Olivier Parisel

发表

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

Jean-Philip Piquemal, Aurélien de la Lande, Dennis R. Salahub, 2011, J. Comput. Chem..

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..

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..

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..

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..

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.

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

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

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 .

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

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

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.