185 results on '"Kästner, Johannes"'
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2. Self-Diffusion of Acetonitrile in a Covalent Organic Framework: Simulation and Experiment
3. Quantum Tunneling in Computational Catalysis and Kinetics: Is it Really Important?
4. Machine Learning-Driven Investigation of the Structure and Dynamics of the BMIM-BF₄ Room Temperature Ionic Liquid
5. The Reduction Behavior of Sulfurized Polyacrylonitrile (SPAN) in Lithium-Sulfur Batteries using a Carbonate Electrolyte: A Computational Study
6. Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials
7. Neutral and Cationic Molybdenum Imido Alkylidene Cyclic Alkyl Amino Carbene (CAAC) Complexes for Olefin Metathesis
8. Kooperative Lewis‐Säure‐1,2,3‐Triazolium‐Aryloxid‐Katalyse: Addition von Pyrazolonen an Nitroolefine als Zugang zu Diaminoamiden
9. Cooperative Lewis Acid‐1,2,3‐Triazolium‐Aryloxide Catalysis: Pyrazolone Addition to Nitroolefins as Entry to Diaminoamides
10. Performance of two complementary machine-learned potentials in modelling chemically complex systems
11. Chapter 7. Instanton Theory to Calculate Tunnelling Rates and Tunnelling Splittings
12. 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
13. How Solid Surfaces Control Stability and Interactions of Supported Cationic CuI(dppf) Complexes─A Solid-State NMR Study
14. Positioning of grid points for spanning potential energy surfaces—How much effort is really needed?
15. Processing of hydroxylamine, NH2OH, an important prebiotic precursor, on interstellar ices
16. Oxo‐Bridged Zr Dimers as Well‐defined Models of Oxygen Vacancies on ZrO 2
17. A Practical and Robust Zwitterionic Cooperative Lewis Acid/Acetate/Benzimidazolium Catalyst for Direct 1,4‐Additions
18. Ein praktikabler und robuster zwitterionischer kooperativer Lewis‐Säure‐/Acetat‐/Benzimidazolium‐Katalysator für direkte 1,4‐Additionen
19. 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
20. Sulfur‐Composites Derived from Poly(acrylonitrile) and Poly(vinylacetylene) – A Comparative Study on the Role of Pyridinic and Thioamidic Nitrogen
21. Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries
22. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 via phosphine-based solid-state NMR probe molecules
23. Gas-phase C60Hn+q (n = 0–4, q = 0,1) fullerenes and fulleranes: spectroscopic simulations shed light on cosmic molecular structures
24. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis
25. Transfer learning for chemically accurate interatomic neural network potentials
26. The reactivity of pyridine in cold interstellar environments: The reaction of pyridine with the CN radical
27. Exploring the limits of machine-learned potentials for chemically complex multicomponent systems
28. Unraveling the Role of the Tyrosine Tetrad from the Binding Site of the Epigenetic Writer MLL3 in the Catalytic Mechanism and Methylation Multiplicity
29. Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields
30. Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H2CCS and CH3CH2SH
31. Status and Direction of Atom Probe Analysis of Frozen Liquids
32. Stable Cycling of Room‐Temperature Sodium‐Sulfur Batteries Based on an In Situ Crosslinked Gel Polymer Electrolyte
33. Influence of layer slipping on adsorption of light gases in covalent organic frameworks: A combined experimental and computational study
34. Predicting properties of periodic systems from cluster data: A case study of liquid water
35. Corrigendum: Quantitative Distinction between Noble Metals Located in Mesopores from Those on the External Surface
36. The unexpected crystal structure of thallium(I) tricyanomethanide Tl[C(CN)3]
37. Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment
38. Exploring chemical and conformational spaces by batch mode deep active learning
39. Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units
40. Chapter 6. Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations
41. Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion
42. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
43. Frontispiece: Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions
44. Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions
45. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes
46. Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO
47. A sodium bis(perfluoropinacol) borate-based electrolyte for stable, high-performance room temperature sodium-sulfur batteries based on sulfurized poly(acrylonitrile)
48. Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments
49. Interlayer Interactions as Design Tool for Large-Pore COFs
50. Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches
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