logo-hal

HALathon 2021 UPPA

Les articles que vous pouvez déposer

# Année Titre Revue Lien éditeur / doi Notice HAL
1 2020 Relating the molecular topology and local geometry: Haddon’s pyramidalization angle and the Gaussian curvature Journal of Chemical Physics 10.1063/5.0008368 hal-02902664
2 2019 Heteroarylcarbene–Arylnitrene Radical Cation Isomerizations Journal of Physical Chemistry A 10.1021/acs.jpca.9b00309 hal-02093895
3 2019 Phenylnitrene Radical Cation and Its Isomers from Tetrazoles, Nitrile Imines, Indazole, and Benzimidazole Journal of Physical Chemistry A 10.1021/acs.jpca.8b11858 hal-02094766
4 2019 Rearrangements of Nitrile Imines: Ring Expansion of Benzonitrile Imines to Cycloheptatetraenes and Ring Closure to 3-Phenyl-3 H -diazirines Journal of Organic Chemistry 10.1021/acs.joc.9b01183 hal-02288850
5 2018 Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations Energy and Fuels 10.1021/acs.energyfuels.8b01901 hal-02095392
6 2018 Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions Energy and Fuels 10.1021/acs.energyfuels.7b02728 hal-01781969
7 2018 First Direct Observation of an Imidoylnitrene. Photochemical Formation of PhC(=NMe)-N and Me-N from 1-Methyl-5-phenyltetrazole Angewandte Chemie International Edition 10.1002/anie.201712689 hal-01710607
8 2018 Targeting ideal acceptor-donor materials based on hexabenzocoronene Journal of Molecular Structure 10.1016/j.molstruc.2018.02.067 hal-01736855
9 2018 Phenylnitrene Radical Cation Rearrangements Journal of Physical Chemistry A 10.1021/acs.jpca.8b08480 hal-02186161
10 2018 Langmuir and Langmuir-Blodgett films of low-bandgap polymers Polymer International 10.1002/pi.5604 hal-02186206
11 2018 New insights into polymer solar cells stability: The crucial role of PCBM oxidation Journal of Materials Research 10.1557/jmr.2018.141 hal-01859815
12 2017 Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds Journal of Physical Chemistry A 10.1021/acs.jpca.7b03903 hal-02429683
13 2017 Oligo- and poly(fullerene)s for photovoltaic applications: Modeled electronic behaviors and synthesis. Journal of Polymer Science Part A: Polymer Chemistry 10.1002/pola.28502 hal-01481303
14 2017 Iminocyclohexadienylidenes: Carbenes or Diradicals? the Hetero-Wolff Rearrangement of Benzotriazoles to Cyanocyclopentadienes and 1H-Benzo[b]azirines Journal of Physical Chemistry A 10.1021/acs.jpca.7b05325 hal-01679481
15 2017 Main-chain alternating fullerene and dye oligomers for organic photovoltaics. Polymer International 10.1002/pi.5273 hal-01481307
16 2016 Synthesis of Main-Chain Poly(fullerene)s from a Sterically Controlled Azomethine Ylide Cycloaddition Polymerization Macromolecules 10.1021/acs.macromol.5b02793 hal-01495776
17 2016 Direct Observation of Carbamoylnitrenes Chemistry - A European Journal 10.1002/chem.201600824 hal-01495433
18 2016 Sterically controlled azomethine ylide cycloaddition polymerization of phenyl-C61-butyric acid methyl ester Chemical Communications 10.1039/c6cc01380e hal-01495816
19 2016 Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms Energy and Fuels 10.1021/acs.energyfuels.6b01170 hal-01495764
20 2016 Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation. Energy and Fuels 10.1021/acs.energyfuels.6b00757 hal-01536056
21 2016 Graphene-based acceptor molecules for organic photovoltaic cells: A predictive study identifying high modularity and morphological stability RSC Advances 10.1039/c5ra25531g hal-01494780
22 2016 Concentration dependent refractive index of CO2/CH4 mixture in gaseous and supercritical phase Journal of Chemical Physics 10.1063/1.4944984 hal-01500051
23 2015 Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling. Physical Chemistry Chemical Physics 10.1039/C4CP05215C hal-01536058
24 2015 Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations Journal of Physical Chemistry A 10.1021/acs.jpca.5b06293 hal-02957791
25 2015 Photocatalytic films for soil fumigation: Control of dimethyl disulfide concentration after fumigation Applied Catalysis B: Environmental 10.1016/j.apcatb.2014.09.022 hal-01499762
26 2015 Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra. Journal of Physical Chemistry C 10.1021/acs.jpcc.5b08427 hal-01536057
