HALathon 2021 UPPA

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1. Nicolas Fantozzi, Rémi Pétuya, Alberto Insuasty, Augustin Long, Sara Lefevre, et al.. A new fluorescent hemicryptophane for acetylcholine recognition with an unusual recognition mode. New Journal of Chemistry, Royal Society of Chemistry, 2020, 44 (27), pp.11853-11860. ⟨10.1039/d0nj02794d⟩. ⟨hal-02920449⟩
2. Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, Olivier Coulaud. Using computed infrared intensities for the reduction of vibrational configuration interaction bases. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, ⟨10.1039/D0CP00593B⟩. ⟨hal-02524533⟩
3. Augustin Long, Nicolas Fantozzi, Sandra Pinet, Emilie Genin, Rémi Pétuya, et al.. Selective recognition of acetylcholine over choline by a fluorescent cage. Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2019, 17 (21), pp.5253-5257. ⟨10.1039/c9ob00931k⟩. ⟨hal-02150162⟩
4. Anthony Perthué, Thérèse Gorisse, Hugo Santos Silva, Didier Bégué, Agnès Rivaton, et al.. Influence of traces of oxidized polymer on the performances of bulk heterojunction solar cells. Materials Chemistry Frontiers, Royal Society of Chemistry, 2019, 3 (8), pp.1632-1641. ⟨10.1039/C9QM00191C⟩. ⟨hal-03085125⟩
5. Anthony Perthué, Thérèse Gorisse, Hugo Santos, Didier Bégué, Agnès Rivaton, et al.. Influence of traces of oxidized polymer on the performances of bulk heterojunction solar cells. Materials Chemistry Frontiers, Royal Society of Chemistry, 2019, ⟨10.1039/C9QM00191C⟩. ⟨hal-03085960⟩
6. Anthony Perthue, Thérèse Gorisse, Hugo Santos Silva, Didier Bégué, Agnès Rivaton, et al.. Influence of traces of oxidized polymer on the performances of bulk heterojunction solar cells. Materials Chemistry Frontiers, Royal Society of Chemistry, 2019, 3 (8), pp.1632-1641. ⟨10.1039/C9QM00191C⟩. ⟨hal-02279282⟩
7. G. Munoz, B. Gunessee, D. Bégué, B. Bouyssiere, Isabelle Baraille, et al.. Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation?. RSC Advances, Royal Society of Chemistry, 2019, 9 (17), pp.9509-9516. ⟨10.1039/C9RA01104H⟩. ⟨hal-02095223⟩
8. Hugo Santos Silva, Hasina Ramanitra, Bruna Bregadiolli, Aurélien Tournebize, Didier Bégué, et al.. In Situ Generation of Fullerene from a Poly(fullerene). Journal of Polymer Science Part B: Polymer Physics, Wiley, 2019, 57 (21), pp.1434-1452. ⟨10.1002/polb.24888⟩. ⟨hal-03043615⟩
9. Hugo Santos Silva, A. Alfarra, Germain Vallverdu, D. Bégué, B. Bouyssiere, et al.. Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior. Petroleum Science and Technology, Taylor & Francis, 2019, 16 (3), pp.669-684. ⟨10.1007/s12182-019-0321-y⟩. ⟨hal-02172587⟩
10. B.A. Bregadiolli, H.H. Ramanitra, R.M. Ferreira, L. Corcoles, M.S. Gomes, et al.. Towards the synthesis of poly(azafulleroid)s: main chain fullerene oligomers for organic photovoltaic devices. Polymer International, Wiley, 2017, 66 (10), pp.1364-1371. ⟨10.1002/pi.5419⟩. ⟨hal-01601972⟩
11. Marc Odunlami, Vincent Le Bris, Didier Bégué, Isabelle Baraille, Olivier Coulaud. A-VCI: A flexible method to efficiently compute vibrational spectra. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (21), ⟨10.1063/1.4984266⟩. ⟨hal-01534134⟩
12. Hugo Santos Silva, Isabel Fraga Domínguez, Anthony Perthué, Paul D. Topham, Pierre-Olivier Bussière, et al.. Designing intrinsically photostable low band gap polymers: a smart tool combining EPR spectroscopy and DFT calculations. . Journal of Materials Chemistry A, Royal Society of Chemistry, 2016, 4, pp.15647-15654. ⟨10.1039/C6TA05455B⟩. ⟨hal-01477694⟩
13. H.H. Ramanitra, S.A. Dowland, B.A. Bregadiolli, M. Salvador, Hugo Santos Silva, et al.. Increased thermal stabilization of polymer photovoltaic cells with oligomeric PCBM. Journal of Materials Chemistry C, Royal Society of Chemistry, 2016, 4 (34), pp.8121--8129. ⟨10.1039/c6tc03290g⟩. ⟨hal-01495770⟩
14. Romain Garnier, Marc Odunlami, Vincent Le Bris, Didier Bégué, Isabelle Baraille, et al.. Adaptive vibrational configuration interaction (A-VCI): a posteriori error estimation to efficiently compute anharmonic IR spectra. Journal of Chemical Physics, American Institute of Physics, 2016, 144 (20). ⟨hal-01310708⟩
