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authIdHal_s : didier-begue

Relating the molecular topology and local geometry: Haddon’s pyramidalization angle and the Gaussian curvature

Julia Sabalot-Cuzzubbo , Germain Vallverdu , Didier Bégué , Jacky Cresson
Journal of Chemical Physics, 2020, 152 (24), pp.244310. ⟨10.1063/5.0008368⟩
Journal articles hal-02902664v1

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⟩
Journal articles hal-02958159v1
Image document

Using computed infrared intensities for fast computation of vibrational spectra

Vincent Le Bris , Marc Odunlami , Didier Bégué , Isabelle Baraille , Olivier Coulaud
Preprints, Working Papers, ... hal-02518243v1

Cover Image, Volume 66, Issue 10

Bruna Bregadiolli , Hasina Ramanitra , Rodrigo Marques Ferreira , Laura Corcoles , Milton Gomes , et al.
2017, pp.i-i. ⟨10.1002/pi.5465⟩
Other publications hal-02044103v1

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.
Polymer Degradation and Stability, 2023, 208, pp.110250. ⟨10.1016/j.polymdegradstab.2023.110250⟩
Journal articles hal-03977907v1

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
Patents hal-01808444v1

Electrostatic interaction schemes for evaluating the polarizability of silicon clusters

Marion Guillaume , B. Champagne , Didier Bégué , Claude Pouchan
Journal of Chemical Physics, 2009, 130 (13), ⟨10.1063/1.3104629⟩
Journal articles hal-01598707v1

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
Journal articles hal-01598730v1

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
Chemical Physics Letters, 2005, 416 (4-6), pp.206-211. ⟨10.1016/j.cplett.2005.09.099⟩
Journal articles istex hal-01598742v1

Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations

G. Maroulis , Didier Bégué , Claude Pouchan
Journal of Chemical Physics, 2003, 119 (2), pp.794-797. ⟨10.1063/1.1576210⟩
Journal articles hal-01598753v1

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.
RSC Advances, 2016, 6 (17), pp.13653-13656. ⟨10.1039/c5ra25531g⟩
Journal articles hal-01494780v1
Image document

Generation of Helical States -Breaking of Symmetries, Curie's Principle, and Excited States

Julia Sabalot-Cuzzubbo , Didier Bégué , Jacky Cresson
Preprints, Working Papers, ... hal-03360966v1

Least-squares fitting approach using energy, gradient and Hessian data to obtain an accurate quartic force field : Application to H2O and H2CO

Philippe Carbonnière , Didier Bégué , Alain Dargelos , Claude Pouchan
Preprints, Working Papers, ... hal-00128312v1

Heteroarylcarbene–Arylnitrene Radical Cation Isomerizations

Didier Bégué , Alain Dargelos , Carl Braybrook , Curt Wentrup
Journal of Physical Chemistry A, 2019, 123 (10), pp.2073-2079. ⟨10.1021/acs.jpca.9b00309⟩
Journal articles hal-02093895v1

Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation?

G. Munoz , B. Gunessee , Didier Bégué , Brice Bouyssière , Isabelle Baraille , et al.
RSC Advances, 2019, 9 (17), pp.9509-9516. ⟨10.1039/C9RA01104H⟩
Journal articles hal-02095223v1

Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations

Hugo Santos Silva , A. Alfarra , Germain Vallverdu , Didier Bégué , Brice Bouyssière , et al.
Energy & Fuels, 2018, 32 (11), pp.11153-11164. ⟨10.1021/acs.energyfuels.8b01901⟩
Journal articles hal-02095392v1

Phenylnitrene Radical Cation and Its Isomers from Tetrazoles, Nitrile Imines, Indazole, and Benzimidazole

Didier Bégué , Alain Dargelos , Carl Braybrook , Curt Wentrup
Journal of Physical Chemistry A, 2019, 123 (7), pp.1410-1422. ⟨10.1021/acs.jpca.8b11858⟩
Journal articles hal-02094766v1
Image document

Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations

K H Michaelian , S A Oladepo , J M Shaw , X Liu , Isabelle Baraille , et al.
Vibrational Spectroscopy, 2014, 74, pp.33 - 46. ⟨10.1016/j.vibspec.2014.07.003⟩
Journal articles hal-03227487v1

Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling.

