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Items: 1 to 20 of 113

1.

Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions.

Joung IS, Luchko T, Case DA.

J Chem Phys. 2013 Jan 28;138(4):044103. doi: 10.1063/1.4775743.

2.

Ion-specific thermodynamics of multicomponent electrolytes: a hybrid HNC/MD approach.

Vrbka L, Lund M, Kalcher I, Dzubiella J, Netz RR, Kunz W.

J Chem Phys. 2009 Oct 21;131(15):154109. doi: 10.1063/1.3248218.

PMID:
20568849
3.
4.

Properties of alkali-halide salt solutions about polarizable nanoparticle solutes for different ion models.

Wynveen A, Bresme F.

J Chem Phys. 2010 Oct 14;133(14):144706. doi: 10.1063/1.3499871.

PMID:
20950029
5.

Water based on a molecular model behaves like a hard-sphere solvent for a nonpolar solute when the reference interaction site model and related theories are employed.

Hayashi T, Oshima H, Harano Y, Kinoshita M.

J Phys Condens Matter. 2016 Sep 1;28(34):344003. doi: 10.1088/0953-8984/28/34/344003. Epub 2016 Jul 1.

PMID:
27366886
6.

Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations.

Mester Z, Panagiotopoulos AZ.

J Chem Phys. 2015 Jul 28;143(4):044505. doi: 10.1063/1.4926840.

PMID:
26233143
7.

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations.

Joung IS, Cheatham TE 3rd.

J Phys Chem B. 2008 Jul 31;112(30):9020-41. doi: 10.1021/jp8001614. Epub 2008 Jul 2.

8.

The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes.

Ottosson N, Heyda J, Wernersson E, Pokapanich W, Svensson S, Winter B, Ohrwall G, Jungwirth P, Björneholm O.

Phys Chem Chem Phys. 2010 Sep 28;12(36):10693-700. doi: 10.1039/c0cp00365d. Epub 2010 Jul 8.

PMID:
20617257
9.

A closure relation to molecular theory of solvation for macromolecules.

Kobryn AE, Gusarov S, Kovalenko A.

J Phys Condens Matter. 2016 Oct 12;28(40):404003. doi: 10.1088/0953-8984/28/40/404003. Epub 2016 Aug 23.

PMID:
27549008
10.

Quantitative characterization of ion pairing and cluster formation in strong 1:1 electrolytes.

Chen AA, Pappu RV.

J Phys Chem B. 2007 Jun 14;111(23):6469-78. Epub 2007 May 23.

PMID:
17518490
11.

Monte Carlo simulations of salt solutions: exploring the validity of primitive models.

Abbas Z, Ahlberg E, Nordholm S.

J Phys Chem B. 2009 Apr 30;113(17):5905-16. doi: 10.1021/jp808427f.

PMID:
19341250
12.

A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions.

Kann ZR, Skinner JL.

J Chem Phys. 2014 Sep 14;141(10):104507. doi: 10.1063/1.4894500.

PMID:
25217937
13.

Force fields for divalent cations based on single-ion and ion-pair properties.

Mamatkulov S, Fyta M, Netz RR.

J Chem Phys. 2013 Jan 14;138(2):024505. doi: 10.1063/1.4772808.

PMID:
23320702
14.

Integral equation approaches to structure and thermodynamics of aqueous salt solutions.

Perkyns J, Pettitt BM.

Biophys Chem. 1994 Aug;51(2-3):129-42; discussion 142-6.

PMID:
7919031
15.

Electrolytes in a nanometer slab-confinement: ion-specific structure and solvation forces.

Kalcher I, Schulz JC, Dzubiella J.

J Chem Phys. 2010 Oct 28;133(16):164511. doi: 10.1063/1.3490666.

PMID:
21033809
16.
17.

Ion pairing in aqueous electrolyte solutions with biologically relevant anions.

Ganguly P, Schravendijk P, Hess B, van der Vegt NF.

J Phys Chem B. 2011 Apr 7;115(13):3734-9. doi: 10.1021/jp201150q. Epub 2011 Mar 16.

PMID:
21410261
18.

Ion solvation thermodynamics from simulation with a polarizable force field.

Grossfield A, Ren P, Ponder JW.

J Am Chem Soc. 2003 Dec 17;125(50):15671-82.

PMID:
14664617
19.

Hydration structure of salt solutions from ab initio molecular dynamics.

Bankura A, Carnevale V, Klein ML.

J Chem Phys. 2013 Jan 7;138(1):014501. doi: 10.1063/1.4772761.

PMID:
23298049
20.

Theoretical aspects and computer simulations of flexible charged oligomers in salt-free solutions.

Bizjak A, Rescic J, Kalyuzhnyi YV, Vlachy V.

J Chem Phys. 2006 Dec 7;125(21):214907.

PMID:
17166049

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