Olivier Parisel
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Explore the profile of Olivier Parisel including associated specialties, affiliations and a list of published articles.
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Articles
28
Citations
123
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Recent Articles
1.
Devereux M, van Severen M, Parisel O, Piquemal J, Gresh N
J Chem Theory Comput
. 2015 Nov;
7(1):138-47.
PMID: 26606227
Reduced Variational Space (RVS) calculations are reported that afford insight into the energetic origins of the hemi- and holo-directing behavior of [Pb(H2O)n](2+) complexes. It is shown that the distribution of...
2.
van Severen M, Ryde U, Parisel O, Piquemal J
J Chem Theory Comput
. 2015 Nov;
9(5):2416-24.
PMID: 26583732
Pb(2+) complexes can attain several different topologies, depending of the shape of the Pb 6s6p lone pair. In this paper, we study structures with a bisdirected Pb lone pair with...
3.
Chaudret R, Contreras-Garcia J, Delcey M, Parisel O, Yang W, Piquemal J
J Chem Theory Comput
. 2014 May;
10(5):1900-1909.
PMID: 24860276
In this contribution, we propose a deeper understanding of the electronic effects affecting the nucleation of water around the Au and Hg metal cations using quantum chemistry. To do so,...
4.
Melia C, Ferrer S, rezac J, Parisel O, Reinaud O, Moliner V, et al.
Chemistry
. 2013 Nov;
19(51):17328-37.
PMID: 24259416
In Nature, the family of copper monooxygenases comprised of peptidylglycine α-hydroxylating monooxygenase (PHM), dopamine β-monooxygenase (DβM), and tyramine β-monooxygenase (TβM) is known to perform dioxygen-dependent hydroxylation of aliphatic C-H bonds...
5.
Gourlaouen C, Parisel O, Gerard H
Dalton Trans
. 2011 Sep;
40(42):11282-8.
PMID: 21952712
In this article, we resort to first-principles molecular dynamic simulations to examine the thermal effects on the structure of [Pb(CO)(n)](2+) complexes. Values of n are chosen to sample structures where...
6.
Chaudret R, Gresh N, Parisel O, Piquemal J
J Comput Chem
. 2011 Jul;
32(14):2949-57.
PMID: 21793002
We have quantified the extent of the nonadditivity of the short-range exchange-repulsion energy, E(exch-rep), in several polycoordinated complexes of alkali, alkaline-earth, transition, and metal cations. This was done by performing...
7.
de la Lande A, Salahub D, Maddaluno J, Scemama A, Pilme J, Parisel O, et al.
J Comput Chem
. 2011 Mar;
32(6):1178-82.
PMID: 21387344
Although potentially powerful, molecular oxygen is an inert oxidant due to the triplet nature of its ground state. Therefore, many enzymesse various metal cations (M) to produce singlet active species...
8.
Unraveling low-barrier hydrogen bonds in complex systems with a simple quantum topological criterion
Chaudret R, Cisneros G, Parisel O, Piquemal J
Chemistry
. 2011 Feb;
17(10):2833-7.
PMID: 21308813
No abstract available.
9.
Coquiere D, de la Lande A, Parisel O, Prange T, Reinaud O
Chemistry
. 2009 Sep;
15(44):11912-7.
PMID: 19777509
A Zn(II)-funnel complex based on a calix[6]arene ligand decorated with three tris(imidazolyl) arms at one end of the cone and three NH(2) substituents at the other end, acts as a...
10.
de la Lande A, Salahub D, Moliner V, Gerard H, Piquemal J, Parisel O
Inorg Chem
. 2009 Jul;
48(15):7003-5.
PMID: 19586039
A mononuclear cuprous complex is proposed as a novel in silico model for the Cu(M) active site of noncoupled copper monooxygenases. To the best of our knowledge, it is one...