Zobrazeno 1 - 10
of 73
pro vyhledávání: '"Olivier Parisel"'
Autor:
E. Zicler, F. Pauzat, Marie-Christine Bacchus-Montabonel, Y. Ellinger, Jean-Pierre Maillard, Olivier Parisel
Publikováno v:
Astronomy and Astrophysics-A&A
Astronomy and Astrophysics-A&A, EDP Sciences, 2017, 607, pp.A61. ⟨10.1051/0004-6361/201731441⟩
Astronomy and Astrophysics-A&A, 2017, 607, pp.A61. ⟨10.1051/0004-6361/201731441⟩
Astronomy and Astrophysics-A&A, EDP Sciences, 2017, 607, pp.A61. ⟨10.1051/0004-6361/201731441⟩
Astronomy and Astrophysics-A&A, 2017, 607, pp.A61. ⟨10.1051/0004-6361/201731441⟩
Context. Helium, the second most abundant element in the Universe, with a relative abundance of He/H ~ 1/10, has never been observed in any other form than that of a neutral atom (He) or an ion (He+) in the interstellar medium. Since He is a noble ga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6263510e63f7e0a80c3ef23356b641f
https://hal.archives-ouvertes.fr/hal-02108350
https://hal.archives-ouvertes.fr/hal-02108350
Autor:
Jean-Philip Piquemal, Julia Contreras-García, Mickaël G. Delcey, Weitao Yang, Robin Chaudret, Olivier Parisel
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (5), pp.1900-1909. ⟨10.1021/ct4006135⟩
Journal of Chemical Theory and Computation, 2014, 10 (5), pp.1900-1909. ⟨10.1021/ct4006135⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (5), pp.1900-1909. ⟨10.1021/ct4006135⟩
Journal of Chemical Theory and Computation, 2014, 10 (5), pp.1900-1909. ⟨10.1021/ct4006135⟩
In this contribution, we propose a deeper understanding of the electronic effects affecting the nucleation of water around the Au+ and Hg2+ metal cations using quantum chemistry. To do so, and in order to go beyond usual energetical studies, we make
Autor:
Jean-Philip Piquemal, Hélène Gérard, Simon Ulmer, Olivier Parisel, Aurélien de la Lande, Lauréline Bonniard
Publikováno v:
Catalysis Today
Catalysis Today, Elsevier, 2011, 177 (1), pp.79-86. ⟨10.1016/j.cattod.2011.07.015⟩
Catalysis Today, 2011, 177 (1), pp.79-86. ⟨10.1016/j.cattod.2011.07.015⟩
Catalysis Today, Elsevier, 2011, 177 (1), pp.79-86. ⟨10.1016/j.cattod.2011.07.015⟩
Catalysis Today, 2011, 177 (1), pp.79-86. ⟨10.1016/j.cattod.2011.07.015⟩
The competition between coordination of an incoming ligand (CO, CH3CN, PH3, H2O, MeOH, PhOH and O2 in its triplet state) and decoordination of one arm of the tripod is examined in the case of the [Cu(TMPA)]+ and [Cu(tren)]+ complexes from a theoretic
Autor:
Anthony Scemama, Michel Caffarel, Jacques Maddaluno, Hélène Gérard, Jean-Philip Piquemal, Aurélien de la Lande, Dennis R. Salahub, Julien Pilmé, Olivier Parisel
Publikováno v:
Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2011, 32 (6), pp.1178-1182. ⟨10.1002/jcc.21698⟩
Journal of Computational Chemistry, Wiley, 2011, 32 (6), pp.1178-1182. ⟨10.1002/jcc.21698⟩
International audience; 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 M(n) O(2) . In this commu
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2010, 114 (11), pp.4005-4009. ⟨10.1021/jp910131r⟩
Journal of Physical Chemistry B, 2010, 114 (11), pp.4005-4009. ⟨10.1021/jp910131r⟩
Journal of Physical Chemistry B, American Chemical Society, 2010, 114 (11), pp.4005-4009. ⟨10.1021/jp910131r⟩
Journal of Physical Chemistry B, 2010, 114 (11), pp.4005-4009. ⟨10.1021/jp910131r⟩
Quantum chemistry computations have been used to investigate the possibility of a Pb(2+)/Ca(2+) substitution in the three calcium sites of the synaptotagmin enzyme. Provided explicit cation solvation is taken into account, it is shown that the substi
Publikováno v:
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2010, 2 (1), pp.3-11
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2010, 2 (1), pp.3-11. ⟨10.1007/s12539-010-0096-8⟩
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2010, 2 (1), pp.3-11
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2010, 2 (1), pp.3-11. ⟨10.1007/s12539-010-0096-8⟩
Following our previous study (Piquemal et al., New J. Chem., 2003, 27, 909), we present here a DFT study of the inhibition of the Tyrosinase enzyme. Broken-symmetry DFT computations are supplemented with Spin-Flip TD-DFT calculations, which, for the
Publikováno v:
Chemistry - A European Journal. 15:11912-11917
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 multipoint recognition host for polyfunctionalized guests. The selectiv
Autor:
Olivier Parisel, Sergio Martí, Aurélien de la Lande, Thierry Prangé, Olivia Reinaud, David Coquière
Publikováno v:
Proceedings of the National Academy of Sciences. 106:10449-10454
A multipoint recognition system based on a calix[6]arene is described. The calixarene core is decorated on alternating aromatic subunits by 3 imidazole arms at the small rim and 3 aniline groups at the large rim. This substitution pattern projects th
Publikováno v:
Inorganic Chemistry. 48:4317-4330
The aim of the paper is to characterize Cu complexes in the P(Ar)N(3) environment provided by ligands derived from triphenylphosphine P(C(6)H(4)CH(2)NHR)(3) and compare their coordination behavior and reactivity with those obtained with all-nitrogen
Publikováno v:
Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2009, 469 (1-3), pp.38-42. ⟨10.1016/j.cplett.2008.12.040⟩
Chemical Physics Letters, Elsevier, 2009, 469 (1-3), pp.38-42. ⟨10.1016/j.cplett.2008.12.040⟩
The present contribution reports investigations on the metal-ligand bond lengths and interaction energies in selected carbon monoxide complexes of metal cations sharing the n s 2 n p 0 valence configuration. 1- and 4-component DFT geometry optimizati