637 results on '"Kästner, Johannes"'
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152. Alcohols on the Rocks: Solid-State Formation in a H3CC≡CH + OH Cocktail under Dark Cloud Conditions
153. Formation of Acetaldehyde on CO-Rich Ices
154. Radiation chemistry in astrochemical models: From the laboratory to the ISM
155. Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design
156. Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source
157. Silicate-mediated interstellar water formation: a theoretical study
158. Free energy reaction root mapping of alanine tripeptide in water
159. Gaussian Process Regression for Transition State Search
160. Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble
161. Gas-phase spectroscopic characterization of neutral and ionic polycyclic aromatic phosphorus heterocycles (PAPHs).
162. Nudged-elastic band used to find reaction coordinates based on the free energy.
163. Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2-Type Mechanism
164. Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2+ HS in the Interstellar Medium
165. Adsorption of H2 on amorphous solid water studied with molecular dynamics simulations.
166. Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space.
167. HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid
168. Dual-Level Approach to Instanton Theory
169. Gaussian process regression for geometry optimization
170. Potential energy surface interpolation with neural networks for instanton rate calculations
171. The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights
172. Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase
173. Umbrella integration with higher-order correction terms.
174. Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature.
175. Doppelt regioselektive asymmetrische C-Allylierung von Isoxazolinonen: Iridium-katalysierte N-Allylierung mit nachfolgender Aza-Cope-Umlagerung
176. Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement
177. Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium
178. Tunneling Rate Constants for H2CO+H on Amorphous Solid Water Surfaces
179. C(sp3 )−H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?
180. High Oxidation State Molybdenum N -Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity
181. Umbrella integration in two or more reaction coordinates.
182. Superlinearly converging dimer method for transition state search.
183. Analysis of the statistical error in umbrella sampling simulations by umbrella integration.
184. Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”.
185. Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase.
186. An anionic molybdenum amidato bisalkyl alkylidyne complex
187. Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction
188. Instanton rate constant calculations close to and above the crossover temperature
189. Atom Tunneling in the Water Formation Reaction H2 + OH → H2O + H on an Ice Surface
190. Erratum: “Reaction rates and kinetic isotope effects of H2 + OH → H2O + H” [J. Chem. Phys. 144, 174303 (2016)]
191. On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways
192. Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage
193. Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations
194. Hydrogenation and Deuteration of C2H2and C2H4on Cold Grains: A Clue to the Formation Mechanism of C2H6with Astronomical Interest
195. An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes
196. Ein Aluminium‐Fluorid‐Komplex mit gekoppelter Ammonium‐Einheit als außergewöhnlich aktiver kooperativer Katalysator in der asymmetrischen Carboxycyanierung von Aldehyden
197. Cover Picture: Asymmetric Ketone Reduction by Imine Reductases (ChemBioChem 3/2017)
198. Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory
199. Asymmetric Ketone Reduction by Imine Reductases
200. Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2Shed Light on the Deuteration of Methanol in Space
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