166 related articles for article (PubMed ID: 15836144)
1. Density functional theory based molecular-dynamics study of aqueous fluoride solvation.
Heuft JM; Meijer EJ
J Chem Phys; 2005 Mar; 122(9):094501. PubMed ID: 15836144
[TBL] [Abstract][Full Text] [Related]
2. Density functional theory based molecular-dynamics study of aqueous iodide solvation.
Heuft JM; Meijer EJ
J Chem Phys; 2005 Sep; 123(9):94506. PubMed ID: 16164352
[TBL] [Abstract][Full Text] [Related]
3. Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.
Park S; Odelius M; Gaffney KJ
J Phys Chem B; 2009 Jun; 113(22):7825-35. PubMed ID: 19435307
[TBL] [Abstract][Full Text] [Related]
4. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co(2+).
Spezia R; Duvail M; Vitorge P; Cartailler T; Tortajada J; Chillemi G; D'Angelo P; Gaigeot MP
J Phys Chem A; 2006 Dec; 110(48):13081-8. PubMed ID: 17134169
[TBL] [Abstract][Full Text] [Related]
5. Simulation studies of the protein-water interface. II. Properties at the mesoscopic resolution.
Rudas T; Schröder C; Boresch S; Steinhauser O
J Chem Phys; 2006 Jun; 124(23):234908. PubMed ID: 16821954
[TBL] [Abstract][Full Text] [Related]
6. Polarization and charge transfer in the hydration of chloride ions.
Zhao Z; Rogers DM; Beck TL
J Chem Phys; 2010 Jan; 132(1):014502. PubMed ID: 20078167
[TBL] [Abstract][Full Text] [Related]
7. Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide.
Kuffel A; Zielkiewicz J
J Phys Chem B; 2008 Dec; 112(48):15503-12. PubMed ID: 18989911
[TBL] [Abstract][Full Text] [Related]
8. Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation.
Kritayakornupong C; Vchirawongkwin V; Hofer TS; Rode BM
J Phys Chem B; 2008 Sep; 112(38):12032-7. PubMed ID: 18729507
[TBL] [Abstract][Full Text] [Related]
9. A density functional theory based study of the microscopic structure and dynamics of aqueous HCl solutions.
Heuft JM; Meijer EJ
Phys Chem Chem Phys; 2006 Jul; 8(26):3116-23. PubMed ID: 16804613
[TBL] [Abstract][Full Text] [Related]
10. Computational investigation of the first solvation shell structure of interfacial and bulk aqueous chloride and iodide ions.
Wick CD; Xantheas SS
J Phys Chem B; 2009 Apr; 113(13):4141-6. PubMed ID: 19014185
[TBL] [Abstract][Full Text] [Related]
11. Molecular dynamics study of the coordination sphere of trivalent lanthanum in a highly concentrated LiCl aqueous solution: a combined classical and ab initio approach.
Petit L; Vuilleumier R; Maldivi P; Adamo C
J Phys Chem B; 2008 Aug; 112(34):10603-7. PubMed ID: 18671425
[TBL] [Abstract][Full Text] [Related]
12. Speciation of the curium(III) ion in aqueous solution: a combined study by quantum chemistry and molecular dynamics simulation.
Yang T; Bursten BE
Inorg Chem; 2006 Jul; 45(14):5291-301. PubMed ID: 16813391
[TBL] [Abstract][Full Text] [Related]
13. Conformation, dynamics, solvation and relative stabilities of selected beta-hexopyranoses in water: a molecular dynamics study with the GROMOS 45A4 force field.
Kräutler V; Müller M; Hünenberger PH
Carbohydr Res; 2007 Oct; 342(14):2097-124. PubMed ID: 17573054
[TBL] [Abstract][Full Text] [Related]
14. Ion solvation and water structure in potassium halide aqueous solutions.
Soper AK; Weckström K
Biophys Chem; 2006 Dec; 124(3):180-91. PubMed ID: 16698172
[TBL] [Abstract][Full Text] [Related]
15. Peptide aggregation and solvent electrostriction in a simple zwitterionic dipeptide via molecular dynamics simulations.
Tulip PR; Bates SP
J Chem Phys; 2009 Jul; 131(1):015103. PubMed ID: 19586124
[TBL] [Abstract][Full Text] [Related]
16. Temperature and concentration effects on the solvophobic solvation of methane in aqueous salt solutions.
Holzmann J; Ludwig R; Geiger A; Paschek D
Chemphyschem; 2008 Dec; 9(18):2722-30. PubMed ID: 19040250
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Probing the hydration structure of polarizable halides: a multiedge XAFS and molecular dynamics study of the iodide anion.
Fulton JL; Schenter GK; Baer MD; Mundy CJ; Dang LX; Balasubramanian M
J Phys Chem B; 2010 Oct; 114(40):12926-37. PubMed ID: 20849138
[TBL] [Abstract][Full Text] [Related]
19. A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl(-) ions.
Mallik BS; Semparithi A; Chandra A
J Chem Phys; 2008 Nov; 129(19):194512. PubMed ID: 19026071
[TBL] [Abstract][Full Text] [Related]
20. Solvation structure and dynamics of ammonium (NH4+) in liquid ammonia studied by HF/MM and B3LYP/MM molecular dynamics simulations.
Tongraar A; Hannongbua S
J Phys Chem B; 2008 Jan; 112(3):885-91. PubMed ID: 18166035
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]