255 results on '"Brehm, Martin"'
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2. Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF-NaF-ZrF4 Molten Salt
3. From flat to tilted: gradual interfaces in organic thin film growth
4. Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations
5. Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements
6. Liquid structure of a choline chloride-water natural deep eutectic solvent: A molecular dynamics characterization
7. BILFF: All-Atom Force Field for Modeling Triazolium- and Benzoate-Based Ionic Liquids
8. An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project
9. Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole
10. A force field for bio-polymers in ionic liquids (BILFF) – part 2: cellulose in [EMIm][OAc]/water mixtures
11. Predicting vibrational spectra of condensed phase systems
12. Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent.
13. A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures
14. Lactate‐based ionic liquids as chiral solvents for cellulose
15. Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt
16. Cluster Analysis in Liquids: A Novel Tool in TRAVIS
17. Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and Its Phosphorus Derivatives
18. Understanding ionic liquids from theoretical methods
19. Interactions in ionic liquids probed by in situ NMR spectroscopy
20. Exploring non-equilibrium molecular dynamics of mobile protons in the solid acid CsH2PO4 at the micrometer and microsecond scale.
21. Dynamical matrix propagator scheme for large-scale proton dynamics simulations.
22. Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect
23. Raman Optical Activity of N‐Acetyl‐L‐Cysteine in Water and in Methanol: The “Clusters‐in‐a‐Liquid” Model and ab Initio Molecular Dynamics Simulations
24. Pregnenolone does not interfere with the effects of cannabinoids on synaptic transmission in the cerebellum and the nucleus accumbens
25. Lactate‐based ionic liquids as chiral solvents for cellulose.
26. Ultrafast Proton Transfer Pathways Mediated by Imidazole
27. Characterization of the Diagnostic Performance of a Novel COVID-19 PETIA in Comparison to Four Routine N-, S- and RBD-Antigen Based Immunoassays
28. Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate.
29. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations
30. Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics
31. Switching between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction between 7-Hydroxyquinoline and Formate
32. A force field for bio-polymers in ionic liquids (BILFF) – part 1: [EMIm][OAc]/water mixtures
33. TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories
34. A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures
35. Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study
36. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence
37. Characterization of Aqueous Lower-Polarity Solvation Shells Around Amphiphilic 2,2,6,6-Tetramethylpiperidine-1-oxyl Radicals in Water
38. Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions
39. Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water
40. From flat to tilted: gradual interfaces in organic thin film growth
41. Computing Bulk Phase Resonance Raman Spectra from ab Initio Molecular Dynamics and Real-Time TDDFT
42. FRI-212-HBV RNA can be detected more frequently than HBcrAg but decreases during long term treatment with nucleos (t)ide analogues up to 14 years in patients with HBeAg negative chronic hepatitis B
43. Triazolium-Based Ionic Liquids: A Novel Class of Cellulose Solvents
44. Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.
45. Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures.
46. An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data
47. Structure and lifetimes in ionic liquids and their mixtures
48. Nanoscopic structures and molecular interactions leading to a dystectic and two eutectic points in [EMIm][Cl]/urea mixtures
49. An integrated data-driven strategy for safe-by-design nanoparticles: the FP7 MODERN project
50. Unexpected hydrogen bond dynamics in imidazolium-based ionic liquids
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