Publications by authors named "Olivier Parisel"

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Revisiting HO Nucleation around Au and Hg: The Peculiar "Pseudo-Soft" Character of the Gold Cation.
Robin Chaudret, Julia Contreras-Garcia, Mickaël Delcey, Olivier Parisel, Weitao Yang

J Chem Theory Comput· May 2014

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Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations.
Conchín Meliá, Silvia Ferrer, Jan Řezáč, Olivier Parisel, Olivia Reinaud

Chemistry· December 2013

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Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins.
Marie-Céline Van Severen, Ulf Ryde, Olivier Parisel, Jean-Philip Piquemal

J Chem Theory Comput· May 2013

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Many-body exchange-repulsion in polarizable molecular mechanics. I. Orbital-based approximations and applications to hydrated metal cation complexes.
Robin Chaudret, Nohad Gresh, Olivier Parisel, Jean-Philip Piquemal

J Comput Chem· November 2011

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Revisiting the holo- and hemidirected structural transition within the [Pb(CO)n]2+ model series using first-principles molecular dynamics.
Christophe Gourlaouen, Olivier Parisel, Hélène Gérard

Dalton Trans· November 2011

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Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
Aurelien de la Lande, Dennis R Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilme, Olivier Parisel

J Comput Chem· April 2011

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Unraveling low-barrier hydrogen bonds in complex systems with a simple quantum topological criterion.
Robin Chaudret, G Andrés Cisneros, Olivier Parisel, Jean-Philip Piquemal

Chemistry· March 2011

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Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n](2+) Complexes and Development of a Pb(2+) Polarizable Force Field.
Mike Devereux, Marie-Céline van Severen, Olivier Parisel, Jean-Philip Piquemal, Nohad Gresh

J Chem Theory Comput· January 2011

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Application of the topological analysis of the electronic localization function to archetypical [Pb(II)Ln]p complexes: the bonding of Pb2+ revisited.
Marie-Céline van Severen, Christophe Gourlaouen, Olivier Parisel

J Comput Chem· January 2010

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Directional control and supramolecular protection allowing the chemo- and regioselective transformation of a triamine.
David Coquière, Aurélien de la Lande, Olivier Parisel, Thierry Prangé, Olivia Reinaud

Chemistry· November 2009

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Dioxygen activation by mononuclear copper enzymes: insights from a tripodal ligand mimicking their Cu(M) coordination sphere.
Aurélien de la Lande, Dennis Salahub, Vicent Moliner, Hélène Gérard, Jean-Philip Piquemal, Olivier Parisel

Inorg Chem· August 2009

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Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complex.
David Coquière, Aurélien de la Lande, Sergio Martí, Olivier Parisel, Thierry Prangé

Proc Natl Acad Sci U S A· June 2009

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Replacement of a nitrogen by a phosphorus donor in biomimetic copper complexes: a surprising and informative case study with calix[6]arene-based cryptands.
Diana Over, Aurélien de la Lande, Xianshun Zeng, Olivier Parisel, Olivia Reinaud

Inorg Chem· May 2009

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Shuffling lithiated mixed aggregates: NMR and Car-Parrinello molecular dynamics reveal an unexpected associative pathway.
Franck Paté, Hélène Gérard, Hassan Oulyadi, Aurélien de la Lande, Anne Harrison-Marchand, Olivier Parisel

Chem Commun (Camb)· January 2009

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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.
Aurélien de la Lande, Olivier Parisel, Hélène Gérard, Vicente Moliner, Olivia Reinaud

Chemistry· September 2008

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Understanding lead chemistry from topological insights: the transition between holo- and hemidirected structures within the [Pb(CO)n]2+ model series.
Christophe Gourlaouen, Hélène Gérard, Jean-Philip Piquemal, Olivier Parisel

Chemistry· June 2008

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Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge.
Aurélien de la Lande, Sergio Martí, Olivier Parisel, Vicent Moliner

J Am Chem Soc· September 2007

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First-principles molecular dynamics evaluation of thermal effects on the NMR (1)J(Li,C) spin-spin coupling.
Aurélien de la Lande, Catherine Fressigné, Hélène Gérard, Jacques Maddaluno, Olivier Parisel

Chemistry· August 2007

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Is an electronic shield at the molecular origin of lead poisoning? A computational modeling experiment.
Christophe Gourlaouen, Olivier Parisel

Angew Chem Int Ed Engl· April 2007

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Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling.
Aurélien de la Lande, Vicent Moliner, Olivier Parisel

J Chem Phys· January 2007

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Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN.
Aurélien de la Lande, Hélène Gérard, Vicent Moliner, Guillaume Izzet, Olivia Reinaud, Olivier Parisel

J Biol Inorg Chem· July 2006

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Exploring the hydration of Pb2+: ab initio studies and first-principles molecular dynamics.
Christophe Gourlaouen, Hélène Gérard, Olivier Parisel

Chemistry· June 2006

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

J Chem Phys· May 2006

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Revisiting the structure of (LiCH3)n aggregates using Car-Parrinello molecular dynamics.
Hélène Gérard, Aurélien de la Lande, Jacques Maddaluno, Olivier Parisel, Mark E Tuckerman

J Phys Chem A· April 2006

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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+).
Christophe Gourlaouen, Jean-Philip Piquemal, Trond Saue, Olivier Parisel

J Comput Chem· January 2006

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