27 2015 Correlating geometry of multidimensional carbon allotropes molecules and stability. Organic Electronics 10.1016/j.orgel.2015.08.004 hal-01214487
28 2015 Is there a photostable conjugated polymer for efficient solar cells? Polymer Degradation and Stability 10.1016/j.polymdegradstab.2014.12.018 hal-01213372
29 2015 Unravelling the Photodegradation Mechanisms of a Low Bandgap Polymer by Combining Experimental and Modelling Approaches Journal of Physical Chemistry C 10.1021/jp5103065 hal-01203287
30 2015 Gas-phase infrared spectra of three compounds of astrochemical interest: vinyl, allenyl, and propargyl isocyanides. ChemPhysChem 10.1002/cphc.201402712 hal-01133037
31 2014 Nitrile Imines and Nitrile Ylides: Rearrangements of Benzonitrile N-Methylimine and Benzonitrile Dimethylmethylide to Azabutadienes, Carbodiimides, and Ketenimines. Chemical Activation in Thermolysis of Azirenes, Tetrazoles, Oxazolones, Isoxazolones, and Oxadiazolones Journal of Organic Chemistry 10.1021/jo402667y hal-01560498
32 2013 Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations. Journal of Chemical Physics 10.1063/1.4826647 hal-01536064
33 2012 Anharmonic treatment of vibrational resonance polyads--the diborane: a critical case for numerical methods Theoretical Chemistry Accounts: Theory, Computation, and Modeling 10.1007/s00214-012-1122-1 hal-00904692
34 2011 Modern mass spectrometry for studying mass-independent fractionation of heavy stable isotopes in environmental and biological sciences Journal of Analytical Atomic Spectrometry 10.1039/c0ja00231c hal-01590303
35 2010 Conducting polyaniline composite: From syntheses in waterborne systems to chemical sensor devices Polymer 10.1016/j.polymer.2010.01.052 hal-01564101
36 2010 The importance of anharmonicity in predicting the IR spectra of low coordinated organoarsenic compounds Chemical Physics Letters 10.1016/j.cplett.2010.04.047 hal-01566336
37 2010 On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data. Journal of Chemical Physics 10.1063/1.3457483 hal-01536048
38 2009 Alternatively linking fullerene and conjugated polymers Journal of Polymer Science Part A: Polymer Chemistry 10.1002/pola.23311 hal-01504346
39 2009 Electrostatic interaction schemes for evaluating the polarizability of silicon clusters Journal of Chemical Physics 10.1063/1.3104629 hal-01598707
40 2009 Vibrational spectra of vinylarsine: A joint experimental and anharmonic theoretical study Chemical Physics Letters 10.1016/J.CPLETT.2009.08.048 hal-00662609
41 2008 Structural and vibrational determination of small gallium-arsenide clusters from CCSD(T) and DFT calculations Chemical Physics Letters 10.1016/j.cplett.2007.12.079 hal-01598715
42 2008 Vinylphosphine-borane: Synthesis, gas phase infrared spectroscopy, and quantum chemical vibrational calculations The Journal of physical chemistry 10.1063/1.3035902 hal-00403234
43 2007 Vibrational anharmonic calculations in solution: Performance of various DFT approaches Journal of Computational Chemistry 10.1002/jcc.20693 hal-01598724
44 2007 Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8) Journal of Computational Methods in Sciences and Engineering hal-01598721
45 2007 Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9) Journal of Chemical Physics 10.1063/1.2768365 hal-01598723
46 2007 Vibrational Spectra of Cyclopentadienylphosphine: Infrared and Theoretical Studies from DFT Anharmonic Potentials Journal of Physical Chemistry A 10.1021/jp074244i hal-00404303
47 2006 Prediction of the photoelectron spectrum for XPY2 (X = H, F, Cl; Y = O, S) type of molecules by ab initio and DFT methods Canadian Journal of Chemistry 10.1139/v05-257 hal-01598732
48 2006 New theoretical and experimental infrared results on formaldehyde in solution Journal of Physical Chemistry A 10.1021/jp061572u hal-01581874
49 2006 The bonding structure and dipole polarizability of two near-isoenergetic isomers of Si3 Journal of Computational Methods in Sciences and Engineering hal-01598730
50 2006 New results on methylalkali systems: Accurate vibrational study of methylsodium Chemical Physics Letters 10.1016/j.cplett.2006.01.018 hal-01598729
