O. Parisel

发表

Progress Towards Accurate Molecular Modeling of Metal Complexes Using Polarizable Force Fields

T. Darden, N. Gresh, J. Piquemal, 2009 .

Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics

Nohad Gresh, Jean-Philip Piquemal, Olivier Parisel, 2009 .

What can be learnt on biologically relevant systems from the topological analysis of the electron localization function

J. Piquemal, J. Bergès, B. Silvi, 2008 .

Toward a ligand specific of Pb2+ with respect to the Zn2+ and Ca2+ cations: A track from quantum chemistry

J. Piquemal, R. Chaudret, M. V. Severen, 2012 .

Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling.

V. Moliner, O. Parisel, A. de la Lande, 2007, The Journal of chemical physics.

Trends in ns2np0 [M(CO)]q+ complexes: From germanium to element 114 (Uuq)

J. Piquemal, O. Parisel, C. Gourlaouen, 2009 .

Understanding lead chemistry from topological insights: the transition between holo- and hemidirected structures within the [Pb(CO)n]2+ model series.

J. Piquemal, O. Parisel, H. Gérard, 2008, Chemistry.

Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis

T. Darden, J. Piquemal, O. Parisel, 2010, Interdisciplinary Sciences: Computational Life Sciences.

Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins.

U. Ryde, J. Piquemal, O. Parisel, 2013, Journal of chemical theory and computation.

Enforcing hemidirectionality in Pb(II) complexes: The importance of anionic ligands

J. Piquemal, M. V. Severen, O. Parisel, 2011 .

Understanding the toxicology of lead at a molecular level: Pb(II) 6s lone pair can be bisdirected in proteins

U. Ryde, J. Piquemal, M. V. Severen, 2014 .

The electroaffinity of O2 by DFT and coupled MCSCF/peturbation approaches. A computational experiment

C. Giessner-Prettre, O. Parisel, Y. Ellinger, 1996 .

Search for hydrogen-helium molecular species in space

J. Maillard, O. Parisel, M. Bacchus-Montabonel, 2017 .

Electronic and Vibrational Spectra Of Matrix-Isolated Pyrene Radical Cations: Theoretical and Experimental Aspects

O. Parisel, D. Talbi, F. Pauzat, 1994 .

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.

V. Moliner, O. Parisel, O. Reinaud, 2008, Chemistry.

Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n](2+) Complexes and Development of a Pb(2+) Polarizable Force Field.

N. Gresh, M. Devereux, J. Piquemal, 2011, Journal of chemical theory and computation.

Rapid synthesis of quinoline-4-carboxylic acid derivatives from arylimines and 2-substituted acrylates or acrylamides under indium(III) chloride and microwave activations. Scope and limitations of the reaction.

O. Parisel, M. Lasne, C. Perrio, 2005, Organic & biomolecular chemistry.

Replacement of a nitrogen by a phosphorus donor in biomimetic copper complexes: a surprising and informative case study with calix[6]arene-based cryptands.

O. Parisel, O. Reinaud, A. de la Lande, 2009, Inorganic chemistry.

First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination.

R. Car, A. Pasquarello, O. Parisel, 2001, Science.

Competitive ligand/chelate binding in (Cu(TMPA)) + and (Cu(tren)) + based complexes

J. Piquemal, S. Ulmer, O. Parisel, 2011 .

Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations.

V. Moliner, O. Parisel, O. Reinaud, 2013, Chemistry.

Directional control and supramolecular protection allowing the chemo- and regioselective transformation of a triamine.

T. Prangé, O. Parisel, O. Reinaud, 2009, Chemistry.

Multipoint molecular recognition within a calix[6]arene funnel complex

Olivier Parisel, Sergio Martí, T. Prangé, 2009, Proceedings of the National Academy of Sciences.

Dioxygen activation by mononuclear copper enzymes: insights from a tripodal ligand mimicking their Cu(M) coordination sphere.

D. Salahub, J. Piquemal, V. Moliner, 2009, Inorganic chemistry.

Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients

Jacques Weber, Olivier Parisel, Tomasz Adam Wesolowski, 1997 .

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

O. Parisel, H. Gérard, C. Gourlaouen, 2006, Chemistry.

Electronic and vibrational spectra of matrix isolated anthracene radical cations - Experimental and theoretical aspects

O. Parisel, D. Talbi, M. Vala, 1993 .

Study of the electronic structure and spectra of diphenylcarbene conformers in their ground state and lower excited states

J. Flament, O. Parisel, G. Berthier, 1993 .

Conformational dependence of electronic spectra and zero-field splitting parameters in 2-naphthylphenylcarbene

O. Parisel, G. Berthier, E. Migirdicyan, 1995 .

Many‐body exchange‐repulsion in polarizable molecular mechanics. I. orbital‐based approximations and applications to hydrated metal cation complexes

Nohad Gresh, Jean-Philip Piquemal, Olivier Parisel, 2011, J. Comput. Chem..

