Nitrile Imines: Matrix Isolation, IR Spectra, Structures, and Rearrangement to Carbodiimides
Bégué, Didier, Qiao, Greg GuangHua, Wentrup, Curt
Published in Journal of the American Chemical Society (21.03.2012)
Published in Journal of the American Chemical Society (21.03.2012)
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Journal Article
CHNO – Formylnitrene, Cyanic, Isocyanic, Fulminic, and Isofulminic Acids and their Interrelationships at DFT and CASPT2 Levels of Theory
Bégué, Didier, Lafargue-Dit-Hauret, William, Dargelos, Alain, Wentrup, Curt
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.11.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.11.2023)
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Journal Article
Triplet States of Tetrazoles, Nitrenes, and Carbenes from Matrix Photolysis of Tetrazoles, and Phenylcyanamide as a Source of Phenylnitrene
Abe, Manabu, Bégué, Didier, Silva, Hugo Santos, Dargelos, Alain, Wentrup, Curt
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.09.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.09.2018)
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Journal Article
Phenylnitrene Radical Cation and Its Isomers from Tetrazoles, Nitrile Imines, Indazole, and Benzimidazole
Bégué, Didier, Dargelos, Alain, Braybrook, Carl, Wentrup, Curt
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.02.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.02.2019)
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Journal Article
A-VCI: A flexible method to efficiently compute vibrational spectra
Odunlami, Marc, Le Bris, Vincent, Bégué, Didier, Baraille, Isabelle, Coulaud, Olivier
Published in The Journal of chemical physics (07.06.2017)
Published in The Journal of chemical physics (07.06.2017)
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Journal Article
Iminocyclohexadienylidenes: Carbenes or Diradicals? The Hetero-Wolff Rearrangement of Benzotriazoles to Cyanocyclopentadienes and 1H‑Benzo[b]azirines
Bégué, Didier, Santos-Silva, Hugo, Dargelos, Alain, Wentrup, Curt
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.08.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.08.2017)
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Journal Article
Thermal degradation mechanisms of the cured phenolic triazine thermoset resin (PT30) studied under nitrogen
Paul, Benjamin, Bailly, Laurence, Bégué, Didier, Lartigau-Dagron, Christine, Hassoune-Rhabbour, Bouchra, Nassiet, Valérie
Published in Polymer degradation and stability (01.02.2023)
Published in Polymer degradation and stability (01.02.2023)
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Journal Article
Imidoylnitrenes R'C(═NR)-N, Nitrile Imines, 1H-Diazirines, and Carbodiimides: Interconversions and Rearrangements, Structures, and Energies at DFT and CASPT2 Levels of Theory
Bégué, Didier, Santos-Silva, Hugo, Dargelos, Alain, Wentrup, Curt
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.11.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.11.2017)
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Journal Article
Structural and Spectroscopic Properties of Methanediol in Aqueous Solutions from Quantum Chemistry Calculations and Ab Initio Molecular Dynamics Simulations
Delcroix, Pauline, Pagliai, Marco, Cardini, Gianni, Bégué, Didier, Hanoune, Benjamin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.01.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.01.2015)
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Journal Article
Review: materials and modelling for organic photovoltaic devices
Doat, Olivier, Barboza, Bruno H, Batagin‐Neto, Augusto, Bégué, Didier, Hiorns, Roger C
Published in Polymer international (01.01.2022)
Published in Polymer international (01.01.2022)
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Journal Article
Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations
Delcroix, Pauline, Pagliai, Marco, Cardini, Gianni, Bégué, Didier, Hanoune, Benjamin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.09.2015)
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