Lisa Erieau-Peyrard , Claire Coiffier , Patrice Bordat , Didier Bégué , Sabine Chierici , et al.
Physical Chemistry Chemical Physics, 2015, 17, pp.4168-4174. ⟨10.1039/C4CP05215C⟩
Journal articles hal-01536058v1
Image document

Study of the Effect of Solvent on the Conductivity of Langmuir-Schaefer Films of Poly(Fullerene)s

Lucas K M Roncaselli , Edilene A Silva , Hasina H Ramanitra , Meera Stephen , André V S Simõis , et al.
Materials Research, 2021, 24, ⟨10.1590/1980-5373-mr-2021-0028⟩
Journal articles hal-03437102v1

Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations

Hugo Santos Silva , A.C.R. Sodero , Brice Bouyssière , Carrier Hervé , J.-P. Korb , et al.
18th International Conference on Petroleum Phase Behavior and Fouling, Le Havre (France), 11-15 June 2017, 2017, Le Havre, France
Conference papers hal-01816724v1

Carbenic Nitrile Imines: Properties and Reactivity

Didier Bégué , Curt Wentrup
Journal of Organic Chemistry, 2014, 79 (3), pp.1418-1426. ⟨10.1021/jo402875c⟩
Journal articles hal-01560497v1

Between geometry, stability, and polarizability: Density functional theory studies of silicon clusters Si n(n=3-10)

Claude Pouchan , Didier Bégué , D.Y. Zhang
Journal of Chemical Physics, 2004, 121 (10), pp.4628-4634. ⟨10.1063/1.1768166⟩
Journal articles hal-01598750v1

CCSD(T) determination of the vibrational structure in the Ã2Σ+ ← X̃2Π spectrum of CCO

Didier Bégué , Philippe Carbonnière , Claude Pouchan
Journal of Physical Chemistry A, 2001, 105 (50), pp.11379-11382
Journal articles hal-01598764v1

Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n=2,3,4)

Didier Bégué , M. Mérawa , Michel Rérat , Claude Pouchan
Chemical Physics Letters, 1999, 301 (1-2), pp.43-52
Journal articles hal-01598767v1

Dynamic dipole and quadrupole polarizabilities for the ground 2 1S and the low-lying 3 1S and 3 3S states of Be

Didier Bégué , M. Mérawa , Claude Pouchan
Physical Review A, 1998, 57 (4), pp.2470-2476
Journal articles hal-01598768v1

Is there a photostable conjugated polymer for efficient solar cells?

Aurélien Tournebize , Jean-Luc Gardette , Christine Taviot-Gueho , Didier Bégué , Marc Alexandre Arnaud , et al.
Polymer Degradation and Stability, 2015, 112, pp.175-184. ⟨10.1016/j.polymdegradstab.2014.12.018⟩
Journal articles hal-01213372v1

Correlating geometry of multidimensional carbon allotropes molecules and stability.

Hugo Santos Silva , Jacky Cresson , Agnès Rivaton , Didier Bégué , Roger C. Hiorns
Organic Electronics, 2015, 26, pp.395-399. ⟨10.1016/j.orgel.2015.08.004⟩
Journal articles hal-01214487v1
Image document

Influence of solvents on the morphology of Langmuir and Langmuir–Schaefer films of PCBM and PCBM-based oligomers and polymers

Lucas K M Roncaselli , Edilene A Silva , Maria Luisa Braunger , Hasina H Ramanitra , Meera Stephen , et al.
Physical Chemistry Chemical Physics, 2022, 24 (20), pp.12442-12456. ⟨10.1039/D1CP05408B⟩
Journal articles hal-03840492v1

Vibrational Spectra of Cyclopentadienylphosphine: Infrared and Theoretical Studies from DFT Anharmonic Potentials

Abdessamad Benidar , Jean-Claude Guillemin , Didier Bégué , Claude Pouchan
Journal of Physical Chemistry A, 2007, 111 (43), pp.10961-10968. ⟨10.1021/jp074244i⟩
Journal articles istex hal-00404303v1