Conséquences budgétaires de l’innovation médicamenteuse à l’hôpital : exemple de la maladie de Fabry
J. Huault-Quentel
,
B. Sabatier
,
G. Chatellier
,
C. Karanfilovic
,
A. Ravaillant
,
et al.
Journal d'Economie Médicale , 2004, 6, 22, pp.291-298
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hal-01511736v1
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An single program multiple data strategy for calculation of anharmonic vibrations
Didier Bégué
,
N. Gohaud
,
Ross Brown
,
Claude Pouchan
Article dans une revue
istex
hal-01598735v1
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Prediction of the photoelectron spectrum for XPY2 (X = H, F, Cl; Y = O, S) type of molecules by ab initio and DFT methods
Didier Bégué
,
Jean-Marc Sotiropoulos
,
Claude Pouchan
,
D.Y. Zhang
Article dans une revue
hal-01598732v1
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Selective recognition of acetylcholine over choline by a fluorescent cage
Augustin Long
,
Nicolas Fantozzi
,
Sandra Pinet
,
Emilie Genin
,
Rémi Pétuya
,
et al.
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hal-02150162v1
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The importance of anharmonicity in predicting the IR spectra of low coordinated organoarsenic compounds
R. Marchal
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Didier Bégué
,
Anna Chrostowska
,
Claude Pouchan
Article dans une revue
hal-01566336v1
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Modern mass spectrometry for studying mass-independent fractionation of heavy stable isotopes in environmental and biological sciences
Vladimir Epov
,
D. Malinovskiy
,
F. Vanhaecke
,
Didier Bégué
,
Olivier François Xavier Donard
Article dans une revue
hal-01590303v1
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Conducting polyaniline composite: From syntheses in waterborne systems to chemical sensor devices
Mathieu Joubert
,
Myriam Bouhadid
,
Didier Bégué
,
Pierre Iratcabal
,
N. Redon
,
et al.
Article dans une revue
istex
hal-01564101v1
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Semiconducting mixtures.
Graham Morse
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Andreas Distler
,
Simon Dowland
,
Roger C. Hiorns
,
Didier Bégué
,
et al.
France, Patent n° : WO2017088955 A1. 2017, 150pp.; Chemical Indexing Equivalent to 167:31398 (EP)
Brevet
hal-01697108v1
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A-VCI: A flexible method to efficiently compute vibrational spectra
Marc Odunlami
,
Vincent Le Bris
,
Didier Bégué
,
Isabelle Baraille
,
Olivier Coulaud
Article dans une revue
hal-01534134v1
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Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case
Didier Bégué
,
Philippe Carbonnière
,
V. Barone
,
Claude Pouchan
Article dans une revue
istex
hal-01598742v1
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The bonding structure and dipole polarizability of two near-isoenergetic isomers of Si3
Didier Bégué
,
Claude Pouchan
,
G. Maroulis
,
D.Y. Zhang
Journal of Computational Methods in Sciences and Engineering , 2006, 6 (1-4), pp.223-231
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hal-01598730v1
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Electrostatic interaction schemes for evaluating the polarizability of silicon clusters
Marion Guillaume
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B. Champagne
,
Didier Bégué
,
Claude Pouchan
Article dans une revue
hal-01598707v1
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Alternative acceptor materials based on hexabenzocoronene grafted with polymeric electron donor
Didier Bégué
,
Roger C. Hiorns
,
Hugo Santos Silva
France, N° de brevet: WO 2018046872. 2018
Brevet
hal-01808444v1
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Relating the molecular topology and local geometry: Haddon’s pyramidalization angle and the Gaussian curvature
Julia Sabalot-Cuzzubbo
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Germain Vallverdu
,
Didier Bégué
,
Jacky Cresson
Article dans une revue
hal-02902664v1
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Cover Image, Volume 66, Issue 10
Bruna Bregadiolli
,
Hasina Ramanitra
,
Rodrigo Marques Ferreira
,
Laura Corcoles
,
Milton Gomes
,
et al.
Autre publication scientifique
hal-02044103v1
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Thermal degradation mechanisms of the cured phenolic triazine thermoset resin (PT30) studied under nitrogen.
Benjamin Paul
,
Laurence Bailly
,
Didier Bégué
,
Christine Lartigau-Dagron
,
Bouchra Hassoune-Rhabbour
,
et al.
Article dans une revue
hal-03977907v1
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Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations
G. Maroulis
,
Didier Bégué
,
Claude Pouchan
Article dans une revue
hal-01598753v1
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Graphene-based acceptor molecules for organic photovoltaic cells: A predictive study identifying high modularity and morphological stability
Didier Bégué
,
Emilie Guille
,
S. Metz
,
Marc Alexandre Arnaud
,
Hugo Santos Silva
,
et al.
Article dans une revue
hal-01494780v1
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Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations
Pauline Delcroix
,
Marco Pagliai
,
Gianni Cardini
,
Didier Bégué
,
Benjamin Hanoune
Journal of the Chemical Society A: Inorganic, Physical, Theoretical , 2015, The Journal of Physical Chemistry A, 119 (2), pp.290-298.
⟨10.1021/jp510759r⟩
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hal-02958159v1
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Using computed infrared intensities for fast computation of vibrational spectra
Vincent Le Bris
,
Marc Odunlami
,
Didier Bégué
,
Isabelle Baraille
,
Olivier Coulaud
2019
Pré-publication, Document de travail
hal-02518243v1
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A universal route to improving conjugated macromolecule photostability
Hugo Santos Silva
,
A. Tournebize
,
Didier Bégué
,
H. Peisert
,
T. Chassé
,
et al.
Article dans une revue
hal-01601975v1
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Increased thermal stabilization of polymer photovoltaic cells with oligomeric PCBM
H.H. Ramanitra
,
S.A. Dowland
,
B.A. Bregadiolli
,
M. Salvador
,
Hugo Santos Silva
,
et al.
Article dans une revue
hal-01495770v1
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Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations.
Didier Bégué
,
Isabelle Baraille
,
Heidi Gade Andersen
,
Curt. Wentrup
Article dans une revue
hal-01536064v1
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Towards the synthesis of poly(azafulleroid)s: main chain fullerene oligomers for organic photovoltaic devices
B.A. Bregadiolli
,
H.H. Ramanitra
,
R.M. Ferreira
,
L. Corcoles
,
M.S. Gomes
,
et al.
Article dans une revue
hal-01601972v1
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Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
Hugo Santos Silva
,
A. Alfarra
,
Germain Vallverdu
,
Didier Bégué
,
Brice Bouyssière
,
et al.
Article dans une revue
hal-02172587v1
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Targeting ideal acceptor-donor materials based on hexabenzocoronene
Hugo Santos Silva
,
S. Metz
,
Roger C. Hiorns
,
Didier Bégué
Article dans une revue
hal-01736855v1
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Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters
Didier Bégué
,
Isabelle Baraille
,
P. A Garrain
,
A. Dargelos
,
T. Tassaing
Article dans une revue
hal-03227496v1
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Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY
C. Clavaguéra-Sarrio
,
N. Ismail
,
C.J. Marsden
,
Didier Bégué
,
Claude Pouchan
Article dans une revue
istex
hal-01598747v1
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Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile
Didier Bégué
,
Philippe Carbonnière
,
Claude Pouchan
Article dans une revue
istex
hal-01598737v1
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Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8)
B. Champagne
,
Marion Guillaume
,
Didier Bégué
,
Claude Pouchan
Journal of Computational Methods in Sciences and Engineering , 2007, 7 (3-4), pp.297-304
Article dans une revue
hal-01598721v1
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