51 2006 An single program multiple data strategy for calculation of anharmonic vibrations Journal of Mathematical Chemistry 10.1007/s10910-006-9163-0 hal-01598735
52 2006 The Vibrational Spectra of VinylPhosphine Revisited: Infrared and Theoretical Studies from CCSD(T) and DFT Anharmonic Potential Chemical Physics Letters 10.1016/j.cplett.2006.08.129 hal-00653453
53 2005 Software news and updates new parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2 Journal of Computational Chemistry 10.1002/jcc.20204 hal-01549707
54 2005 Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field Chemical Physics Letters 10.1016/j.cplett.2005.08.053 hal-01598745
55 2005 Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile Journal of Physical Chemistry A 10.1021/jp0406114 hal-01598737
56 2005 Vibrational spectra of methyllithium and its aggregates: A new interpretation from ab initio anharmonic calculations Chemical Physics 10.1016/j.chemphys.2004.10.016 hal-01598740
57 2005 Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case Chemical Physics Letters 10.1016/j.cplett.2005.09.099 hal-01598742
58 2005 Accurate vibrational spectra of methylpotassium using a hybrid CCSD(T)/B3LYP approach and a variational treatment International Journal of Quantum Chemistry 10.1002/qua.20584 hal-01598741
59 2004 DFT quartic force field of acetonitrile by using a generalized least-squares procedure Chemical Physics Letters 10.1016/j.cplett.2004.05.109 hal-01598748
60 2004 Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design Chemical Physics 10.1016/j.chemphys.2004.01.007 hal-01598749
61 2004 Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si9 Si12 Chemical Physics Letters 10.1016/j.cplett.2004.09.080 hal-01598751
62 2004 Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY Chemical Physics 10.1016/j.chemphys.2004.03.011 hal-01598747
63 2004 Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Si n(n=3-10) Journal of Chemical Physics 10.1063/1.1768166 hal-01598750
64 2003 Time-dependent gauge-invariant calculations of the dynamic polarizabilities of NO+ in its electronic ground state X 1∑+ Journal of Molecular Structure: THEOCHEM 10.1016/S0166-1280(03)00270-7 hal-01598755
65 2003 Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations Journal of Chemical Physics 10.1063/1.1576210 hal-01598753
66 2002 Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF Journal of Physical Chemistry A 10.1021/jp021321v hal-01598757
67 2001 Density Functional Finite Cluster Method for Polarizability of Large BeN Three-Dimensional Systems Journal of Computational Chemistry 10.1002/1096-987X(20010130)22:2<230::AID-JCC10>3.0.CO;2-J hal-01598760
68 2001 CCSD(T) determination of the vibrational structure in the Ã2Σ+ ← X̃2Π spectrum of CCO Journal of Physical Chemistry A hal-01598764
69 2001 Ab initio determination of the anharmonic vibrational spectra of P2O in the region 200-2000 cm-1 Chemical Physics Letters 10.1016/S0009-2614(00)01475-5 hal-01598759
70 2001 Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states Chemical Physics Letters 10.1016/S0009-2614(00)01317-8 hal-01598761
71 1999 Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n=2,3,4) Chemical Physics Letters hal-01598767
72 1999 Long-range coefficients for the low-lying electronic states of BeLi and Be2 Journal of Chemical Physics hal-01598766
73 1998 Dynamic scalar and tensor polarizabilities for the low-lying 21P0 and 23P0 states of Be Journal of Physics B: Atomic, Molecular and Optical Physics 10.1088/0953-4075/31/23/006 hal-01598770
74 1998 Dynamic dipole and quadrupole polarizabilities for the ground 2 1S and the low-lying 3 1S and 3 3S states of Be Physical Review A hal-01598768
75 1997 Ab initio calculation of static and dynamic polarizabilities and hyperpolarizabilities of CO+ in its ground electronic state (X2Σ+) [POLARISABILITIES ET HYPERPOLARISABILITES STATIQUES ET DYNAMIQUES DE CO+ DANS SON ETAT FONDAMENTAL (X2Σ+) A PARTIR D'UN CALCUL AB-INITIO IC] Journal de Chimie Physique et de Physico-Chimie Biologique hal-01598773
76 1997 Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF Chemical Physics Letters hal-01598775

Références complètes

