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EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: application to the fit of oxaliplatin and derivatives.
J Chem Phys. 2013 Feb 28;138(8):084303. doi: 10.1063/1.4790516.
J Chem Phys. 2013.
PMID: 23464147
Axial structure of the Pd(II) aqua ion in solution.
Bowron DT, Beret EC, Martin-Zamora E, Soper AK, Marcos ES.
Bowron DT, et al. Among authors: beret ec.
J Am Chem Soc. 2012 Jan 18;134(2):962-7. doi: 10.1021/ja206422w. Epub 2011 Aug 31.
J Am Chem Soc. 2012.
PMID: 21830799
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Free gold clusters: beyond the static, monostructure description.
Beret EC, Ghiringhelli LM, Scheffler M.
Beret EC, et al.
Faraday Discuss. 2011;152:153-67; discussion 203-25. doi: 10.1039/c1fd00027f.
Faraday Discuss. 2011.
PMID: 22455043
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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
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Characterizing Pt-derived anticancer drugs from first principles: the case of oxaliplatin in aqueous solution.
Beret EC, Pappalardo RR, Marx D, Sánchez Marcos E.
Beret EC, et al.
Chemphyschem. 2009 May 11;10(7):1044-52. doi: 10.1002/cphc.200900027.
Chemphyschem. 2009.
PMID: 19253929
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Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations.
Beret EC, Martínez JM, Pappalardo RR, Marcos ES, Doltsinis NL, Marx D.
Beret EC, et al.
J Chem Theory Comput. 2008 Dec 9;4(12):2108-21. doi: 10.1021/ct800010q.
J Chem Theory Comput. 2008.
PMID: 26620482
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Aqueous PdII and PtII: anionic hydration revealed by Car-Parrinello simulations.
Beret EC, Pappalardo RR, Doltsinis NL, Marx D, Sánchez Marcos E.
Beret EC, et al.
Chemphyschem. 2008 Feb 1;9(2):237-40. doi: 10.1002/cphc.200700435.
Chemphyschem. 2008.
PMID: 18200478
No abstract available.
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