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Publications tagged with this subject: 41

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1. Examination of Selectivities of Thermally Stable Geminal Dicationic Ionic Liquids by Structural Modification

2. Quantum chemical studies of azoles 9. Tetrazole halogenation according to the elimination—addition scheme without preliminary formation of N-protonated azolium salts

3. Structure of lithium ion-conducting polymer membranes based on Nafion plasticized with dimethylsulfoxide

4. Thermodynamics of complex formation between Cu(II) and glycyl–glycyl–glycine in water–ethanol and water–dimethylsulfoxide solvents

5. Vibrational echo spectral observables and frequency fluctuations of hydration shell water around a fluoride ion from first principles simulations

6. Competition between H2O and CH3OH molecules in the formation of the simplest stable proton disolvates and their solvation in aqueous methanol solutions of KOH and CH3OK

7. Bonding interactions in oxydiacetate and thiodiacetate cobalt(II) and nickel(II) complexes

8. Quantum chemical studies of azoles 7. N-alkyl substituent effect on calculated thermodynamic parameters of the electrophilic substitution mechanism in 1H-tetrazole via elimination–addition scheme without preceding formation of N-protonated azolium sa

9. FTIR spectroscopic study of Li+ solvation in the solutions of LiBF4 in propylene carbonate, dimethyl sulfoxide, and their mixtures

10. Proteins in Ionic Liquids: Current Status of Experiments and Simulations

11. Quantum chemical studies of azoles 8. Effect of N(2)-methyl substituent on the calculated thermodynamic parameters of electrophilic substitution in tetrazole according to the elimination–addition scheme without preceding formation of N-protonated azo

12. The Investigation of Excited-State Intramolecular Proton Transfer Mechanism of 2-Acetylindan-1, 3-Dion: The Solvation Effect

13. Sorting Carbon Nanotubes

14. Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles

15. Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

16. Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

17. Solubility of celecoxib in N-methyl-2-pyrrolidone+water mixtures at various temperatures: Experimental data and thermodynamic analysis

18. On the Schroeder paradox for nonionogenic polymers

19. DFT modelling of the infrared spectra for isolated and aqueous forms of adenine

20. Conformational behavior of polymer chains of different architectures in strongly endothermic solvent mixtures: specific solvation effects

21. System Maps for Retention of Small Neutral Compounds on a Superficially Porous Ethyl-Bridged, Octadecylsiloxane-Bonded Silica Stationary Phase in Reversed-Phase Liquid Chromatography

22. Thermodynamics of the complex formation between Cu2+ and triglycine in water–ethanol solutions at 298 K

23. DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption

24. Interaction of benzene, L-histidine and L-proline with urea, N,N-dimethylpropyleneurea, and N,N-dimethylformamide in water

25. Hydrophilic drug-loaded PLGA nanoparticles for transdermal delivery

26. Modeling solubility of CO2/hydrocarbon gas in ionic liquid ([emim][FAP]) using Aspen Plus simulations

27. Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

28. Density functional theory insight into Eu(III) and Am(III) complexes with two 2,6-dicarboxypyridine diamide-type ligands

29. Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex

30. Solution Thermodynamics of N,N /-Ethylenebis-(salicylideneiminato)-diaquochromium(III) Chloride in Aqueous Dimethylsulphoxide

31. On the effect of external perturbation on amino acid salt bridge: a DFT study

32. Convergence of Phase-Field Free Energy and Boundary Force for Molecular Solvation

33. Solubility and Preferential Solvation of Caffeine and Theophylline in {Methanol + Water} Mixtures at 298.15 K

34. A Database of Transition-Metal-Coordinated Peptide Cross-Sections: Selective Interaction with Specific Amino Acid Residues

35. In silico studies of the early stages of aggregation of A$$\beta _{42}$$ β42  peptides

36. Thermodynamics of solvation and association in solutions of fluorosiloxane rubber and polychloroprene in organic liquids

37. On the dissolution of cellulose in tetrabutylammonium acetate/dimethyl sulfoxide: a frustrated solvent

38. Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain

39. Solvent effects on the NH stretching of 1-(4-pyridyl)piperazine

40. Influence of counterion on the methylation of some ambident nucleophiles: DFT study

41. Membrane Lipid-Protein Interactions


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