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Items: 1 to 20 of 337

1.

Linking electronic and molecular structure: insight into aqueous chloride solvation.

Ge L, Bernasconi L, Hunt P.

Phys Chem Chem Phys. 2013 Aug 21;15(31):13169-83. doi: 10.1039/c3cp50652e.

PMID:
23824018
2.

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.

Cau√ęt E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ.

J Chem Phys. 2010 May 21;132(19):194502. doi: 10.1063/1.3421542.

PMID:
20499974
3.
4.

Polarization and charge transfer in the hydration of chloride ions.

Zhao Z, Rogers DM, Beck TL.

J Chem Phys. 2010 Jan 7;132(1):014502. doi: 10.1063/1.3283900.

PMID:
20078167
5.

Hofmeister anionic effects on hydration electric fields around water and peptide.

Kim H, Lee H, Lee G, Kim H, Cho M.

J Chem Phys. 2012 Mar 28;136(12):124501. doi: 10.1063/1.3694036.

PMID:
22462868
6.

Structural properties of hydration shell around various conformations of simple polypeptides.

Czapiewski D, Zielkiewicz J.

J Phys Chem B. 2010 Apr 8;114(13):4536-50. doi: 10.1021/jp9086199.

PMID:
20232827
7.

Quasichemical and structural analysis of polarizable anion hydration.

Rogers DM, Beck TL.

J Chem Phys. 2010 Jan 7;132(1):014505. doi: 10.1063/1.3280816.

PMID:
20078170
8.

Communication: electronic structure of the solvated chloride anion from first principles molecular dynamics.

Zhang C, Pham TA, Gygi F, Galli G.

J Chem Phys. 2013 May 14;138(18):181102. doi: 10.1063/1.4804621.

PMID:
23676018
9.

Ultrafast dynamics of hydrogen bond exchange in aqueous ionic solutions.

Park S, Odelius M, Gaffney KJ.

J Phys Chem B. 2009 Jun 4;113(22):7825-35. doi: 10.1021/jp9016739.

PMID:
19435307
10.

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. doi: 10.1002/jcc.21469.

PMID:
20020473
11.

Solvation of Au+ versus Au0 in aqueous solution: electronic structure governs solvation shell patterns.

Camellone MF, Marx D.

Phys Chem Chem Phys. 2012 Jan 14;14(2):937-44. doi: 10.1039/c1cp22961c. Epub 2011 Nov 24.

PMID:
22116389
13.

[CuCl3]- and [CuCl4]2- hydrates in concentrated aqueous solution: a density functional theory and ab initio study.

Yi HB, Xia FF, Zhou Q, Zeng D.

J Phys Chem A. 2011 May 5;115(17):4416-26. doi: 10.1021/jp109723v. Epub 2011 Apr 4.

PMID:
21462945
14.

Density functional theory based molecular-dynamics study of aqueous iodide solvation.

Heuft JM, Meijer EJ.

J Chem Phys. 2005 Sep 1;123(9):94506.

PMID:
16164352
15.

Water structure and solvation of osmolytes at high hydrostatic pressure: pure water and TMAO solutions at 10 kbar versus 1 bar.

Imoto S, Forbert H, Marx D.

Phys Chem Chem Phys. 2015 Oct 7;17(37):24224-37. doi: 10.1039/c5cp03069b. Epub 2015 Sep 1.

PMID:
26325021
16.

Structural and dynamical aspects of the unsymmetric hydration of Sb(III): an ab initio quantum mechanical charge field molecular dynamics simulation.

Lim LH, Bhattacharjee A, Asam SS, Hofer TS, Randolf BR, Rode BM.

Inorg Chem. 2010 Mar 1;49(5):2132-40. doi: 10.1021/ic901737y.

PMID:
20121188
17.

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease.

Arul Murugan N, Chandra Jha P, Agren H.

Phys Chem Chem Phys. 2009 Aug 14;11(30):6482-9. doi: 10.1039/b902816a. Epub 2009 May 28.

PMID:
19809680
18.
19.

Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.

Moin ST, Hofer TS.

Phys Chem Chem Phys. 2014 Dec 21;16(47):26075-83. doi: 10.1039/c4cp03697b. Epub 2014 Oct 31.

PMID:
25360541
20.

Molecular simulation study on Hofmeister cations and the aqueous solubility of benzene.

Ganguly P, Hajari T, van der Vegt NF.

J Phys Chem B. 2014 May 22;118(20):5331-9. doi: 10.1021/jp5011154. Epub 2014 May 13.

PMID:
24792435

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