74 results on '"Kirchner, Barbara"'
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2. 50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition
3. 50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition
4. 50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition
5. CONAN─Novel Tool to Create and Analyze Liquids in Confined Space
6. Cluster Analysis in Liquids: A Novel Tool in TRAVIS
7. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives
8. Error quantification of phase transition quantities from cluster weighting calculations
9. Ionic Liquid-Based Low-Temperature Synthesis of Crystalline Ti(OH)OF·0.66H2O: Elucidating the Molecular Reaction Steps by NMR Spectroscopy and Theoretical Studies
10. Chemistry Dissolved in Ionic Liquids. A Theoretical Perspective
11. Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!
12. Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics
13. Cluster-Weighting in Bulk Phase Vibrational Circular Dichroism
14. Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method
15. Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/n-Dodecane Phase Separation
16. Correction to “Molecular Dynamics Simulations of Lithium Doped Ionic-Liquid Electrolytes”
17. Interfacial Domain Formation Enhances Electrochemical Synthesis
18. Multifaceted Water Dynamics in Spherical Nanocages
19. Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal–Ionic Liquid Interfaces
20. A Cluster Approach for Activity Coefficients: General Theory and Implementation
21. Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes
22. Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water
23. A Molecular Level Understanding of Template Effects in Ionic Liquids
24. Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids
25. The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation
26. Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors
27. Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids
28. Classical Magnetic Dipole Moments for the Simulation of Vibrational Circular Dichroism by ab Initio Molecular Dynamics
29. Toward an Accurate Modeling of Ionic Liquid–TiO2 Interfaces
30. Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface
31. Stretch Out or Fold Back? Conformations of Dinuclear Gold(I) N-Heterocyclic Carbene Macrocycles
32. Short-Range Solvation Effects on Chiroptical Properties: A Time-Dependent Density Functional Theory and ab Initio Molecular Dynamics Computational Case Study on Austdiol
33. CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate
34. Bulk and Liquid–Vapor Interface of Pyrrolidinium-Based Ionic Liquids: A Molecular Simulation Study
35. Separation of Carbon Dioxide from Nitrogen or Methane by Supported Ionic Liquid Membranes (SILMs): Influence of the Cation Charge of the Ionic Liquid
36. Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?
37. Dynamics at a Janus Interface
38. Using Molecular Simulation to Understand the Structure of [C2C1im]+–Alkylsulfate Ionic Liquids: Bulk and Liquid–Vapor Interfaces
39. Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
40. How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide
41. Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond
42. Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs)
43. TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
44. Addressing Methionine in Molecular Design through Directed Sulfur–Halogen Bonds
45. Nitrile-Functionalized Pyridinium, Pyrrolidinium, and Piperidinium Ionic Liquids
46. Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters
47. Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory
48. 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
49. Estimating the Hydrogen Bond Energy
50. Uncovering Individual Hydrogen Bonds in Rotaxanes by Frequency Shifts
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