Quantum Molecular Systems in Astrophysics: the Illustrative Example of Interstellar Nitriles and Silanitriles

O. Parisel, D. Talbi, 2000 .

Second-order perturbation theory using correlated orbitals. II. A coupled MCSCF perturbation strategy for electronic spectra and its applications to ethylene, formaldehyde and vinylidene

O. Parisel, Y. Ellinger, 1996 .

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+)

Jean-Philip Piquemal, Olivier Parisel, Christophe Gourlaouen, 2006, J. Comput. Chem..

Interstellar silicon-nitrogen chemistry. I. The microwave and the infrared signatures of the HSiN, HNSi, HSiNH2, HNSiH2 and HSiNH+ species

O. Parisel, Y. Ellinger, M. Hanus, 1996 .

INTERSTELLAR SILICON-NITROGEN CHEMISTRY. III: THE SPECTRAL SIGNATURES OF THE H2SIN+ MOLECULAR ION

O. Parisel, Y. Ellinger, M. Hanus, 1996 .

Second-order perturbation theory using correlated orbitals. I. Full-valence reference functions

O. Parisel, Y. Ellinger, 1994 .

Electronic distribution influence on molecular mechanics results

N. Gresh, C. Giessner-Prettre, O. Parisel, 1998 .

Understanding selectivity of hard and soft metal cations within biological systems using the subvalence concept. I. Application to blood coagulation: direct cation-protein electronic effects vs. indirect interactions through water networks.

L. Pedersen, N. Gresh, B. de Courcy, 2010, Journal of chemical theory and computation.

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

Jean-Philip Piquemal, Antonio Marquez, Olivier Parisel, 2005, J. Comput. Chem..

Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar “Pseudo-Soft” Character of the Gold Cation

Mickaël G. Delcey, Weitao Yang, J. Piquemal, 2014, Journal of chemical theory and computation.

Importance of backdonation in [M-(CO)]p+ complexes isoelectronic to [Au-(CO)]+.

J. Piquemal, O. Parisel, C. Gourlaouen, 2010, The Journal of chemical physics.

Beyond holo/hemidirectionality in Pb(II) complexes: Can the valence lone pair be bisdirected?

J. Piquemal, M. V. Severen, O. Parisel, 2009 .

Competitive coordination between lead and oligoelements with respect to some therapeutic heavy‐metal chelators

O. Parisel, C. Gourlaouen, 2008 .

Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.

T. Darden, J. Piquemal, G. Cisneros, 2008, International journal of quantum chemistry.

A Coupled MCSCF-perturbation Treatment for Electronic Spectra

O. Parisel, Y. Ellinger, 1996 .

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

O. Parisel, C. Gourlaouen, 2007, Angewandte Chemie.

Gas-phase folding of a two-residue model peptide chain: on the importance of an interplay between experiment and theory.

Himansu S. Biswal, B. de Courcy, J. Piquemal, 2010, Journal of the American Chemical Society.

Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge.

Olivier Parisel, Sergio Martí, Vicent Moliner, 2007, Journal of the American Chemical Society.

Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN

V. Moliner, O. Parisel, O. Reinaud, 2006, JBIC Journal of Biological Inorganic Chemistry.

Lead substitution in synaptotagmin: a case study.

J. Piquemal, O. Parisel, Marie-Céline van Severen, 2010, The journal of physical chemistry. B.

Application of the topological analysis of the electronic localization function to archetypical [Pb(II)Ln]p complexes: The bonding of Pb2+ revisited

Olivier Parisel, Marie-Céline van Severen, Christophe Gourlaouen, 2010, J. Comput. Chem..

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

J. Piquemal, O. Parisel, C. Gourlaouen, 2006, The Journal of chemical physics.

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

Jacques Maddaluno, Olivier Parisel, O. Parisel, 2007, Chemistry.

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

O. Parisel, H. Gérard, C. Gourlaouen, 2011, Dalton transactions.

Computational checking of aromatic models for interstellar UVU absorption

O. Parisel, Y. Ellinger, 2008 .

Shuffling lithiated mixed aggregates: NMR and Car-Parrinello molecular dynamics reveal an unexpected associative pathway.

O. Parisel, A. de la Lande, H. Gérard, 2009, Chemical communications.

Multinuclear NMR study of the aggregates between methyllithium and lithium bromide in toluene

C. Giessner-Prettre, O. Parisel, H. Oulyadi, 2003 .

Interstellar Silicon−Nitrogen Chemistry. 2. Spectral Signatures of the SiNH2+ Molecular Ion

O. Parisel, Y. Ellinger, A. Hanus, 1996 .

Spin‐driven activation of dioxygen in various metalloenzymes and their inspired models

A. Scemama, M. Caffarel, D. Salahub, 2011, J. Comput. Chem..

Unraveling low-barrier hydrogen bonds in complex systems with a simple quantum topological criterion.

R. Chaudret, O. Parisel, Jean‐Philip Piquemal, 2011, Chemistry.