  1. Julia Sabalot-Cuzzubbo, Germain Vallverdu, Didier Bégué, Jacky Cresson. Relating the molecular topology and local geometry: Haddon’s pyramidalization angle and the Gaussian curvature. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (24), pp.244310. ⟨10.1063/5.0008368⟩. ⟨hal-02902664⟩
  2. Didier Bégué, Alain Dargelos, Carl Braybrook, Curt Wentrup. Heteroarylcarbene–Arylnitrene Radical Cation Isomerizations. Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (10), pp.2073-2079. ⟨10.1021/acs.jpca.9b00309⟩. ⟨hal-02093895⟩
  3. Didier Bégué, Alain Dargelos, Carl Braybrook, Curt Wentrup. Phenylnitrene Radical Cation and Its Isomers from Tetrazoles, Nitrile Imines, Indazole, and Benzimidazole. Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (7), pp.1410-1422. ⟨10.1021/acs.jpca.8b11858⟩. ⟨hal-02094766⟩
  4. Didier Bégué, Alain Dargelos, Curt Wentrup. Rearrangements of Nitrile Imines: Ring Expansion of Benzonitrile Imines to Cycloheptatetraenes and Ring Closure to 3-Phenyl-3 H -diazirines. Journal of Organic Chemistry, American Chemical Society, 2019, 84 (13), pp.8668-8673. ⟨10.1021/acs.joc.9b01183⟩. ⟨hal-02288850⟩
  5. Hugo Santos Silva, A. Alfarra, Germain Vallverdu, D. Bégué, B. Bouyssiere, et al.. Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations. Energy and Fuels, American Chemical Society, 2018, 32 (11), pp.11153-11164. ⟨10.1021/acs.energyfuels.8b01901⟩. ⟨hal-02095392⟩
  6. H. Santos Silva, A. Alfarra, Germain Vallverdu, D. Bégué, B. Bouyssiere, et al.. Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions. Energy and Fuels, American Chemical Society, 2018, 32 (3), pp.2681 - 2692. ⟨10.1021/acs.energyfuels.7b02728⟩. ⟨hal-01781969⟩
  7. Manabu Abe, Didier Bégué, Hugo Santos-Silva, Alain Dargelos, Curt Wentrup. First Direct Observation of an Imidoylnitrene. Photochemical Formation of PhC(=NMe)-N and Me-N from 1-Methyl-5-phenyltetrazole. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2018, 57, pp.3212. ⟨10.1002/anie.201712689⟩. ⟨hal-01710607⟩
  8. Hugo Santos Silva, S. Metz, R.C. Hiorns, D. Bégué. Targeting ideal acceptor-donor materials based on hexabenzocoronene. Journal of Molecular Structure, Elsevier, 2018, 1161, pp.442-452. ⟨10.1016/j.molstruc.2018.02.067⟩. ⟨hal-01736855⟩
  9. Didier Bégué, Alain Dargelos, Curt Wentrup. Phenylnitrene Radical Cation Rearrangements. Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (43), pp.8490-8496. ⟨10.1021/acs.jpca.8b08480⟩. ⟨hal-02186161⟩
  10. Maria Braunger, Edilene Assunção da Silva, Hussein Awada, Vinícius Jr de Oliveira, Hugo Santos Silva, et al.. Langmuir and Langmuir-Blodgett films of low-bandgap polymers. Polymer International, Wiley, 2018, 67 (8), pp.1028-1034. ⟨10.1002/pi.5604⟩. ⟨hal-02186206⟩
  11. Anthony Perthué, Thérèse Gorisse, Hugo Santos Silva, Christian Lombard, Didier Bégué, et al.. New insights into polymer solar cells stability: The crucial role of PCBM oxidation. Journal of Materials Research, Cambridge University Press (CUP), 2018, 33 (13), pp.1868 - 1878. ⟨10.1557/jmr.2018.141⟩. ⟨hal-01859815⟩
  12. P. Guevara Level, Hugo Santos Silva, F. Spillebout, K. Michaelian, J. Shaw, et al.. Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds. Journal of Physical Chemistry A, American Chemical Society, 2017, 121 (38), pp.7205-7218. ⟨10.1021/acs.jpca.7b03903⟩. ⟨hal-02429683⟩
  13. Hugo Santos Silva, Hasina H. Ramanitra, Bruna A. Bregadiolli, Didier Begue, Carlos F. O. Graeff, et al.. Oligo- and poly(fullerene)s for photovoltaic applications: Modeled electronic behaviors and synthesis.. Journal of Polymer Science Part A: Polymer Chemistry, Wiley, 2017, pp.Ahead of Print. ⟨10.1002/pola.28502⟩. ⟨hal-01481303⟩
  14. D. Bégué, H. Santos-Silva, Alain Dargelos, C. Wentrup. Iminocyclohexadienylidenes: Carbenes or Diradicals? the Hetero-Wolff Rearrangement of Benzotriazoles to Cyanocyclopentadienes and 1H-Benzo[b]azirines. Journal of Physical Chemistry A, American Chemical Society, 2017, 121 (32), pp.5998-6003. ⟨10.1021/acs.jpca.7b05325⟩. ⟨hal-01679481⟩
  15. Meera Stephen, Simon Dowland, Alberto Gregori, Hasina H. Ramanitra, Hugo Santos Silva, et al.. Main-chain alternating fullerene and dye oligomers for organic photovoltaics.. Polymer International, Wiley, 2017, 66, pp.388-398. ⟨10.1002/pi.5273⟩. ⟨hal-01481307⟩
