Evaluation of MP2, DFT, and DFT-D Methods for the Prediction of Infrared Spectra of Peptides von Bouteiller, Yves, Poully, Jean Christophe, Desfrançois, Charles, Grégoire, Gilles

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Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory von Bouteiller, Yves, Gillet, Jean-Christophe, Grégoire, Gilles, Schermann, Jean Pierre

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Evaluation of polarizable continuum model for the prediction of vibrational frequencies of biomimetic molecules in solution von Bouteiller, Yves, Poully, Jean-Christophe, Grégoire, Gilles

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Application of density functional methods for the study of hydrogen-bonded systems: The hydrogen fluoride dimer von Latajka, Zdzislaw, Bouteiller, Yves

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A new infrared spectroscopy technique for structural studies of mass-selected neutral polar complexes without chromophore von LUCAS, Bruno, LECOMTE, Frédéric, REIMANN, Bernd, BARTH, Hans-Dieter, GREGOIRE, Gilles, BOUTEILLER, Yves, SCHERMANN, Jean-Pierre, DESFRANCOIS, Charles

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Critical assessment of density functional methods for study of proton transfer processes. (FHF) von Latajka, Zdzislaw, Bouteiller, Yves, Scheiner, Steve

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The vibrational spectrum of isolated AlH4−: An infrared matrix isolation and ab initio study von Pullumbi, Pluton, Bouteiller, Yves, Manceron, Laurent

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Free Electron Attachment and Rydberg Electron Transfer to NF3 Molecules and Clusters von Ruckhaberle, Nike, Lehmann, Lars, Matejcik, Stefan, Illenberger, Eugen, Bouteiller, Yves, Periquet, Veronique, Museur, Luc, Desfrançois, Charles, Schermann, Jean-Pierre

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Free Electron Attachment and Rydberg Electron Transfer to NF 3 Molecules and Clusters von Ruckhaberle, Nike, Lehmann, Lars, Matejcik, Stefan, Illenberger, Eugen, Bouteiller, Yves, Periquet, Veronique, Museur, Luc, Desfrançois, Charles, Schermann, Jean-Pierre

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Vibrational spectrum and structure of the K2O2 complex in solid argon: A far infrared and density functional theory study von Tremblay, Benoît, Roy, Pascale, Manceron, Laurent, Pullumbi, Pluton, Bouteiller, Yves, Roy, Denis

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Simple thermodynamic model for the specific heat of the fluorite crystals PbF 2 , CaF 2 , and SrCl 2 von Bouteiller, Yves

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SIMPLE THERMODYNAMIC MODEL FOR THE SPECIFIC-HEAT OF THE FLUORITE CRYSTALS PBF2, CAF2, AND SRCL2 von BOUTEILLER, Y

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Etude théorique du spectre infra-rouge des complexes liés par liaison hydrogène à l'état gazeux: complexe ClH ... O(CH3)2, son homologue deutérié et complexes voisins von Bouteiller, Yves, Marechal, Emile

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Fausse cheminée en carton von VAUTRIN JACQUES, BOUTEILLER YVES DE

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A novel sulfonated prosthetic group for [18F]-radiolabelling and imparting water solubility of biomolecules and cyanine fluorophores von Priem, Thomas, Bouteiller, Cédric, Camporese, Davide, Brune, Xavier, Hardouin, Julie, Romieu, Anthony, Renard, Pierre-Yves

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Unified model for assessing checkpointing protocols at extreme-scale von Bosilca, George, Bouteiller, Aurélien, Brunet, Elisabeth, Cappello, Franck, Dongarra, Jack, Guermouche, Amina, Herault, Thomas, Robert, Yves, Vivien, Frédéric, Zaidouni, Dounia

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Comparing Distributed Termination Detection Algorithms for Modern HPC Platforms von Bosilca, George, Bouteiller, Aurélien, Herault, Thomas, Fèvre, Valentin Le, Robert, Yves, Dongarra, Jack

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A failure detector for HPC platforms von Bosilca, George, Bouteiller, Aurelien, Guermouche, Amina, Herault, Thomas, Robert, Yves, Sens, Pierre, Dongarra, Jack

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Synthesis and reactivity of a bis-sultone cross-linker for peptide conjugation and [18F]-radiolabelling via unusual "double click" approach von Priem, Thomas, Bouteiller, Cédric, Camporese, David, Romieu, Anthony, Renard, Pierre-Yves

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Comparing the performance of rigid, moldable and grid-shaped applications on failure-prone HPC platforms von Le Fèvre, Valentin, Herault, Thomas, Robert, Yves, Bouteiller, Aurelien, Hori, Atsushi, Bosilca, George, Dongarra, Jack

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