Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment.
9. Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly.
10. Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N‑Heterocyclic Carbene Complexes.
11. Unfolding of DNA by co-solutes: insights from Kirkwood–Buff integrals and transfer free energies
12. Particle methods in natural science and engineering
13. Copper coordination in formylglycine generating enzymes
14. Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide
15. Predicting properties of periodic systems from cluster data: A case study of liquid water.
16. Gas-phase C60Hn+q (n = 0–4, q = 0,1) fullerenes and fulleranes: spectroscopic simulations shed light on cosmic molecular structures.
17. Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis.
18. Cooperative Lewis Acid‐1,2,3‐Triazolium‐Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides.
19. Kooperative Lewis‐Säure‐1,2,3‐Triazolium‐Aryloxid‐Katalyse: Addition von Pyrazolonen an Nitroolefine als Zugang zu Diaminoamiden.
20. Use of the N–O Bonds in N -Mesyloxyamides and N -Mesyloxyimides To Gain Access to 5-Alkoxy-3,4-dialkyloxazol-2-ones and 3-Hetero-Substituted Succinimides: A Combined Experimental and Theoretical Study.
21. Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices.
22. Reaction Mechanism of the Bicopper Enzyme Peptidylglycine α-Hydroxylating Monooxygenase
23. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis.
24. Processing of hydroxylamine, NH2OH, an important prebiotic precursor, on interstellar ices.
25. How Solid Surfaces Control Stability and Interactions of Supported Cationic CuI(dppf) ComplexesA Solid-State NMR Study.
26. A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand.
27. Oxo‐Bridged Zr Dimers as Well‐defined Models of Oxygen Vacancies on ZrO2.
28. A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4‐Additions.
29. Ein praktikabler und robuster zwitterionischer kooperativer Lewis‐Säure‐/Acetat‐/Benzimidazolium‐Katalysator für direkte 1,4‐Additionen.
30. Sulfur‐Composites Derived from Poly(acrylonitrile) and Poly(vinylacetylene) – A Comparative Study on the Role of Pyridinic and Thioamidic Nitrogen.
31. Transfer learning for chemically accurate interatomic neural network potentials.
32. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules.
33. Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr).
34. Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units.
35. Unraveling the Role of the Tyrosine Tetrad from the Binding Site of the Epigenetic Writer MLL3 in the Catalytic Mechanism and Methylation Multiplicity.
36. Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields.
37. Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H2CCS and CH3CH2SH.
38. Stable Cycling of Room‐Temperature Sodium‐Sulfur Batteries Based on an In Situ Crosslinked Gel Polymer Electrolyte.
39. Status and Direction of Atom Probe Analysis of Frozen Liquids.
40. Comment on “Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4”
41. The unexpected crystal structure of thallium(I) tricyanomethanide Tl[C(CN)3].
42. Rate constants from instanton theory via a microcanonical approach.
43. Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion.
44. Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment.
45. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.
46. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes.
47. Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions.
48. Quantitative Distinction between Noble Metals Located in Mesopores from Those on the External Surface.
49. Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO.
50. Exploration of transferable and uniformly accurate neural network interatomic potentials using optimal experimental design.
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