Parisel O - Search Results

1

Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n](2+) Complexes and Development of a Pb(2+) Polarizable Force Field.

Devereux M, van Severen MC, Parisel O, Piquemal JP, Gresh N. Devereux M, et al. Among authors: parisel o. J Chem Theory Comput. 2011 Jan 11;7(1):138-47. doi: 10.1021/ct1004005. Epub 2010 Nov 30. J Chem Theory Comput. 2011. PMID: 26606227

2

Revisiting H₂O Nucleation around Au⁺ and Hg²⁺: The Peculiar "Pseudo-Soft" Character of the Gold Cation.

Chaudret R, Contreras-Garcia J, Delcey M, Parisel O, Yang W, Piquemal JP. Chaudret R, et al. Among authors: parisel o. J Chem Theory Comput. 2014 May 13;10(5):1900-1909. doi: 10.1021/ct4006135. Epub 2014 Mar 18. J Chem Theory Comput. 2014. PMID: 24860276 Free PMC article.

3

Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins.

Van Severen MC, Ryde U, Parisel O, Piquemal JP. Van Severen MC, et al. Among authors: parisel o. J Chem Theory Comput. 2013 May 14;9(5):2416-24. doi: 10.1021/ct300524v. Epub 2013 Apr 23. J Chem Theory Comput. 2013. PMID: 26583732

4

Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks.

de Courcy B, Pedersen LG, Parisel O, Gresh N, Silvi B, Pilmé J, Piquemal JP. de Courcy B, et al. Among authors: parisel o. J Chem Theory Comput. 2010 Mar 12;6(4):1048-1063. doi: 10.1021/ct100089s. J Chem Theory Comput. 2010. PMID: 20419068 Free PMC article.

5

Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M(p+) = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+).

Gourlaouen C, Piquemal JP, Saue T, Parisel O. Gourlaouen C, et al. Among authors: parisel o. J Comput Chem. 2006 Jan 30;27(2):142-56. doi: 10.1002/jcc.20329. J Comput Chem. 2006. PMID: 16312018

6

[Pb(H2O)]2+ and [Pb(OH)]+: four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis.

Gourlaouen C, Piquemal JP, Parisel O. Gourlaouen C, et al. Among authors: parisel o. J Chem Phys. 2006 May 7;124(17):174311. doi: 10.1063/1.2186994. J Chem Phys. 2006. PMID: 16689575

7

Understanding lead chemistry from topological insights: the transition between holo- and hemidirected structures within the [Pb(CO)n]2+ model series.

Gourlaouen C, Gérard H, Piquemal JP, Parisel O. Gourlaouen C, et al. Among authors: parisel o. Chemistry. 2008;14(9):2730-43. doi: 10.1002/chem.200701265. Chemistry. 2008. PMID: 18232031

8

Application of the topological analysis of the electronic localization function to archetypical [Pb(II)Ln]p complexes: the bonding of Pb2+ revisited.

van Severen MC, Gourlaouen C, Parisel O. van Severen MC, et al. Among authors: parisel o. J Comput Chem. 2010 Jan 15;31(1):185-94. doi: 10.1002/jcc.21309. J Comput Chem. 2010. PMID: 19421998

9

Many-body exchange-repulsion in polarizable molecular mechanics. I. Orbital-based approximations and applications to hydrated metal cation complexes.

Chaudret R, Gresh N, Parisel O, Piquemal JP. Chaudret R, et al. Among authors: parisel o. J Comput Chem. 2011 Nov 15;32(14):2949-57. doi: 10.1002/jcc.21865. Epub 2011 Jul 25. J Comput Chem. 2011. PMID: 21793002

10

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contribution.

Piquemal JP, Marquez A, Parisel O, Giessner-Prettre C. Piquemal JP, et al. Among authors: parisel o. J Comput Chem. 2005 Jul 30;26(10):1052-62. doi: 10.1002/jcc.20242. J Comput Chem. 2005. PMID: 15898112

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