Nieto-Draghi C - Search Results

1

Prediction of transport properties by molecular simulation: methanol and ethanol and their mixture.

Guevara-Carrion G, Nieto-Draghi C, Vrabec J, Hasse H. Guevara-Carrion G, et al. J Phys Chem B. 2008 Dec 25;112(51):16664-74. doi: 10.1021/jp805584d. J Phys Chem B. 2008. PMID: 19367909

2

Extension of a charged anisotropic united atoms model to polycyclic aromatic compounds.

Creton B, de Bruin T, Lachet V, Nieto-Draghi C. Creton B, et al. J Phys Chem B. 2010 May 20;114(19):6522-30. doi: 10.1021/jp101649g. J Phys Chem B. 2010. PMID: 20420410

3

Diffusion coefficients in CO2/n-alkane binary liquid mixtures by molecular simulation.

Zabala D, Nieto-Draghi C, de Hemptinne JC, López de Ramos AL. Zabala D, et al. J Phys Chem B. 2008 Dec 25;112(51):16610-8. doi: 10.1021/jp8042329. J Phys Chem B. 2008. PMID: 19367942

4

Transferable force field for equilibrium and transport properties in linear, branched, and bifunctional amines I. Primary amines.

Orozco GA, Nieto-Draghi C, Mackie AD, Lachet V. Orozco GA, et al. J Phys Chem B. 2011 Dec 15;115(49):14617-25. doi: 10.1021/jp207601q. Epub 2011 Nov 11. J Phys Chem B. 2011. PMID: 22034922

5

Transferable force field for equilibrium and transport properties in linear and branched monofunctional and multifunctional amines. II. Secondary and tertiary amines.

Orozco GA, Nieto-Draghi C, Mackie AD, Lachet V. Orozco GA, et al. J Phys Chem B. 2012 May 31;116(21):6193-202. doi: 10.1021/jp302972p. Epub 2012 May 16. J Phys Chem B. 2012. PMID: 22551443

6

Molecular modeling of diffusion coefficient and ionic conductivity of CO2 in aqueous ionic solutions.

Garcia-Ratés M, de Hemptinne JC, Bonet Avalos J, Nieto-Draghi C. Garcia-Ratés M, et al. J Phys Chem B. 2012 Mar 8;116(9):2787-800. doi: 10.1021/jp2081758. Epub 2012 Feb 27. J Phys Chem B. 2012. PMID: 22292779

7

Anisotropic united atom model including the electrostatic interactions of benzene.

Bonnaud P, Nieto-Draghi C, Ungerer P. Bonnaud P, et al. J Phys Chem B. 2007 Apr 12;111(14):3730-41. doi: 10.1021/jp067695w. Epub 2007 Mar 21. J Phys Chem B. 2007. PMID: 17388536

8

Thermodynamically Consistent Force Field for Coarse-Grained Modeling of Aqueous Electrolyte Solution.

Nieto-Draghi C, Rousseau B. Nieto-Draghi C, et al. J Phys Chem B. 2019 Mar 14;123(10):2424-2431. doi: 10.1021/acs.jpcb.8b11190. Epub 2019 Mar 5. J Phys Chem B. 2019. PMID: 30785287

9

Thermodynamic and transport properties of carbon dioxide from molecular simulation.

Nieto-Draghi C, de Bruin T, Pérez-Pellitero J, Bonet Avalos J, Mackie AD. Nieto-Draghi C, et al. J Chem Phys. 2007 Feb 14;126(6):064509. doi: 10.1063/1.2434960. J Chem Phys. 2007. PMID: 17313231

10

Polyoxometalates in solution: Molecular dynamics simulations on the alpha-PW12O40(3-) Keggin anion in aqueous media.

López X, Nieto-Draghi C, Bo C, Avalos JB, Poblet JM. López X, et al. J Phys Chem A. 2005 Feb 17;109(6):1216-22. doi: 10.1021/jp046862u. J Phys Chem A. 2005. PMID: 16833432

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