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Inorganic Chemistry|August 14, 1996
Trans or (Unusual) Cis Geometry in d(2) Octahedral Dioxo Complexes. A DFT StudyIsabelle Demachy, Yves JeanChemical Communications (Cambridge, England)|May 13, 2003
Why [CpW(CO)3]+ reduces H2 to dihydrideHervé Lesnard, Isabelle Demachy, Yves Jean, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|December 19, 2006
2,2'-Biphosphinines and 2,2'-bipyridines in homoleptic dianionic Group 4 complexes and neutral 2,2'-biphosphinine Group 6 d(6) metal complexes: octahedral versus trigonal-prismatic geometriesHervé Lesnard, Thibault Cantat, Pascal Le Floch, et al.The Journal of Physical Chemistry. B|December 27, 2005
Water condensation in hydrophobic silicalite-1 zeolite: a molecular simulation studyNicolas Desbiens, Anne Boutin, Isabelle DemachyJournal of Chemical Theory and Computation|November 25, 2015
Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical ModelingJan Řezáč, Bernard Lévy, Isabelle Demachy, et al.Journal of Computational Chemistry|May 5, 2017
Theoretical estimation of redox potential of biological quinone cofactorsNatacha Gillet, Bernard Lévy, Vicent Moliner, et al.Journal of Chemical Theory and Computation|November 20, 2015
Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoBNatacha Gillet, Bernard Lévy, Vicent Moliner, et al.Proteins|November 21, 2009
Relation between pH, structure, and absorption spectrum of Cerulean: a study by molecular dynamics and TD DFT calculationsGermain Vallverdu, Isabelle Demachy, Fabienne Mérola, et al.Journal of the American Chemical Society|September 20, 2011
Low-temperature chromophore isomerization reveals the photoswitching mechanism of the fluorescent protein PadronAline Regis Faro, Philippe Carpentier, Gabriella Jonasson, et al.Journal of Chemical Theory and Computation|November 25, 2015
Excited State Dynamics of the Green Fluorescent Protein on the Nanosecond Time ScaleGabriella Jonasson, Jean-Marie Teuler, Germain Vallverdu, et al.Pageof 24