  16. H.H. Ramanitra, Hugo Santos Silva, B.A. Bregadiolli, Abdel Khoukh, C.M.S. Combe, et al.. Synthesis of Main-Chain Poly(fullerene)s from a Sterically Controlled Azomethine Ylide Cycloaddition Polymerization. Macromolecules, American Chemical Society, 2016, 49 (5), pp.1681--1691. ⟨10.1021/acs.macromol.5b02793⟩. ⟨hal-01495776⟩
  17. H. Li, H. Wan, Z. Wu, D. Li, D. Bégué, et al.. Direct Observation of Carbamoylnitrenes. Chemistry - A European Journal, Wiley-VCH Verlag, 2016, 22 (23), pp.7856--7862. ⟨10.1002/chem.201600824⟩. ⟨hal-01495433⟩
  18. M. Stephen, H.H. Ramanitra, Hugo Santos Silva, S. Dowland, Didier Bégué, et al.. Sterically controlled azomethine ylide cycloaddition polymerization of phenyl-C61-butyric acid methyl ester. Chemical Communications, Royal Society of Chemistry, 2016, 52 (36), pp.6107--6110. ⟨10.1039/c6cc01380e⟩. ⟨hal-01495816⟩
  19. Hugo Santos Silva, A.C.R. Sodero, Brice Bouyssière, Carrier Hervé, J.-P. Korb, et al.. Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms. Energy and Fuels, American Chemical Society, 2016, 30 (7), pp.5656-5664. ⟨10.1021/acs.energyfuels.6b01170⟩. ⟨hal-01495764⟩
  20. Ana C. R. Sodero, Hugo Santos Silva, Patricia Guevara Level, Brice Bouyssiere, Jean-Pierre Korb, et al.. Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation.. Energy and Fuels, American Chemical Society, 2016, 30 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.4758--4766. ⟨10.1021/acs.energyfuels.6b00757⟩. ⟨hal-01536056⟩
  21. Didier Bégué, Emilie Guille, S. Metz, Marc Alexandre Arnaud, Hugo Santos Silva, et al.. Graphene-based acceptor molecules for organic photovoltaic cells: A predictive study identifying high modularity and morphological stability. RSC Advances, Royal Society of Chemistry, 2016, 6 (17), pp.13653-13656. ⟨10.1039/c5ra25531g⟩. ⟨hal-01494780⟩
  22. C. Giraudet, L. Marlin, Didier Bégué, Fabrizio Croccolo, Henri Bataller. Concentration dependent refractive index of CO2/CH4 mixture in gaseous and supercritical phase. Journal of Chemical Physics, American Institute of Physics, 2016, 144 (13), ⟨10.1063/1.4944984⟩. ⟨hal-01500051⟩
  23. Lisa Erieau-Peyrard, Claire Coiffier, Patrice Bordat, Didier Bégué, Sabine Chierici, et al.. Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17, pp.4168-4174. ⟨10.1039/C4CP05215C⟩. ⟨hal-01536058⟩
  24. Pauline Delcroix, Marco Pagliai, Didier Bégué, Benjamin Hanoune. Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations. Journal of Physical Chemistry A, American Chemical Society, 2015, J. Phys. Chem. A, 119 (38), pp.9785-9793. ⟨10.1021/acs.jpca.5b06293⟩. ⟨hal-02957791⟩
  25. Mickaël Le Béchec, Nathalie Costarramone, T. Fouillet, P. Charles, Thierry Pigot, et al.. Photocatalytic films for soil fumigation: Control of dimethyl disulfide concentration after fumigation. Applied Catalysis B: Environmental, Elsevier, 2015, 178, pp.192-200. ⟨10.1016/j.apcatb.2014.09.022⟩. ⟨hal-01499762⟩
  26. Emilie Guille, Germain Vallverdu, Yann Tison, Didier Bégué, Isabelle Baraille. Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra.. Journal of Physical Chemistry C, American Chemical Society, 2015, 119, pp.23379--23387. ⟨10.1021/acs.jpcc.5b08427⟩. ⟨hal-01536057⟩
  27. Hugo Santos Silva, Jacky Cresson, Agnès Rivaton, Didier Bégué, Roger C. Hiorns. Correlating geometry of multidimensional carbon allotropes molecules and stability.. Organic Electronics, Elsevier, 2015, 26, pp.395-399. ⟨10.1016/j.orgel.2015.08.004⟩. ⟨hal-01214487⟩
  28. Aurélien Tournebize, Jean-Luc Gardette, Christine Taviot-Gueho, Didier Bégué, Marc Alexandre Arnaud, et al.. Is there a photostable conjugated polymer for efficient solar cells?. Polymer Degradation and Stability, Elsevier, 2015, 112, pp.175-184. ⟨10.1016/j.polymdegradstab.2014.12.018⟩. ⟨hal-01213372⟩
  29. Isabel Fraga Domínguez, Paul D. Topham, Pierre-Olivier Bussiere, Didier Bégué, Agnès Rivaton. Unravelling the Photodegradation Mechanisms of a Low Bandgap Polymer by Combining Experimental and Modelling Approaches. Journal of Physical Chemistry C, American Chemical Society, 2015, 119, pp.2166-2176. ⟨10.1021/jp5103065⟩. ⟨hal-01203287⟩
