637 results on '"Kästner, Johannes"'
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252. Theoretische Chemie 2010
253. Locating Instantons in Many Degrees of Freedom
254. Inside Cover: Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space (Angew. Chem. Int. Ed. 40/2010)
255. Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space
256. Tunneln von Wasserstoffatomen kann zur Bildung von H2 im Weltraum beitragen
257. Innentitelbild: Tunneln von Wasserstoffatomen kann zur Bildung von H2 im Weltraum beitragen (Angew. Chem. 40/2010)
258. The ribosome catalyzes peptide bond formation by providing high ionic strength
259. Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations
260. Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics
261. DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
262. An embedded cluster study of the formation of water on interstellar dust grains
263. Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding
264. Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory
265. Influenceof the Environment on the Oxidative Deaminationof p-Substituted Benzylamines in MonoamineOxidase.
266. N2 Binding to the FeMo-Cofactor of Nitrogenase.
267. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction
268. Towards an Understanding of the Workings of Nitrogenase from DFT Calculations
269. Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory
270. Electronic Structure Methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method.
271. Corrigendum: Quantitative Distinction between Noble Metals Located in Mesopores from those on the External Surface.
272. Fe or FeNO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)3(NO)]−-Catalyzed Cloke-Wilson Rearrangement.
273. Theory and simulation of atom tunneling in chemical reactions.
274. Chem Shell-a modular software package for QM/ MM simulations.
275. TunnelingAbove the Crossover Temperature.
276. ReactionMechanism of Monoamine Oxidase from QM/MMCalculations.
277. How maltose influences structural changes to bind to maltose-binding protein: Results from umbrella sampling simulation.
278. Role of Tunneling in theEnzyme Glutamate Mutase.
279. A Framework and Benchmark for Deep Batch Active Learning for Regression.
280. Tunneln von Wasserstoffatomen kann zur Bildung von H2 im Weltraum beitragen.
281. Frontispiece: Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions.
282. Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr).
283. Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study.
284. Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H2CCS and CH3CH2SH
285. A New Tabu-Search-Based Algorithm for Solvation of Proteins
286. Tunneln von Wasserstoffatomen kann zur Bildung von H2im Weltraum beitragen
287. Unraveling the Role of the Tyrosine Tetrad from the Binding Site of the Epigenetic Writer MLL3 in the Catalytic Mechanism and Methylation Multiplicity.
288. Radiation chemistry in astrochemical models: From the laboratory to the ISM.
289. Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space.
290. Rate constants from instanton theory via a microcanonical approach.
291. Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion.
292. Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments
293. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
294. Hydrogen‐Atom Tunneling Could Contribute to H2Formation in Space
295. Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – I. adsorption and desorption.
296. Predicting properties of periodic systems from cluster data: A case study of liquid water.
297. Are different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?
298. Unfolding of DNA by co-solutes: insights from Kirkwood-Buff integrals and transfer free energies.
299. Inside Cover: Hydrogen-Atom Tunneling Could Contribute to H2 Formation in Space (Angew. Chem. Int. Ed. 40/2010).
300. Innentitelbild: Tunneln von Wasserstoffatomen kann zur Bildung von H2 im Weltraum beitragen (Angew. Chem. 40/2010).
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