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Items: 1 to 20 of 110

1.

Microscopic structure of water at elevated pressures and temperatures.

Sahle CJ, Sternemann C, Schmidt C, Lehtola S, Jahn S, Simonelli L, Huotari S, Hakala M, Pylkkänen T, Nyrow A, Mende K, Tolan M, Hämäläinen K, Wilke M.

Proc Natl Acad Sci U S A. 2013 Apr 16;110(16):6301-6. doi: 10.1073/pnas.1220301110. Epub 2013 Mar 11.

3.

Spectroscopic characterization of microscopic hydrogen-bonding disparities in supercritical water.

Wernet P, Testemale D, Hazemann JL, Argoud R, Glatzel P, Pettersson LG, Nilsson A, Bergmann U.

J Chem Phys. 2005 Oct 15;123(15):154503.

PMID:
16252958
4.

[The study of raman spectra for ethanol under the pressures of 0.1-900 MPa at 24 degrees C].

Yang JF, Zheng HF, Li WX.

Guang Pu Xue Yu Guang Pu Fen Xi. 2005 Aug;25(8):1257-61. Chinese.

PMID:
16329495
5.
6.

Fructose-water-dimethylsulfoxide interactions by vibrational spectroscopy and molecular dynamics simulations.

Nikolakis V, Mushrif SH, Herbert B, Booksh KS, Vlachos DG.

J Phys Chem B. 2012 Sep 13;116(36):11274-83. doi: 10.1021/jp3056703. Epub 2012 Aug 31.

PMID:
22861526
7.

Potential of hydrogen bond in water. Comparison of the theory with vibrational spectra and results of molecular dynamics simulations.

Efimov YY, Naberukhin YI.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):617-23. doi: 10.1016/j.saa.2010.11.035. Epub 2010 Dec 7.

PMID:
21190891
8.

Effect of the hydrophobic alcohol chain length on the hydrogen-bond network of water.

Juurinen I, Pylkkänen T, Sahle CJ, Simonelli L, Hämäläinen K, Huotari S, Hakala M.

J Phys Chem B. 2014 Jul 24;118(29):8750-5. doi: 10.1021/jp5045332. Epub 2014 Jul 9.

PMID:
25007231
9.

Polar (acyclic) isomer of formic acid dimer: gas-phase Raman spectroscopy study and thermodynamic parameters.

Balabin RM.

J Phys Chem A. 2009 Apr 30;113(17):4910-8. doi: 10.1021/jp9002643.

PMID:
19344174
10.

Transition from patchlike to clusterlike inhomogeneity arising from hydrogen bonding in water.

Swiatla-Wojcik D, Szala-Bilnik J.

J Chem Phys. 2011 Feb 7;134(5):054121. doi: 10.1063/1.3552950.

PMID:
21303106
12.

The structure of the first coordination shell in liquid water.

Wernet P, Nordlund D, Bergmann U, Cavalleri M, Odelius M, Ogasawara H, Näslund LA, Hirsch TK, Ojamäe L, Glatzel P, Pettersson LG, Nilsson A.

Science. 2004 May 14;304(5673):995-9. Epub 2004 Apr 1.

13.

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional.

McGrath MJ, Kuo IF, Siepmann JI.

Phys Chem Chem Phys. 2011 Nov 28;13(44):19943-50. doi: 10.1039/c1cp21890e. Epub 2011 Sep 26.

PMID:
21952178
14.

Molecular dynamics simulation of nonlinear spectroscopies of intermolecular motions in liquid water.

Yagasaki T, Saito S.

Acc Chem Res. 2009 Sep 15;42(9):1250-8. doi: 10.1021/ar900007s.

PMID:
19469530
15.

Effect of temperature and pressure on the structure, dynamics, and hydrogen bond properties of liquid N-methylacetamide: a molecular dynamics study.

Pattanayak SK, Prashar N, Chowdhuri S.

J Chem Phys. 2011 Apr 21;134(15):154506. doi: 10.1063/1.3578467.

PMID:
21513394
16.

Van der Waals effects in ab initio water at ambient and supercritical conditions.

Jonchiere R, Seitsonen AP, Ferlat G, Saitta AM, Vuilleumier R.

J Chem Phys. 2011 Oct 21;135(15):154503. doi: 10.1063/1.3651474. Erratum in: J Chem Phys. 2015 Nov 28;143(20):209902.

PMID:
22029320
17.
18.

The inhomogeneous structure of water at ambient conditions.

Huang C, Wikfeldt KT, Tokushima T, Nordlund D, Harada Y, Bergmann U, Niebuhr M, Weiss TM, Horikawa Y, Leetmaa M, Ljungberg MP, Takahashi O, Lenz A, Ojamäe L, Lyubartsev AP, Shin S, Pettersson LG, Nilsson A.

Proc Natl Acad Sci U S A. 2009 Sep 8;106(36):15214-8. doi: 10.1073/pnas.0904743106. Epub 2009 Aug 13.

19.

Pressure response of Raman spectra of water and its implication to the change in hydrogen bond interaction.

Okada T, Komatsu K, Kawamoto T, Yamanaka T, Kagi H.

Spectrochim Acta A Mol Biomol Spectrosc. 2005 Aug;61(10):2423-7.

PMID:
16029865
20.

Spatial hydration maps and dynamics of naphthalene in ambient and supercritical water.

Svishchev IM, Plugatyr A, Nahtigal IG.

J Chem Phys. 2008 Mar 28;128(12):124514. doi: 10.1063/1.2894472.

PMID:
18376950

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