Parisel O - Search Results

1

Exploring the hydration of Pb2+: ab initio studies and first-principles molecular dynamics.

Gourlaouen C, Gérard H, Parisel O. Gourlaouen C, et al. Among authors: parisel o. Chemistry. 2006 Jun 23;12(19):5024-32. doi: 10.1002/chem.200600045. Chemistry. 2006. PMID: 16642524

2

First-principles molecular dynamics evaluation of thermal effects on the NMR (1)J(Li,C) spin-spin coupling.

de la Lande A, Fressigné C, Gérard H, Maddaluno J, Parisel O. de la Lande A, et al. Among authors: parisel o. Chemistry. 2007;13(12):3459-69. doi: 10.1002/chem.200601108. Chemistry. 2007. PMID: 17225217

3

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

4

Revisiting the holo- and hemidirected structural transition within the [Pb(CO)n]2+ model series using first-principles molecular dynamics.

Gourlaouen C, Parisel O, Gérard H. Gourlaouen C, et al. Among authors: parisel o. Dalton Trans. 2011 Nov 14;40(42):11282-8. doi: 10.1039/c1dt10604j. Epub 2011 Sep 26. Dalton Trans. 2011. PMID: 21952712

5

Revisiting the structure of (LiCH3)n aggregates using Car-Parrinello molecular dynamics.

Gérard H, de la Lande A, Maddaluno J, Parisel O, Tuckerman ME. Gérard H, et al. Among authors: parisel o. J Phys Chem A. 2006 Apr 13;110(14):4787-94. doi: 10.1021/jp056326h. J Phys Chem A. 2006. PMID: 16599447

6

Is an electronic shield at the molecular origin of lead poisoning? A computational modeling experiment.

Gourlaouen C, Parisel O. Gourlaouen C, et al. Among authors: parisel o. Angew Chem Int Ed Engl. 2007;46(4):553-6. doi: 10.1002/anie.200603037. Angew Chem Int Ed Engl. 2007. PMID: 17152108 No abstract available.

7

Theoretical exploration of the oxidative properties of a [(tren Me1)CuO2]+ adduct relevant to copper monooxygenase enzymes: insights into competitive dehydrogenation versus hydroxylation reaction pathways.

de la Lande A, Parisel O, Gérard H, Moliner V, Reinaud O. de la Lande A, et al. Among authors: parisel o. Chemistry. 2008;14(21):6465-73. doi: 10.1002/chem.200701595. Chemistry. 2008. PMID: 18512825

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

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

10

[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

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