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693 results

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Structure of the hydrated Ca(2+) and Cl(-): Combined X-ray absorption measurements and QM/MM MD simulations study.

Tongraar A, T-Thienprasert J, Rujirawat S, Limpijumnong S. Tongraar A, et al. Phys Chem Chem Phys. 2010 Sep 28;12(36):10876-87. doi: 10.1039/c0cp00136h. Epub 2010 Jul 29. Phys Chem Chem Phys. 2010. PMID: 20672165

Coupling CP-MD simulations and X-ray absorption spectroscopy: exploring the structure of oxaliplatin in aqueous solution.

Beret EC, Provost K, Müller D, Marcos ES. Beret EC, et al. J Phys Chem B. 2009 Sep 10;113(36):12343-52. doi: 10.1021/jp905415v. J Phys Chem B. 2009. PMID: 19685899

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.

Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ. Cauët E, et al. J Chem Phys. 2010 May 21;132(19):194502. doi: 10.1063/1.3421542. J Chem Phys. 2010. PMID: 20499974

Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.

Atta-Fynn R, Bylaska EJ, Schenter GK, de Jong WA. Atta-Fynn R, et al. J Phys Chem A. 2011 May 12;115(18):4665-77. doi: 10.1021/jp201043f. Epub 2011 Apr 18. J Phys Chem A. 2011. PMID: 21500828

Structural investigation of lanthanoid coordination: a combined XANES and molecular dynamics study.

D'Angelo P, Zitolo A, Migliorati V, Mancini G, Persson I, Chillemi G. D'Angelo P, et al. Inorg Chem. 2009 Nov 2;48(21):10239-48. doi: 10.1021/ic901264e. Inorg Chem. 2009. PMID: 19788258

Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+ and Cl- ions in solution.

Dang LX, Schenter GK, Glezakou VA, Fulton JL. Dang LX, et al. J Phys Chem B. 2006 Nov 30;110(47):23644-54. doi: 10.1021/jp064661f. J Phys Chem B. 2006. PMID: 17125322

Analysis and simulation of the structure of nanoparticles that undergo a surface-driven structural transformation.

Gilbert B, Zhang H, Huang F, Banfield JF, Ren Y, Haskel D, Lang JC, Srajer G, Jürgensen A, Waychunas GA. Gilbert B, et al. J Chem Phys. 2004 Jun 22;120(24):11785-95. doi: 10.1063/1.1752890. J Chem Phys. 2004. PMID: 15268213

Detection of second hydration shells in ionic solutions by XANES: computed spectra for Ni2+ in water based on molecular dynamics.

D'Angelo P, Roscioni OM, Chillemi G, Della Longa S, Benfatto M. D'Angelo P, et al. J Am Chem Soc. 2006 Feb 15;128(6):1853-8. doi: 10.1021/ja0562503. J Am Chem Soc. 2006. PMID: 16464084

Combined experimental and theoretical approach to the study of structure and dynamics of the most inert aqua ion [Ir(H2O)6]3+ in aqueous solution.

Carrera F, Torrico F, Richens DT, Muñoz-Paez A, Martínez JM, Pappalardo RR, Marcos ES. Carrera F, et al. J Phys Chem B. 2007 Jul 19;111(28):8223-33. doi: 10.1021/jp0713716. Epub 2007 Jun 21. J Phys Chem B. 2007. PMID: 17583938

Hydration properties of the bromide aqua ion: the interplay of first principle and classical molecular dynamics, and X-ray absorption spectroscopy.

D'Angelo P, Migliorati V, Guidoni L. D'Angelo P, et al. Inorg Chem. 2010 May 3;49(9):4224-31. doi: 10.1021/ic9025574. Inorg Chem. 2010. PMID: 20384288

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