  30. Abdessamad Benidar, Didier Bégué, Falk Richter, Claude Pouchan, Mohammed Lahcini, et al.. Gas-phase infrared spectra of three compounds of astrochemical interest: vinyl, allenyl, and propargyl isocyanides.. ChemPhysChem, Wiley-VCH Verlag, 2015, 16 (4), pp.848-54. ⟨10.1002/cphc.201402712⟩. ⟨hal-01133037⟩
  31. Didier Bégué, Alain Dargelos, Hans M. Berstermann, Klaus P. Netsch, Pawel Bednarek, et al.. Nitrile Imines and Nitrile Ylides: Rearrangements of Benzonitrile N-Methylimine and Benzonitrile Dimethylmethylide to Azabutadienes, Carbodiimides, and Ketenimines. Chemical Activation in Thermolysis of Azirenes, Tetrazoles, Oxazolones, Isoxazolones, and Oxadiazolones. Journal of Organic Chemistry, American Chemical Society, 2014, 79 (3), pp.1247-1253. ⟨10.1021/jo402667y⟩. ⟨hal-01560498⟩
  32. Didier Bégué, Isabelle Baraille, Heidi Gade Andersen, Curt. Wentrup. Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations.. Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.164314/1-164314/9. ⟨10.1063/1.4826647⟩. ⟨hal-01536064⟩
  33. Didier Bégué, Claude Pouchan, Jean-Claude Guillemin, Abdessamad Benidar. Anharmonic treatment of vibrational resonance polyads--the diborane: a critical case for numerical methods. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2012, 131, pp.1122. ⟨10.1007/s00214-012-1122-1⟩. ⟨hal-00904692⟩
  34. Vladimir Epov, D. Malinovskiy, F. Vanhaecke, D. Bégué, O.F.X. Donard. Modern mass spectrometry for studying mass-independent fractionation of heavy stable isotopes in environmental and biological sciences. Journal of Analytical Atomic Spectrometry, Royal Society of Chemistry, 2011, 26 (6), pp.1142-1156. ⟨10.1039/c0ja00231c⟩. ⟨hal-01590303⟩
  35. Mathieu Joubert, Myriam Bouhadid, Didier Bégué, Pierre Iratcabal, N. Redon, et al.. Conducting polyaniline composite: From syntheses in waterborne systems to chemical sensor devices. Polymer, Elsevier, 2010, 51 (8), pp.1716-1722. ⟨10.1016/j.polymer.2010.01.052⟩. ⟨hal-01564101⟩
  36. R. Marchal, Didier Bégué, Anna Chrostowska, Claude Pouchan. The importance of anharmonicity in predicting the IR spectra of low coordinated organoarsenic compounds. Chemical Physics Letters, Elsevier, 2010, 493 (1-3), pp.24--26. ⟨10.1016/j.cplett.2010.04.047⟩. ⟨hal-01566336⟩
  37. T. Tassaing, P. A. Garrain, Didier Bégué, Isabelle Baraille. On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.034103/1--034103/9. ⟨10.1063/1.3457483⟩. ⟨hal-01536048⟩
  38. R.C. Hiorns, Pierre Iratcabal, D. Bégué, Abdel Khoukh, R. de Bettignies, et al.. Alternatively linking fullerene and conjugated polymers. Journal of Polymer Science Part A: Polymer Chemistry, Wiley, 2009, 47 (9), pp.2304--2317. ⟨10.1002/pola.23311⟩. ⟨hal-01504346⟩
  39. Marion Guillaume, B. Champagne, Didier Bégué, Claude Pouchan. Electrostatic interaction schemes for evaluating the polarizability of silicon clusters. Journal of Chemical Physics, American Institute of Physics, 2009, 130 (13), ⟨10.1063/1.3104629⟩. ⟨hal-01598707⟩
  40. Rémi Marchal, Didier Bégué, Claude Pouchan, Jean-Claude Guillemin, Abdessamad Benidar. Vibrational spectra of vinylarsine: A joint experimental and anharmonic theoretical study. Chemical Physics Letters, Elsevier, 2009, 480 (1-3), pp.31-36. ⟨10.1016/J.CPLETT.2009.08.048⟩. ⟨hal-00662609⟩
  41. Rémi Marchal, Philippe Carbonnière, Didier Bégué, Claude Pouchan. Structural and vibrational determination of small gallium-arsenide clusters from CCSD(T) and DFT calculations. Chemical Physics Letters, Elsevier, 2008, 453 (1-3), pp.49-54. ⟨10.1016/j.cplett.2007.12.079⟩. ⟨hal-01598715⟩
  42. Brahim Khater, J.-C. Guillemin, Abdessamad Benidar, Didier Begue, Claude Pouchan. Vinylphosphine-borane: Synthesis, gas phase infrared spectroscopy, and quantum chemical vibrational calculations. The Journal of physical chemistry, American Chemical Society (ACS), 2008, 129, pp.224308/1-224308/11. ⟨10.1063/1.3035902⟩. ⟨hal-00403234⟩
  43. Didier Bégué, Claude Pouchan. Vibrational anharmonic calculations in solution: Performance of various DFT approaches. Journal of Computational Chemistry, Wiley, 2007, 28 (8), pp.1456-1462. ⟨10.1002/jcc.20693⟩. ⟨hal-01598724⟩
  44. B. Champagne, Marion Guillaume, Didier Bégué, Claude Pouchan. Ab initio investigation on the nonlinear optical properties of silicon clusters Sin (n=3-8). Journal of Computational Methods in Sciences and Engineering, IOS Press, 2007, 7 (3-4), pp.297-304. ⟨hal-01598721⟩
