1,338 results on '"Kirchner, Barbara"'
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252. Pnicogen Bonds: A New Molecular Linker?
253. Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters
254. Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory
255. Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions
256. Making and Breaking of P–P Bonds with Low‐Valent Transition‐Metal Complexes
257. Depolarization of water in protic ionic liquids
258. Ab initio molecular dynamics simulations of a binary system of ionic liquids
259. Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide
260. Cover Picture: Towards a Molecular Understanding of Cation-Anion Interactions-Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X-ray Photoelectron Spectroscopy and Theoretical Calculations (Chem. Eur. J. 30/2010)
261. Towards a Molecular Understanding of Cation-Anion Interactions-Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X-ray Photoelectron Spectroscopy and Theoretical Calculations
262. ChemInform Abstract: Calculation of Bulk Properties of Liquids and Supercritical Fluids from Pure Theory
263. Anharmonic correlated Debye model Debye–Waller factors
264. Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) fromab initiomolecular dynamics simulations
265. Understanding Selectivities in Ligand-free Oxidative Cyclizations of 1,5- and 1,6-Dienes with RuO4 from Density Functional Theory
266. How Can Rotaxanes Be Modified by Varying Functional Groups at the Axle?-A Combined Theoretical and Experimental Analysis of Thermochemistry and Electronic Effects
267. Cobalt(II) Complexes of Nitrile‐Functionalized Ionic Liquids
268. On the physical origin of the cation–anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges
269. Tin–lanthanoid donor–acceptor bonds
270. Uncovering Individual Hydrogen Bonds in Rotaxanes by Frequency Shifts
271. Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids
272. Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate
273. Handbook of Biomineralization Strategies and Techniques to Promote Plant Growth Edmund Bäuerlein, Peter Behrens, and Matthias Epple (Eds.) WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim 2008, 1269 pages, ISBN: 978‐3‐527‐31641‐0
274. Handbook of Biomineralization Strategies and Techniques to Promote Plant Growth. ByEdmund Bäuerlein, Peter Behrens, and Matthias Epple (Eds.)
275. Enantiomerically Pure Bis(phosphanyl)carbaborane(12) Compounds
276. Dendrimer Disassembly in the Gas Phase: A Cascade Fragmentation Reaction of Fréchet Dendrons
277. Synthesis and Reactivity of ortho-Carbaborane-Containing Chiral Aminohalophosphines
278. Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces
279. A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst
280. Relativistic all-electron molecular dynamics simulations
281. Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2′-Bipyridine Derivatives
282. PP Bond Cleavage of Tetraphenyltetraphosphane‐1,4‐diide Facilitated by Nickel(0)
283. Validation of Dispersion-Corrected Density Functional Theory Approaches for Ionic Liquid Systems
284. First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand
285. Introducing phase transitions to quantum chemistry: From Trouton’s rule to first principles vaporization entropies
286. Zwischenmolekulare Kräfte einer ionischen Flüssigkeit ([Mmim][Cl]) im Vergleich mit denen eines typischen Salzes (NaCl)
287. Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl)
288. How Can Rotaxanes Be Modified by Varying Functional Groups at the Axle?—A Combined Theoretical and Experimental Analysis of Thermochemistry and Electronic Effects
289. When Is a Molecule Properly Solvated by a Continuum Model or in a Cluster Ansatz? A First-Principles Simulation of Alanine Hydration
290. Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes
291. Quasi-Reversible Chloride Adsorption/Desorption through a Polycationic Organic Film on Cu(100)
292. Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals
293. Basis Set Superposition Error along the Free-Energy Surface of the Water Dimer
294. Choline Saccharinate and Choline Acesulfamate: Ionic Liquids with Low Toxicities
295. Theoretical bioinorganic chemistry: the electronic structure makes a difference
296. Ionic Liquids from Car−Parrinello Simulations. 2. Structural Diffusion Leading to Large Anions in Chloraluminate Ionic Liquids
297. Eigen or Zundel Ion: News from Calculated and Experimental Photoelectron Spectroscopy
298. The Structure of Imidazolium-Based Ionic Liquids: Insights From Ion-Pair Interactions
299. Computer-Aided Design of Ionic Liquids as CO2 Absorbents.
300. SO Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation-Anion Network.
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