74 results on '"Kästner, Johannes"'
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2. Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly.
3. Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N‑Heterocyclic Carbene Complexes.
4. Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices.
5. How Solid Surfaces Control Stability and Interactions of Supported Cationic CuI(dppf) ComplexesA Solid-State NMR Study.
6. Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields.
7. Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H2CCS and CH3CH2SH.
8. Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment.
9. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.
10. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes.
11. Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO.
12. Charge Distribution in Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach.
13. Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions.
14. Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Catalyst.
15. Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression.
16. Molybdenum and Tungsten Alkylidyne Complexes Containing Mono‑, Bi‑, and Tridentate N‑Heterocyclic Carbenes.
17. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search.
18. Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space.
19. Alcohols on the Rocks: Solid-State Formation in a H3CC CH + OH Cocktail under Dark Cloud Conditions.
20. Formation of Acetaldehyde on CO-Rich Ices.
21. Proton Affinities of N‑Heterocyclic Olefins and Their Implications for Organocatalyst Design.
22. Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium.
23. Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.
24. Influenceof the Environment on the Oxidative Deaminationof p-Substituted Benzylamines in MonoamineOxidase.
25. TunnelingAbove the Crossover Temperature.
26. ReactionMechanism of Monoamine Oxidase from QM/MMCalculations.
27. Role of Tunneling in theEnzyme Glutamate Mutase.
28. The Fragmentation - Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations.
29. Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory.
30. Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory.
31. How Solid Surfaces Control Stability and Interactions of Supported Cationic Cu I (dppf) Complexes─A Solid-State NMR Study.
32. Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H 2 CCS and CH 3 CH 2 SH.
33. Carbon Atom Reactivity with Amorphous Solid Water: H 2 O-Catalyzed Formation of H 2 CO.
34. Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments.
35. Interlayer Interactions as Design Tool for Large-Pore COFs.
36. Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches.
37. Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT.
38. Low-Temperature Kinetic Isotope Effects in CH 3 OH + H → CH 2 OH + H 2 Shed Light on the Deuteration of Methanol in Space.
39. Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble.
40. Gaussian Process Regression for Transition State Search.
41. Dual-Level Approach to Instanton Theory.
42. Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H 2 S → H 2 + HS in the Interstellar Medium.
43. Influence of the environment on the oxidative deamination of p-substituted benzylamines in monoamine oxidase.
44. Tunneling above the crossover temperature.
45. Reaction mechanism of monoamine oxidase from QM/MM calculations.
46. A Quadratically-Converging Nudged Elastic Band Optimizer.
47. A New Tabu-Search-Based Algorithm for Solvation of Proteins.
48. Role of tunneling in the enzyme glutamate mutase.
49. Deuterium enrichment of interstellar methanol explained by atom tunneling.
50. Locating Instantons in Many Degrees of Freedom.
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