475 results on '"Kirchner, Barbara"'
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2. A General Iron‐Catalyzed Decarboxylative Oxygenation of Aliphatic Carboxylic Acids.
3. Self-aggregation of stilbazolium ion pairs in liquid chloroform. A molecular dynamics study
4. Comparison between ab initio and polarizable molecular dynamics simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride in water
5. Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations.
6. Unraveling the Morphology of [CnC1Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses.
7. A Hybrid Monte Carlo study of argon solidification.
8. Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations
9. Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors
10. 11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
11. Uncertainty quantification of phase transition quantities from cluster weighting calculations.
12. Quantum Cluster Equilibrium Theory for Multicomponent Liquids.
13. 50 and 100 Years Ago in The Journal of Physical Chemistry2024 Edition.
14. Exploring the Influence of the Phosphorus‐Heteroatom Substitution in Nicotine on Its Electronic and Vibrational Spectroscopic Properties.
15. Ionothermal synthesis of crystalline microporous aluminophosphates: Systematic study on the conditions affecting the framework type
16. H2Open – Guest Editorial.
17. Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent
18. Vibrational signatures of anionic cyano groups in imidazolium ionic liquids
19. Efficient Prediction of Mole Fraction Related Vibrational Frequency Shifts.
20. CONANNovel Tool to Create and Analyze Liquids in Confined Space.
21. On the Rich Chemistry of Pseudo‐Protic Ionic Liquid Electrolytes.
22. Solvent Dependency of Catalyst‐Substrate Aggregation Through π‐π Stacking in Photoredox Catalysis.
23. Ring-Opening Reaction of 1-Phospha-2-Azanorbornenes via P-N Bond Cleavage and Reversibility Studies.
24. Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory.
25. Molecular level insight into the solvation of cellulose in deep eutectic solvents.
26. Locality in amino-acid based imidazolium ionic liquids.
27. Selective Chirality Transfer to the Bis(trifluoromethylsulfonyl)imide Anion of an Ionic Liquid.
28. Stronger Together! Mechanistic Investigation into Synergistic Effects during Homogeneous Carbon Dioxide Hydrogenation Using a Heterobimetallic Catalyst.
29. Association in ethylammonium nitrate–dimethyl sulfoxide mixtures: First structural and dynamical evidences
30. How is CO2 absorbed into a deep eutectic solvent?
31. Use of water in aiding olefin/paraffin (liquid + liquid) extraction via complexation with a silver bis(trifluoromethylsulfonyl)imide salt
32. Understanding ionic liquids from theoretical methods
33. Effect of an external electric field on the dynamics and intramolecular structures of ions in an ionic liquid.
34. En route formation of ion pairs at the ionic liquid–vacuum interface
35. Synergistic Catalysis in Heterobimetallic Complexes for Homogeneous Carbon Dioxide Hydrogenation.
36. SO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation–Anion Network
37. Cluster Analysis in Liquids: A Novel Tool in TRAVIS.
38. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives.
39. Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies.
40. Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory.
41. Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes
42. 2023: A Year in Review.
43. TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories
44. Ionic liquids from Car-Parrinell simulations. 2. Structural diffusion leading to large anions in chloraluminate ionic liquids
45. Theory of complicated liquids: Investigation of liquids, solvents and solvent effects with modern theoretical methods
46. Theoretical bioinorganic chemistry: the electronic structure makes a difference
47. Frequency analysis of amide-linked rotaxane mimetics
48. Hydrogen bond detection
49. Predicting miscibility of binary liquids from small cluster QCE calculations.
50. Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems.
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