399 related articles for article (PubMed ID: 18683968)
21. Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field.
Micaelo NM; Baptista AM; Soares CM
J Phys Chem B; 2006 Jul; 110(29):14444-51. PubMed ID: 16854154
[TBL] [Abstract][Full Text] [Related]
22. Molecular force field for ionic liquids v: hydroxyethylimidazolium, dimethoxy-2- methylimidazolium, and fluoroalkylimidazolium cations and bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, and fluoroalkylfluorophosphate anions.
Shimizu K; Almantariotis D; Costa Gomes MF; Pádua AA; Canongia Lopes JN
J Phys Chem B; 2010 Mar; 114(10):3592-600. PubMed ID: 20175555
[TBL] [Abstract][Full Text] [Related]
23. Simulations of the solid, liquid, and melting of 1-n-butyl-4-amino-1,2,4-triazolium bromide.
Alavi S; Thompson DL
J Phys Chem B; 2005 Sep; 109(38):18127-34. PubMed ID: 16853328
[TBL] [Abstract][Full Text] [Related]
24. Polarizable and nonpolarizable force fields for alkyl nitrates.
Borodin O; Smith GD; Sewell TD; Bedrov D
J Phys Chem B; 2008 Jan; 112(3):734-42. PubMed ID: 18085767
[TBL] [Abstract][Full Text] [Related]
25. Air-liquid interfaces of imidazolium-based [TF2N-] ionic liquids: insight from molecular dynamics simulations.
Lísal M; Posel Z; Izák P
Phys Chem Chem Phys; 2012 Apr; 14(15):5164-77. PubMed ID: 22349449
[TBL] [Abstract][Full Text] [Related]
26. Molecular dynamics simulation of the energetic room-temperature ionic liquid, 1-hydroxyethyl-4-amino-1,2,4-triazolium nitrate (HEATN).
Jiang W; Yan T; Wang Y; Voth GA
J Phys Chem B; 2008 Mar; 112(10):3121-31. PubMed ID: 18288833
[TBL] [Abstract][Full Text] [Related]
27. Molecular dynamics simulation of polymer electrolytes based on poly(ethylene oxide) and ionic liquids. I. Structural properties.
Costa LT; Ribeiro MC
J Chem Phys; 2006 May; 124(18):184902. PubMed ID: 16709134
[TBL] [Abstract][Full Text] [Related]
28. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
[TBL] [Abstract][Full Text] [Related]
29. A force field for molecular simulation of tetrabutylphosphonium amino acid ionic liquids.
Zhou G; Liu X; Zhang S; Yu G; He H
J Phys Chem B; 2007 Jun; 111(25):7078-84. PubMed ID: 17552552
[TBL] [Abstract][Full Text] [Related]
30. Quantitative prediction of physical properties of imidazolium based room temperature ionic liquids through determination of condensed phase site charges: a refined force field.
Mondal A; Balasubramanian S
J Phys Chem B; 2014 Mar; 118(12):3409-22. PubMed ID: 24605817
[TBL] [Abstract][Full Text] [Related]
31. Thermodynamical and structural properties of imidazolium based ionic liquids from molecular simulation.
Raabe G; Köhler J
J Chem Phys; 2008 Apr; 128(15):154509. PubMed ID: 18433237
[TBL] [Abstract][Full Text] [Related]
32. Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate.
Zhao W; Leroy F; Heggen B; Zahn S; Kirchner B; Balasubramanian S; Müller-Plathe F
J Am Chem Soc; 2009 Nov; 131(43):15825-33. PubMed ID: 19827790
[TBL] [Abstract][Full Text] [Related]
33. Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.
Hardacre C; Holbrey JD; Mullan CL; Nieuwenhuyzen M; Youngs TG; Bowron DT; Teat SJ
Phys Chem Chem Phys; 2010 Feb; 12(8):1842-53. PubMed ID: 20145851
[TBL] [Abstract][Full Text] [Related]
34. Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: a systematic computer simulation study.
Urahata SM; Ribeiro MC
J Chem Phys; 2004 Jan; 120(4):1855-63. PubMed ID: 15268318
[TBL] [Abstract][Full Text] [Related]
35. Improved united-atom force field for 1-alkyl-3-methylimidazolium chloride.
Liu Z; Chen T; Bell A; Smit B
J Phys Chem B; 2010 Apr; 114(13):4572-82. PubMed ID: 20235515
[TBL] [Abstract][Full Text] [Related]
36. Simulation of phase separation in alcohol/water mixtures using two-body force field and standard molecular dynamics.
Ferrari ES; Burton RC; Davey RJ; Gavezzotti A
J Comput Chem; 2006 Aug; 27(11):1211-9. PubMed ID: 16755646
[TBL] [Abstract][Full Text] [Related]
37. Molecular dynamics simulations of equilibrium and transport properties of amino acid-based room temperature ionic liquids.
Sirjoosingh A; Alavi S; Woo TK
J Phys Chem B; 2009 Jun; 113(23):8103-13. PubMed ID: 19453132
[TBL] [Abstract][Full Text] [Related]
38. On the structure of ionic liquids: comparisons between electronically polarizable and nonpolarizable models I.
Yan T; Wang Y; Knox C
J Phys Chem B; 2010 May; 114(20):6905-21. PubMed ID: 20443607
[TBL] [Abstract][Full Text] [Related]
39. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.
Mannfors B; Palmo K; Krimm S
J Phys Chem A; 2008 Dec; 112(49):12667-78. PubMed ID: 19012387
[TBL] [Abstract][Full Text] [Related]
40. Limiting diffusion coefficients of ionic liquids in water and methanol: a combined experimental and molecular dynamics study.
Heintz A; Ludwig R; Schmidt E
Phys Chem Chem Phys; 2011 Feb; 13(8):3268-73. PubMed ID: 21229148
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
