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Items: 1 to 20 of 103

1.

On the structure of the first hydration layer on NaCl(100): role of hydrogen bonding.

Cabrera-Sanfelix P, Arnau A, Darling GR, Sanchez-Portal D.

J Chem Phys. 2007 Jun 7;126(21):214707.

PMID:
17567213
2.

Theoretical insights into the hydrated (10.4) calcite surface: structure, energetics, and bonding relationships.

Villegas-Jiménez A, Mucci A, Whitehead MA.

Langmuir. 2009 Jun 16;25(12):6813-24. doi: 10.1021/la803652x.

PMID:
19405483
3.
4.

Co-adsorption of water and hydrogen on Ni(111).

Shan J, Aarts JF, Kleyn AW, Juurlink LB.

Phys Chem Chem Phys. 2008 Aug 28;10(32):4994-5003. doi: 10.1039/b808219g. Epub 2008 Jul 4.

PMID:
18688545
5.

Low-energy electron induced restructuring of water monolayers on NaCl(100).

Toennies JP, Traeger F, Vogt J, Weiss H.

J Chem Phys. 2004 Jun 22;120(24):11347-50.

PMID:
15268163
6.

Quantifying weak hydrogen bonding in uracil and 4-cyano-4'-ethynylbiphenyl: a combined computational and experimental investigation of NMR chemical shifts in the solid state.

Uldry AC, Griffin JM, Yates JR, Pérez-Torralba M, María MD, Webber AL, Beaumont ML, Samoson A, Claramunt RM, Pickard CJ, Brown SP.

J Am Chem Soc. 2008 Jan 23;130(3):945-54. doi: 10.1021/ja075892i. Epub 2008 Jan 1.

PMID:
18166050
7.

The role of hydrogen bonding in water-metal interactions.

Poissier A, Ganeshan S, Fernández-Serra MV.

Phys Chem Chem Phys. 2011 Feb 28;13(8):3375-84. doi: 10.1039/c0cp00994f. Epub 2010 Dec 22.

PMID:
21180721
8.

Density functional theory study of the geometry, energetics, and reconstruction process of Si111 surfaces.

Solares SD, Dasgupta S, Schultz PA, Kim YH, Musgrave CB, Goddard WA 3rd.

Langmuir. 2005 Dec 20;21(26):12404-14.

PMID:
16343021
9.

Dynamics of water adsorption on Pt{110}-(1x2): a molecular dynamics study.

Panczyk T, Fiorin V, Blanco-Alemany R, King DA.

J Chem Phys. 2009 Aug 14;131(6):064703. doi: 10.1063/1.3204700.

PMID:
19691399
10.

The first layer of water on Rh(111): microscopic structure and desorption kinetics.

Beniya A, Yamamoto S, Mukai K, Yamashita Y, Yoshinobu J.

J Chem Phys. 2006 Aug 7;125(5):054717.

PMID:
16942251
11.

Prediction of tetraoxygen formation on rutile TiO2(110).

Pillay D, Wang Y, Hwang GS.

J Am Chem Soc. 2006 Nov 1;128(43):14000-1.

PMID:
17061862
13.

Hydrogen bond breaking mechanism and water reorientational dynamics in the hydration layer of lysozyme.

Jana B, Pal S, Bagchi B.

J Phys Chem B. 2008 Jul 31;112(30):9112-7. doi: 10.1021/jp800998w. Epub 2008 Jul 9.

PMID:
18610957
14.

Infrared spectroscopy of physisorbed and chemisorbed N2 in the Pt(111)(3x3)N2 structure.

Gustafsson K, Karlberg GS, Andersson S.

J Chem Phys. 2007 Nov 21;127(19):194708.

PMID:
18035899
15.
16.

Hydration of a synthetic clay with tetrahedral charges: a multidisciplinary experimental and numerical study.

Rinnert E, Carteret C, Humbert B, Fragneto-Cusani G, Ramsay JD, Delville A, Robert JL, Bihannic I, Pelletier M, Michot LJ.

J Phys Chem B. 2005 Dec 15;109(49):23745-59.

PMID:
16375356
17.

The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations.

Vincent MA, Hillier IH, Morgado CA, Burton NA, Shan X.

J Chem Phys. 2008 Jan 28;128(4):044313. doi: 10.1063/1.2828369.

PMID:
18247955
18.

Simulation of the first hydration shell of nucleosides D4T and thymidine: structures obtained using MP2 and DFT methods.

Palafox MA, Iza N, de la Fuente M, Navarro R.

J Phys Chem B. 2009 Feb 26;113(8):2458-76. doi: 10.1021/jp806684v.

PMID:
19191569
19.

Theoretical elucidation of conflicting experimental data on vertical ionization potentials of microhydrated thymine.

Close DM, Crespo-Hernández CE, Gorb L, Leszczynski J.

J Phys Chem A. 2008 May 15;112(19):4405-9. doi: 10.1021/jp711157b. Epub 2008 Apr 11.

PMID:
18402430
20.

Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.

Nguyen MT, Matus MH, Jackson VE, Vu TN, Rustad JR, Dixon DA.

J Phys Chem A. 2008 Oct 16;112(41):10386-98. doi: 10.1021/jp804715j. Epub 2008 Sep 25.

PMID:
18816037

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