Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes
Chaudret, Robin, Gresh, Nohad, Parisel, Olivier, Piquemal, Jean-Philip
Published in Journal of computational chemistry (15.11.2011)
Published in Journal of computational chemistry (15.11.2011)
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Journal Article
Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations
Meliá, Conchín, Ferrer, Silvia, Řezáč, Jan, Parisel, Olivier, Reinaud, Olivia, Moliner, Vicent, de la Lande, Aurélien
Published in Chemistry : a European journal (16.12.2013)
Published in Chemistry : a European journal (16.12.2013)
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Journal Article
First Solvation Shell of the Cu(II) Aqua Ion: Evidence for Fivefold Coordination
Pasquarello, Alfredo, Petri, Ingrid, Salmon, Philip S., Parisel, Olivier, Car, Roberto, Tóth, Éva, Powell, D. Hugh, Fischer, Henry E., Helm, Lothar, Merbach, André E.
Published in Science (American Association for the Advancement of Science) (02.02.2001)
Published in Science (American Association for the Advancement of Science) (02.02.2001)
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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 (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+)
Gourlaouen, Christophe, Piquemal, Jean-Philip, Saue, Trond, Parisel, Olivier
Published in Journal of computational chemistry (30.01.2006)
Published in Journal of computational chemistry (30.01.2006)
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Journal Article
Electronic and Vibrational Spectra Of Matrix-Isolated Pyrene Radical Cations: Theoretical and Experimental Aspects
Vala, Martin, Szczepanski, Jan, Pauzat, Francoise, Parisel, Olivier, Talbi, Dahbia, Ellinger, Yves
Published in Journal of physical chemistry (1952) (01.09.1994)
Published in Journal of physical chemistry (1952) (01.09.1994)
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Journal Article
Exploring the Hydration of Pb 2+ : Ab Initio Studies and First‐Principles Molecular Dynamics
Gourlaouen, Christophe, Gérard, Hélène, Parisel, Olivier
Published in Chemistry : a European journal (23.06.2006)
Published in Chemistry : a European journal (23.06.2006)
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Journal Article
Revisiting H 2 O Nucleation around Au + and Hg 2+ : The Peculiar "Pseudo-Soft" Character of the Gold Cation
Chaudret, Robin, Contreras-Garcia, Julia, Delcey, Mickaël, Parisel, Olivier, Yang, Weitao, Piquemal, Jean-Philip
Published in Journal of chemical theory and computation (13.05.2014)
Published in Journal of chemical theory and computation (13.05.2014)
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Journal Article
Revisiting H2O Nucleation around Au + and Hg 2+ : The Peculiar “Pseudo-Soft” Character of the Gold Cation
Chaudret, Robin, Contreras-García, Julia, Delcey, Mickaël, Parisel, Olivier, Yang, Weitao, Piquemal, Jean-Philip
Published in Journal of chemical theory and computation (16.04.2014)
Published in Journal of chemical theory and computation (16.04.2014)
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Journal Article
Revisiting the holo- and hemidirected structural transition within the [Pb(CO)n]2+ model series using first-principles molecular dynamics
Gourlaouen, Christophe, Parisel, Olivier, Gérard, Hélène
Published in Dalton transactions : an international journal of inorganic chemistry (14.11.2011)
Published in Dalton transactions : an international journal of inorganic chemistry (14.11.2011)
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Journal Article
Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar “Pseudo-Soft” Character of the Gold Cation
Chaudret, Robin, Contreras-Garcia, Julia, Delcey, Mickaël, Parisel, Olivier, Yang, Weitao, Piquemal, Jean-Philip
Published in Journal of chemical theory and computation (13.05.2014)
Published in Journal of chemical theory and computation (13.05.2014)
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Journal Article
Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n](2+) Complexes and Development of a Pb(2+) Polarizable Force Field
Devereux, Mike, van Severen, Marie-Céline, Parisel, Olivier, Piquemal, Jean-Philip, Gresh, Nohad
Published in Journal of chemical theory and computation (11.01.2011)
Published in Journal of chemical theory and computation (11.01.2011)
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Journal Article
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
Piquemal, Jean‐Philip, Marquez, Antonio, Parisel, Olivier, Giessner–Prettre, Claude
Published in Journal of computational chemistry (30.07.2005)
Published in Journal of computational chemistry (30.07.2005)
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Journal Article
Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways
de la Lande, Aurélien, Parisel, Olivier, Gérard, Hélène, Moliner, Vicente, Reinaud, Olivia
Published in Chemistry : a European journal (18.07.2008)
Published in Chemistry : a European journal (18.07.2008)
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Journal Article
Application of the topological analysis of the electronic localization function to archetypical [Pb(II)L n ] p complexes: The bonding of Pb 2+ revisited
van Severen, Marie‐Céline, Gourlaouen, Christophe, Parisel, Olivier
Published in Journal of computational chemistry (15.01.2010)
Published in Journal of computational chemistry (15.01.2010)
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Journal Article
Application of the topological analysis of the electronic localization function to archetypical [Pb(II) L^sub n^]^sup p^ complexes: The bonding of Pb^sup 2+^ revisited
van Severen, Marie-Céline, Gourlaouen, Christophe, Parisel, Olivier
Published in Journal of computational chemistry (15.01.2010)
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Published in Journal of computational chemistry (15.01.2010)
Journal Article