637 results on '"Kästner, Johannes"'
Search Results
102. The unexpected crystal structure of thallium(I) tricyanomethanide Tl[C(CN)3]
103. Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment
104. Exploring chemical and conformational spaces by batch mode deep active learning
105. Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units
106. Chapter 6. Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular Simulations
107. Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr).
108. Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion
109. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments
110. Frontispiece: Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions
111. Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions
112. Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes
113. Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO
114. Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments
115. Interlayer Interactions as Design Tool for Large-Pore COFs
116. Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches
117. Quantitative Distinction between Noble Metals Located in Mesopores from Those on the External Surface
118. Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study
119. Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations
120. 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
121. Grain-Surface Hydrogen-Addition Reactions as a Chemical Link Between Cold Cores and Hot Corinos: The Case of H2CCS and CH3CH2SH.
122. Interlayer Interactions as Design Tool for Large-Pore COFs
123. Hydrogenation of small aromatic heterocycles at low temperatures
124. Exploration of transferable and uniformly accurate neural network interatomic potentials using optimal experimental design
125. Comment on “Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4”
126. The unexpected crystal structure of thallium(I) tricyanomethanide Tl[C(CN)3].
127. Computational Study of the Hydrogenation Sequence of the Phosphorous Atom on Interstellar Dust Grains
128. 3D Sub-Nanometer Analysis of Glucose in an Aqueous Solution by Cryo-Atom Probe Tomography
129. Highly Active Cooperative Lewis Acid—Ammonium Salt Catalyst for the Enantioselective Hydroboration of Ketones
130. Ruthenium‐Catalyzed Secondary Amine Formation Studied by Density Functional Theory
131. Rate constants from instanton theory via a microcanonical approach.
132. Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach
133. Gas-phase spectroscopic characterization of neutral and ionic polycyclic aromatic phosphorus heterocycles (PAPHs)
134. Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – II. Diffusion.
135. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.
136. Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – I. adsorption and desorption
137. Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT
138. Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions
139. Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst
140. Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine
141. Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression
142. Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide
143. Efficient Production of S8 in Interstellar Ices: The Effects of Cosmic-Ray-driven Radiation Chemistry and Nondiffusive Bulk Reactions
144. Adsorption of H2on amorphous solid water studied with molecular dynamics simulations
145. New copper(II) complexes with (Z)-N´-{(2-hydroxynapthalen-1-yl}methylene)acetohydrazide]: X-ray structure, Hirshfeld analysis, X-Band electron paramagnetic resonance spectra, TD-DFT calculations and superoxide dismutase mimetic activity
146. Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes
147. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search
148. Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO.
149. Instanton Rate Constant Calculations Using Interpolated Potential Energy Surfaces in Nonredundant, Rotationally and Translationally Invariant Coordina
150. Low-Temperature Kinetic Isotope Effects in CH3OH + H → CH2OH + H2 Shed Light on the Deuteration of Methanol in Space
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.