15. Ana Sodero, Jean-Pierre Korb, Ahmad Alfarra, Pierre Giusti, Isabelle Baraille, et al.. The role of metalloporphyrins on the physical-chemical properties of petroleum fluids. Fuel, Elsevier, 2016, 188, pp.374 - 381. ⟨10.1016/j.fuel.2016.10.065⟩. ⟨hal-03227479⟩
16. Didier Bégué, Curt Wentrup. Carbenic Nitrile Imines: Properties and Reactivity. Journal of Organic Chemistry, American Chemical Society, 2014, 79 (3), pp.1418-1426. ⟨10.1021/jo402875c⟩. ⟨hal-01560497⟩
17. Didier Bégué, Chris Addicott, Riko Burgard, Pawel Bednarek, Emilie Guille, et al.. Nitrile Ylides: Allenic and Propargylic Structures from Pyrazinylnitrenes. Experimental and Theoretical Characterization.. Journal of Organic Chemistry, American Chemical Society, 2014, 79 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.2148--2155. ⟨10.1021/jo500002r⟩. ⟨hal-01536060⟩
18. Faustine Spillebout, Isabelle Baraille, John Shaw, Didier Bégué. On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra. Sustainable Energy & Fuels, Royal Society of Chemistry, 2014, 28 (5), pp.2933-2947. ⟨10.1021/ef5000529⟩. ⟨hal-03225302⟩
19. K Michaelian, S Oladepo, J Shaw, X Liu, Isabelle Baraille, et al.. Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations. Vibrational Spectroscopy, Elsevier, 2014, 74, pp.33 - 46. ⟨10.1016/j.vibspec.2014.07.003⟩. ⟨hal-03227487⟩
20. Hugo Santos Silva, A. Tournebize, Didier Bégué, H. Peisert, T. Chassé, et al.. A universal route to improving conjugated macromolecule photostability. RSC Advances, Royal Society of Chemistry, 2014, 4 (97), pp.54919-54923. ⟨10.1039/c4ra10806j⟩. ⟨hal-01601975⟩
21. Patrice Bordat, Didier Bégué, Ross Brown, Alain Marbeuf, Henri Cardy, et al.. The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling. International Journal of Quantum Chemistry, Wiley, 2012, 112 (13), pp.2578-2584. ⟨10.1002/qua.23286⟩. ⟨hal-00713263⟩
22. Fabrizio Croccolo, Marc Alexandre Arnaud, Didier Bégué, Henri Bataller. Concentration dependent refractive index of a binary mixture at high pressure. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (3), pp.Article number 034901. ⟨10.1063/1.3610368⟩. ⟨hal-00683950⟩
23. Didier Bégué, Neil Gohaud, Claude Pouchan, Patrick Cassam-Chenaï, Jacques Liévin. A Comparison of Two Methods for Selecting Vibrational Configuration Interaction Spaces on a Heptatomic System: Ethylene Oxyde. Journal of Chemical Physics, American Institute of Physics, 2007, 127, http://dx.doi.org/10.1063/1.2795711. ⟨10.1063/1.2795711⟩. ⟨hal-00151806⟩
24. Romain Garnier, Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, et al.. Efficient basis selection for the computation of vibrational spectrum. 10th European Conference on Computational Chemistry, Aug 2015, Fulda, Germany. ⟨hal-01200748⟩
25. Romain Garnier, Vincent Le Bris, Didier Bégué, Olivier Coulaud, Isabelle Baraille, et al.. Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation. 59th Souriau Colloquium: Colloque International de Théories Variationnelles, Jun 2015, Seignosse, France. ⟨hal-01179654v2⟩
26. Isabelle Baraille, Didier Bégué, Olivier Coulaud, Vincent Le Bris, Marc Odunlami. A-VCI: a flexible method to efficiently compute vibrational spectra. [Research Report] RR-9043, Inria. 2017, pp.35. ⟨hal-01485877⟩
27. Julia Sabalot-Cuzzubbo, Germain Vallverdu, Didier Bégué, Jacky Cresson. Relating the shape of a molecule and its reactivity -Haddon's Curvature and the Pyramidalization Angle.. 2020. ⟨hal-02490358⟩
28. Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, Olivier Coulaud. Using computed infrared intensities for fast computation of vibrational spectra. 2019. ⟨hal-02518243⟩
29. Philippe Carbonniere, Didier Begue, Alain Dargelos, Claude Pouchan. Least-squares fitting approach using energy, gradient and Hessian data to obtain an accurate quartic force field : Application to H2O and H2CO. 2003. ⟨hal-00128312⟩

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