44 results on '"Kästner, Johannes"'
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2. Self-Diffusion of Acetonitrile in a Covalent Organic Framework: Simulation and Experiment
3. How Solid Surfaces Control Stability and Interactions of Supported Cationic CuI(dppf) Complexes─A Solid-State NMR Study
4. Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields
5. Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H2CCS and CH3CH2SH
6. Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment
7. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
8. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes
9. Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO
10. Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments
11. Interlayer Interactions as Design Tool for Large-Pore COFs
12. Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches
13. Interlayer Interactions as Design Tool for Large-Pore COFs
14. Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach
15. Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT
16. Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions
17. Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst
18. Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression
19. Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes
20. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search
21. Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space
22. Alcohols on the Rocks: Solid-State Formation in a H3CC≡CH + OH Cocktail under Dark Cloud Conditions
23. Formation of Acetaldehyde on CO-Rich Ices
24. Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design
25. Gaussian Process Regression for Transition State Search
26. Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble
27. Dual-Level Approach to Instanton Theory
28. Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium
29. Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface
30. Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations
31. Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase
32. Tunneling Above the Crossover Temperature
33. Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations
34. A Quadratically-Converging Nudged Elastic Band Optimizer
35. A New Tabu-Search-Based Algorithm for Solvation of Proteins
36. Role of Tunneling in the Enzyme Glutamate Mutase
37. Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling
38. The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations
39. Locating Instantons in Many Degrees of Freedom
40. DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
41. Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding
42. Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory
43. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction
44. Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory
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