  45. Panaghiotis Karamanis, Didier Bégué, Claude Pouchan. Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2-9). Journal of Chemical Physics, American Institute of Physics, 2007, 127 (9), ⟨10.1063/1.2768365⟩. ⟨hal-01598723⟩
  46. Abdessamad Benidar, Jean-Claude Guillemin, Didier Bégué, Claude Pouchan. Vibrational Spectra of Cyclopentadienylphosphine: Infrared and Theoretical Studies from DFT Anharmonic Potentials. Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (43), pp.10961-10968. ⟨10.1021/jp074244i⟩. ⟨hal-00404303⟩
  47. Didier Bégué, Jean-Marc Sotiropoulos, Claude Pouchan, D.Y. Zhang. Prediction of the photoelectron spectrum for XPY2 (X = H, F, Cl; Y = O, S) type of molecules by ab initio and DFT methods. Canadian Journal of Chemistry, NRC Research Press, 2006, 84 (1), pp.5-9. ⟨10.1139/v05-257⟩. ⟨hal-01598732⟩
  48. Didier Bégué, S. Elissalde, Eve Péré, Pierre Iratcabal, C. Pouchan. New theoretical and experimental infrared results on formaldehyde in solution. Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (25), pp.7793-7800. ⟨10.1021/jp061572u⟩. ⟨hal-01581874⟩
  49. Didier Bégué, Claude Pouchan, G. Maroulis, D.Y. Zhang. The bonding structure and dipole polarizability of two near-isoenergetic isomers of Si3. Journal of Computational Methods in Sciences and Engineering, IOS Press, 2006, 6 (1-4), pp.223-231. ⟨hal-01598730⟩
  50. N. Gohaud, Didier Bégué, Claude Pouchan. New results on methylalkali systems: Accurate vibrational study of methylsodium. Chemical Physics Letters, Elsevier, 2006, 420 (4-6), pp.453-458. ⟨10.1016/j.cplett.2006.01.018⟩. ⟨hal-01598729⟩
  51. Didier Bégué, N. Gohaud, Ross Brown, Claude Pouchan. An single program multiple data strategy for calculation of anharmonic vibrations. Journal of Mathematical Chemistry, Springer Verlag (Germany), 2006, 40 (3), pp.197-211. ⟨10.1007/s10910-006-9163-0⟩. ⟨hal-01598735⟩
  52. Didier Bégué, Abdessamad Benidar, Claude Pouchan. The Vibrational Spectra of VinylPhosphine Revisited: Infrared and Theoretical Studies from CCSD(T) and DFT Anharmonic Potential. Chemical Physics Letters, Elsevier, 2006, 430 (1-3), pp.215-220. ⟨10.1016/j.cplett.2006.08.129⟩. ⟨hal-00653453⟩
  53. N. Gohaud, Didier Bégué, Clovis Darrigan, Claude Pouchan. Software news and updates new parallel software (P_Anhar) for anharmonic vibrational calculations: Application to (CH3Li)2. Journal of Computational Chemistry, Wiley, 2005, 26 (7), pp.743-754. ⟨10.1002/jcc.20204⟩. ⟨hal-01549707⟩
  54. Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan. Vibrational spectra of difluorosilane from a hybrid ab initio and DFT quartic force field. Chemical Physics Letters, Elsevier, 2005, 415 (1-3), pp.25-29. ⟨10.1016/j.cplett.2005.08.053⟩. ⟨hal-01598745⟩
  55. Didier Bégué, Philippe Carbonnière, Claude Pouchan. Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile. Journal of Physical Chemistry A, American Chemical Society, 2005, 109 (20), pp.4611-4616. ⟨10.1021/jp0406114⟩. ⟨hal-01598737⟩
  56. N. Gohaud, Didier Bégué, Claude Pouchan. Vibrational spectra of methyllithium and its aggregates: A new interpretation from ab initio anharmonic calculations. Chemical Physics, Elsevier, 2005, 310 (1-3), pp.85-96. ⟨10.1016/j.chemphys.2004.10.016⟩. ⟨hal-01598740⟩
  57. Didier Bégué, Philippe Carbonnière, V. Barone, Claude Pouchan. Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case. Chemical Physics Letters, Elsevier, 2005, 416 (4-6), pp.206-211. ⟨10.1016/j.cplett.2005.09.099⟩. ⟨hal-01598742⟩
  58. N. Gohaud, Didier Bégué, Claude Pouchan. Accurate vibrational spectra of methylpotassium using a hybrid CCSD(T)/B3LYP approach and a variational treatment. International Journal of Quantum Chemistry, Wiley, 2005, 104 (5), pp.773-781. ⟨10.1002/qua.20584⟩. ⟨hal-01598741⟩
  59. Philippe Carbonnière, Didier Bégué, Claude Pouchan. DFT quartic force field of acetonitrile by using a generalized least-squares procedure. Chemical Physics Letters, Elsevier, 2004, 393 (1-3), pp.92-97. ⟨10.1016/j.cplett.2004.05.109⟩. ⟨hal-01598748⟩
  60. Philippe Carbonnière, Didier Bégué, Alain Dargelos, Claude Pouchan. Construction of an accurate quartic force field by using generalised least-squares fitting and experimental design. Chemical Physics, Elsevier, 2004, 300 (1-3), pp.41-51. ⟨10.1016/j.chemphys.2004.01.007⟩. ⟨hal-01598749⟩
