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 articles
hal-02902664v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Using computed infrared intensities for fast computation of vibrational spectra
Vincent Le Bris
,
Marc Odunlami
,
Didier Bégué
,
Isabelle Baraille
,
Olivier Coulaud
2019
Preprints, Working Papers, ...
hal-02518243v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Cover Image, Volume 66, Issue 10
Bruna Bregadiolli
,
Hasina Ramanitra
,
Rodrigo Marques Ferreira
,
Laura Corcoles
,
Milton Gomes
,
et al.
Other publications
hal-02044103v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-03977907v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Electrostatic interaction schemes for evaluating the polarizability of silicon clusters
Marion Guillaume
,
B. Champagne
,
Didier Bégué
,
Claude Pouchan
Journal articles
hal-01598707v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Journal articles
istex
hal-01598742v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Accurate dipole polarizabilities of small silicon clusters from ab initio and density functional theory calculations
G. Maroulis
,
Didier Bégué
,
Claude Pouchan
Journal articles
hal-01598753v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-01494780v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Generation of Helical States -Breaking of Symmetries, Curie's Principle, and Excited States
Julia Sabalot-Cuzzubbo
,
Didier Bégué
,
Jacky Cresson
2021
Preprints, Working Papers, ...
hal-03360966v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
2003
Preprints, Working Papers, ...
hal-00128312v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Heteroarylcarbene–Arylnitrene Radical Cation Isomerizations
Didier Bégué
,
Alain Dargelos
,
Carl Braybrook
,
Curt Wentrup
Journal articles
hal-02093895v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-02095223v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-02095392v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Phenylnitrene Radical Cation and Its Isomers from Tetrazoles, Nitrile Imines, Indazole, and Benzimidazole
Didier Bégué
,
Alain Dargelos
,
Carl Braybrook
,
Curt Wentrup
Journal articles
hal-02094766v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-03227487v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-01536058v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-03437102v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Carbenic Nitrile Imines: Properties and Reactivity
Didier Bégué
,
Curt Wentrup
Journal articles
hal-01560497v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-01598750v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-01213372v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Correlating geometry of multidimensional carbon allotropes molecules and stability.
Hugo Santos Silva
,
Jacky Cresson
,
Agnès Rivaton
,
Didier Bégué
,
Roger C. Hiorns
Journal articles
hal-01214487v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-03840492v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Vibrational Spectra of Cyclopentadienylphosphine: Infrared and Theoretical Studies from DFT Anharmonic Potentials
Abdessamad Benidar
,
Jean-Claude Guillemin
,
Didier Bégué
,
Claude Pouchan
Journal articles
istex
hal-00404303v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More