363 related articles for article (PubMed ID: 22852635)
1. The effects of charge transfer on the aqueous solvation of ions.
Soniat M; Rick SW
J Chem Phys; 2012 Jul; 137(4):044511. PubMed ID: 22852635
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Ion solvation in water from molecular dynamics simulation with the ABEEM/MM force field.
Yang ZZ; Li X
J Phys Chem A; 2005 Apr; 109(16):3517-20. PubMed ID: 16839014
[TBL] [Abstract][Full Text] [Related]
4. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
[TBL] [Abstract][Full Text] [Related]
5. Free energy of solvation of simple ions: molecular-dynamics study of solvation of Cl- and Na+ in the ice/water interface.
Smith EJ; Bryk T; Haymet AD
J Chem Phys; 2005 Jul; 123(3):34706. PubMed ID: 16080754
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Solvation thermodynamics and heat capacity of polar and charged solutes in water.
Sedlmeier F; Netz RR
J Chem Phys; 2013 Mar; 138(11):115101. PubMed ID: 23534665
[TBL] [Abstract][Full Text] [Related]
8. Structure of an accurate ab initio model of the aqueous Cl- ion at high temperatures.
Dong H; Liu W; Doren D; Wood R
J Phys Chem B; 2006 Sep; 110(37):18504-14. PubMed ID: 16970478
[TBL] [Abstract][Full Text] [Related]
9. Hydration of sodium(I) and potassium(I) revisited: a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions.
Azam SS; Hofer TS; Randolf BR; Rode BM
J Phys Chem A; 2009 Mar; 113(9):1827-34. PubMed ID: 19203258
[TBL] [Abstract][Full Text] [Related]
10. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.
Atta-Fynn R; Bylaska EJ; Schenter GK; de Jong WA
J Phys Chem A; 2011 May; 115(18):4665-77. PubMed ID: 21500828
[TBL] [Abstract][Full Text] [Related]
11. Nature of the aqueous hydroxide ion probed by X-ray absorption spectroscopy.
Cappa CD; Smith JD; Messer BM; Cohen RC; Saykally RJ
J Phys Chem A; 2007 Jun; 111(22):4776-85. PubMed ID: 17439200
[TBL] [Abstract][Full Text] [Related]
12. Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+ and Cl- ions in solution.
Dang LX; Schenter GK; Glezakou VA; Fulton JL
J Phys Chem B; 2006 Nov; 110(47):23644-54. PubMed ID: 17125322
[TBL] [Abstract][Full Text] [Related]
13. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: an assessment of simulation methodology and force field performance and transferability.
Warren GL; Patel S
J Chem Phys; 2007 Aug; 127(6):064509. PubMed ID: 17705614
[TBL] [Abstract][Full Text] [Related]
14. Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.
Mobley DL; Dumont E; Chodera JD; Dill KA
J Phys Chem B; 2007 Mar; 111(9):2242-54. PubMed ID: 17291029
[TBL] [Abstract][Full Text] [Related]
15. Solvent electronic polarization effects on Na(+)-Na(+) and Cl(-)-Cl(-) pair associations in aqueous solution.
Choi CH; Re S; Rashid MH; Li H; Feig M; Sugita Y
J Phys Chem B; 2013 Aug; 117(31):9273-9. PubMed ID: 23845041
[TBL] [Abstract][Full Text] [Related]
16. Formation and interaction of hydrated alkali metal ions at the graphite-water interface.
Meng S; Gao S
J Chem Phys; 2006 Jul; 125(1):014708. PubMed ID: 16863325
[TBL] [Abstract][Full Text] [Related]
17. Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics.
Koca J; Zhan CG; Rittenhouse RC; Ornstein RL
J Comput Chem; 2003 Feb; 24(3):368-78. PubMed ID: 12548728
[TBL] [Abstract][Full Text] [Related]
18. Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration.
Hofer TS; Hünenberger PH
J Chem Phys; 2018 Jun; 148(22):222814. PubMed ID: 29907057
[TBL] [Abstract][Full Text] [Related]
19. Hydration of Li+ -ion in atom-bond electronegativity equalization method-7P water: a molecular dynamics simulation study.
Li X; Yang ZZ
J Chem Phys; 2005 Feb; 122(8):84514. PubMed ID: 15836070
[TBL] [Abstract][Full Text] [Related]
20. An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.
Kritayakornupong C; Vchirawongkwin V; Rode BM
J Comput Chem; 2010 Jun; 31(8):1785-92. PubMed ID: 20020473
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