  61. D.Y. Zhang, Didier Bégué, Claude Pouchan. Density functional theory studies of correlations between structure, binding energy, and dipole polarizability in Si9 Si12. Chemical Physics Letters, Elsevier, 2004, 398 (4-6), pp.283-286. ⟨10.1016/j.cplett.2004.09.080⟩. ⟨hal-01598751⟩
  62. C. Clavaguéra-Sarrio, N. Ismail, C.J. Marsden, Didier Bégué, Claude Pouchan. Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY. Chemical Physics, Elsevier, 2004, 302 (1-3), pp.1-11. ⟨10.1016/j.chemphys.2004.03.011⟩. ⟨hal-01598747⟩
  63. Claude Pouchan, Didier Bégué, D.Y. Zhang. Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Si n(n=3-10). Journal of Chemical Physics, American Institute of Physics, 2004, 121 (10), pp.4628-4634. ⟨10.1063/1.1768166⟩. ⟨hal-01598750⟩
  64. Mohammadou MÉrawa, Didier Bégué, Claude Pouchan. Time-dependent gauge-invariant calculations of the dynamic polarizabilities of NO+ in its electronic ground state X 1∑+. Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 633 (2-3), pp.157-161. ⟨10.1016/S0166-1280(03)00270-7⟩. ⟨hal-01598755⟩
  65. G. Maroulis, Didier Bégué, Claude Pouchan. Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations. Journal of Chemical Physics, American Institute of Physics, 2003, 119 (2), pp.794-797. ⟨10.1063/1.1576210⟩. ⟨hal-01598753⟩
  66. Philippe Carbonnière, Didier Bégué, Claude Pouchan. Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF. Journal of Physical Chemistry A, American Chemical Society, 2002, 106 (40), pp.9290-9293. ⟨10.1021/jp021321v⟩. ⟨hal-01598757⟩
  67. Didier Bégué, Claude Pouchan. Density Functional Finite Cluster Method for Polarizability of Large BeN Three-Dimensional Systems. Journal of Computational Chemistry, Wiley, 2001, 22 (2), pp.230-240. ⟨10.1002/1096-987X(20010130)22:23.0.CO;2-J⟩. ⟨hal-01598760⟩
  68. Didier Bégué, Philippe Carbonnière, Claude Pouchan. CCSD(T) determination of the vibrational structure in the Ã2Σ+ ← X̃2Π spectrum of CCO-. Journal of Physical Chemistry A, American Chemical Society, 2001, 105 (50), pp.11379-11382. ⟨hal-01598764⟩
  69. Claude Pouchan, M. Aouni, Didier Bégué. Ab initio determination of the anharmonic vibrational spectra of P2O in the region 200-2000 cm-1. Chemical Physics Letters, Elsevier, 2001, 334 (4-6), pp.352-356. ⟨10.1016/S0009-2614(00)01475-5⟩. ⟨hal-01598759⟩
  70. M. MÉrawa, Didier Bégué, M. Rérat, Claude Pouchan. Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states. Chemical Physics Letters, Elsevier, 2001, 334 (4-6), pp.403-410. ⟨10.1016/S0009-2614(00)01317-8⟩. ⟨hal-01598761⟩
  71. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n=2,3,4). Chemical Physics Letters, Elsevier, 1999, 301 (1-2), pp.43-52. ⟨hal-01598767⟩
  72. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Long-range coefficients for the low-lying electronic states of BeLi and Be2. Journal of Chemical Physics, American Institute of Physics, 1999, 110 (4), pp.2051-2058. ⟨hal-01598766⟩
  73. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Dynamic scalar and tensor polarizabilities for the low-lying 21P0 and 23P0 states of Be. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 1998, 31 (23), pp.5077-5084. ⟨10.1088/0953-4075/31/23/006⟩. ⟨hal-01598770⟩
  74. Didier Bégué, M. MÉrawa, Claude Pouchan. Dynamic dipole and quadrupole polarizabilities for the ground 2 1S and the low-lying 3 1S and 3 3S states of Be. Physical Review A, American Physical Society 1998, 57 (4), pp.2470-2476. ⟨hal-01598768⟩
  75. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Ab initio calculation of static and dynamic polarizabilities and hyperpolarizabilities of CO+ in its ground electronic state (X2Σ+) [POLARISABILITIES ET HYPERPOLARISABILITES STATIQUES ET DYNAMIQUES DE CO+ DANS SON ETAT FONDAMENTAL (X2Σ+) A PARTIR D'UN CALCUL AB-INITIO IC]. Journal de Chimie Physique et de Physico-Chimie Biologique, 1997, 94 (9), pp.1553-1567. ⟨hal-01598773⟩
  76. M. MÉrawa, Didier Bégué, M. Rérat, Claude Pouchan. Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF. Chemical Physics Letters, Elsevier, 1997, 280 (3-4), pp.203-211. ⟨hal-01598775⟩