69 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. Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly
4. Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N‑Heterocyclic Carbene Complexes.
5. Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices.
6. How Solid Surfaces Control Stability and Interactions of Supported Cationic CuI(dppf) ComplexesA Solid-State NMR Study.
7. How Solid Surfaces Control Stability and Interactions of Supported Cationic CuI(dppf) Complexes─A Solid-State NMR Study
8. Determination of accessibility and spatial distribution of chiral Rh diene complexes immobilized on SBA-15 viaphosphine-based solid-state NMR probe moleculesElectronic supplementary information (ESI) available. CCDC 2195463. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d2cy01578a
9. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysisDedicated to Professor Wolfgang A. Herrmann on the occasion of his 75th birthday.Electronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3cy00381g
10. Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields.
11. Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H2CCS and CH3CH2SH.
12. Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields
13. Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment.
14. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.
15. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes.
16. Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO.
17. The unexpected crystal structure of thallium(I) tricyanomethanide Tl[C(CN)3]
18. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes
19. Interlayer Interactions as Design Tool for Large-Pore COFs
20. Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches
21. Charge Distribution in Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes: A Combined X‑ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach.
22. Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism
23. Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment
24. Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2+ HS in the Interstellar Medium
25. Stereoselective Ring Expansion Metathesis Polymerization with Cationic Molybdenum Alkylidyne N-Heterocyclic Carbene Complexes
26. Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions.
27. Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Catalyst.
28. Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression.
29. Molybdenum and Tungsten Alkylidyne Complexes Containing Mono‑, Bi‑, and Tridentate N‑Heterocyclic Carbenes.
30. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search.
31. Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space.
32. Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT
33. Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst
34. Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions
35. Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression
36. Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes
37. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search
38. Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2Shed Light on the Deuteration of Methanol in Space
39. Alcohols on the Rocks: Solid-State Formation in a H3CC CH + OH Cocktail under Dark Cloud Conditions.
40. Formation of Acetaldehyde on CO-Rich Ices.
41. Proton Affinities of N‑Heterocyclic Olefins and Their Implications for Organocatalyst Design.
42. Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium.
43. Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design
44. Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.
45. Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble
46. Gaussian Process Regression for Transition State Search
47. Dual-Level Approach to Instanton Theory
48. Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries
49. Influenceof the Environment on the Oxidative Deaminationof p-Substituted Benzylamines in MonoamineOxidase.
50. Electronic Structure Methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method.
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