1,321 results on '"Kirchner, Barbara"'
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2. Ion Pairing in Ionic Liquids
3. How do alternative amino acids behave in water? A comparative ab initio molecular dynamics study of solvated [formula omitted]-amino acids and [formula omitted]-amino amidines
4. A General Iron‐Catalyzed Decarboxylative Oxygenation of Aliphatic Carboxylic Acids
5. Coordination Behavior of a Confined Ionic Liquid in Carbon Nanotubes from Molecular Dynamics Simulations
6. 50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition
7. Self-aggregation of stilbazolium ion pairs in liquid chloroform. A molecular dynamics study
8. Comparison between ab initio and polarizable molecular dynamics simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride in water
9. Unraveling the Morphology of [CnC1Im]Cl Ionic Liquids Combining Cluster and Aggregation Analyses.
10. A Hybrid Monte Carlo study of argon solidification.
11. Quantum Cluster Equilibrium Theory for Multicomponent Liquids.
12. Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations
13. Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors
14. 11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
15. Exploring the influence of the phosphorus‐heteroatom substitution in Nnicotine on its electronic and vibrational spectroscopic properties
16. CONAN─Novel Tool to Create and Analyze Liquids in Confined Space
17. Ring-Opening Reaction of 1-Phospha-2-Azanorbornenes via P-N Bond Cleavage and Reversibility Studies
18. Ion Pairing in Ionic Liquids
19. From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems
20. Uncertainty quantification of phase transition quantities from cluster weighting calculations.
21. Exploring the Influence of the Phosphorus‐Heteroatom Substitution in Nicotine on Its Electronic and Vibrational Spectroscopic Properties.
22. Solvent Dependency of Catalyst‐Substrate Aggregation Through π‐π Stacking in Photoredox Catalysis
23. On the Rich Chemistry of Pseudo‐Protic Ionic Liquid Electrolytes
24. Ionothermal synthesis of crystalline microporous aluminophosphates: Systematic study on the conditions affecting the framework type
25. H2Open – Guest Editorial.
26. Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent
27. Synergistic Catalysis in Heterobimetallic Complexes for Homogeneous Carbon Dioxide Hydrogenation
28. A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures
29. Vibrational signatures of anionic cyano groups in imidazolium ionic liquids
30. Calculation of improved enthalpy and entropy of vaporization by a modified partition function in quantum cluster equilibrium theory.
31. Efficient Prediction of Mole Fraction Related Vibrational Frequency Shifts.
32. Locality in amino-acid based imidazolium ionic liquids.
33. Selective Chirality Transfer to the Bis(trifluoromethylsulfonyl)imide Anion of an Ionic Liquid.
34. Molecular level insight into the solvation of cellulose in deep eutectic solvents.
35. Real-World Predictions from Ab Initio Molecular Dynamics Simulations
36. Hygroscopic protic ionic liquids as electrolytes for electric double layer capacitors
37. How do alternative amino acids behave in water? A comparative ab initio molecular dynamics study of solvated α-amino acids and α-amino amidines
38. Ionic Liquids from Theoretical Investigations
39. How is CO2 absorbed into a deep eutectic solvent?
40. Quantum Cluster Equilibrium
41. Stronger Together! Mechanistic Investigation into Synergistic Effects during Homogeneous Carbon Dioxide Hydrogenation Using a Heterobimetallic Catalyst.
42. Association in ethylammonium nitrate–dimethyl sulfoxide mixtures: First structural and dynamical evidences
43. Cluster Analysis in Liquids: A Novel Tool in TRAVIS
44. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives
45. Use of water in aiding olefin/paraffin (liquid + liquid) extraction via complexation with a silver bis(trifluoromethylsulfonyl)imide salt
46. Understanding ionic liquids from theoretical methods
47. Effect of an external electric field on the dynamics and intramolecular structures of ions in an ionic liquid.
48. Green Chemistry from Supercomputers: Car–Parrinello Simulations of Emim-Chloroaluminates Ionic Liquids
49. Car–Parrinello Molecular Dynamics Simulations and Biological Systems
50. Green Chemistry from Supercomputers: Car-Parrinello Simulations for Ionic Liquids
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