Image
Téléphone
05 40 00 62 05
Groupe de recherche
Chimie Théorique et Modélisation
Statut
Permanent
Poste
Enseignant-chercheur
Batiment
A12
Etage
3° Ouest
Publications
(). On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems. In Molecular Physics (Vol. 117, Issue 5, p. 610-625). https://doi.org/10.1080/00268976.2018.1530462
(). Spectroscopic and theoretical investigations of phenolic acids in white wines. In Food Chemistry (Vol. 221, p. 568-575). https://doi.org/10.1016/j.foodchem.2016.11.137
(). Interfacial dipole and band bending in model pentacene/C60 heterojunctions. In International Journal of Quantum Chemistry (Vol. 113, Issue 4, p. 580-584). https://doi.org/10.1002/qua.24006
(). Electronic polarization effects on charge carriers in anthracene: A valence bond study. In Physical Review B - Condensed Matter and Materials Physics (Vol. 77, Issue 11, p. 115210). https://doi.org/10.1103/PhysRevB.77.115210
(). Density functional theory calculations and vibrational circular dichroism of aromatic foldamers. In Journal of Physical Chemistry A (Vol. 111, Issue 23, p. 5092-5098). https://doi.org/10.1021/jp071645p
(). A Valence Bond model to evaluate electronic parameters for charge transport in organic aggregates. In AIP Conference Proceedings (Vol. 963, Issue 2, p. 295-298). https://doi.org/10.1063/1.2836066
(). Theoretical study of free-radical-mediated 5-exo-trig cyclizations of chiral 3-substituted hepta-1,6-dienes. In Journal of Physical Chemistry A (Vol. 110, Issue 10, p. 3714-3722). https://doi.org/10.1021/jp0549531
(). From organic superconductors to DNA: Fragment orbital-based model. In International Journal of Quantum Chemistry (Vol. 106, Issue 3, p. 734-746). https://doi.org/10.1002/qua.20838
(). Charge transport in DNA strands using fragment orbital theory. In Synthetic Metals (Vol. 155, Issue 2, p. 418-421). https://doi.org/10.1016/j.synthmet.2005.09.027
(). Theoretical study of a series of alkyllithium clusters. In Journal of Molecular Structure: THEOCHEM (Vol. 631, Issue 1-3, p. 53-66). https://doi.org/10.1016/S0166-1280(03)00133-7
(). Parametrization of an effective correlated hamiltonian for hole transfer in large DNA strands. In Physical Chemistry Chemical Physics (Vol. 5, Issue 10, p. 2104-2113). https://doi.org/10.1039/b300807j
(). Synthesis and complexation properties of two new curcuminoid molecules bearing a diphenylmethane linkage. In Journal of Molecular Structure (Vol. 649, Issue 1-2, p. 177-190). https://doi.org/10.1016/S0022-2860(03)00050-4
(). An effective hamiltonian for hole transfer along B-DNA double strands. In Physical Chemistry Chemical Physics (Vol. 4, Issue 24, p. 6072-6079). https://doi.org/10.1039/b208655g
(). Electron interactions between nucleoside pairs in canonical B-DNA: I. Transfer integrals. In Journal of Physical Chemistry B (Vol. 105, Issue 50, p. 12665-12673). https://doi.org/10.1021/jp012737w
(). Non-orthogonal orbitals for localized electrons III. Application to periodic one dimensional lattices. In Chemical Physics (Vol. 269, Issue 1-3, p. 107-124). https://doi.org/10.1016/S0301-0104(01)00316-0
(). Anion-cation induction coupling in organic superconductors. In Journal of Chemical Physics (Vol. 112, Issue 23, p. 10625-10637). https://doi.org/10.1063/1.481710
(). From molecules to organic crystals: The contribution of quantum chemistry. In Journal De Physique. IV : JP (Vol. 10, Issue 3). https://doi.org/10.1051/jp4:2000306
(). Structures and Si-N bond strengths of some cyclodi- and cyclotrisilazanes. In Journal of Molecular Structure: THEOCHEM (Vol. 487, Issue 3, p. 241-250). https://doi.org/10.1016/S0166-1280(98)00588-0
(). Effect of anion relaxation on charge transfer processes in organic conductors. In Synthetic Metals (Vol. 103, Issue 1-3, p. 1799-1800). https://doi.org/10.1016/S0379-6779(98)00412-3
(). Encapsulated spin function for infinite lattices. In Synthetic Metals (Vol. 103, Issue 1-3, p. 2066-2067). https://doi.org/10.1016/S0379-6779(98)00420-2
(). Non-orthogonal orbitals for localized electrons: II. Variational optimization based on an effective spin hamiltonian. In Chemical Physics (Vol. 242, Issue 3, p. 301-318). https://doi.org/10.1016/S0301-0104(99)00052-X
(). Encapsulated spin function for periodic lattices. In Theoretical Chemistry Accounts (Vol. 100, Issue 5-6, p. 314-323). https://doi.org/10.1007/s002140050392
(). Non-orthogonal orbitals for localized electrons : I. The Spin-Coupled wavefunction. In Chemical Physics (Vol. 238, Issue 3, p. 373-384). https://doi.org/10.1016/S0301-0104(98)00265-1
(). A Valence-Bond/Hartree-Fock method to determine the Hubbard transfer integrals in organic conductors. In Chemical Physics (Vol. 232, Issue 1-2, p. 37-47). https://doi.org/10.1016/S0301-0104(98)00090-1
(). Theoretical design of a high-spin organic molecule. In Chemical Physics Letters (Vol. 286, Issue 3-4, p. 183-189). https://doi.org/10.1016/S0009-2614(97)01454-1
(). A Valence-Bond/Hartree-Fock method to determine the extended Hubbard parameters in organic conductors. In Synthetic Metals (Vol. 85, Issue 1-3, p. 1627-1628). https://doi.org/10.1016/s0379-6779(97)80375-x
(). Theoretical design of a new, high spin, organic molecule. In Synthetic Metals (Vol. 86, Issue 1-3, p. 2229-2230). https://doi.org/10.1016/s0379-6779(97)81105-8
(). Effect of basis set on the band structure and Fermi surface of BEDT-TTF-based organic conductors. In Solid State Communications (Vol. 91, Issue 3, p. 201-204). https://doi.org/10.1016/0038-1098(94)90223-2
(). π-electron polarizabilities of infinite organic polymers. In The Journal of Chemical Physics (Vol. 97, Issue 12, p. 9389-9395). https://doi.org/10.1063/1.463315
(). Exact solution of the extended hubbard model for 3/4 filled systems: a valence bond study of the localization in organic conductors. In Synthetic Metals (Vol. 43, Issue 1-2, p. 3463-3466). https://doi.org/10.1016/0379-6779(91)91327-7
(). Crystallographic and electronic structures of the organic conducting salts (DMtTCF)2 X (CS OR Se). In Synthetic Metals (Vol. 38, Issue 1, p. 13-36). https://doi.org/10.1016/0379-6779(90)90064-R
(). Magnetic properties of κ-(MDTTTF)2 AuI2 salt in the normal and superconducting states. In Journal de physique Paris (Vol. 51, Issue 11, p. 1179-1192). https://doi.org/10.1051/jphys:0199000510110117900
(). Transfer integrals, anion-cation interaction and molecular vibrations in the organic salts (RTCF)2 X: Structural and theoretical investigation. In Synthetic Metals (Vol. 27, Issue 3-4, p. 1-8). https://doi.org/10.1016/0379-6779(88)90116-6
(). 4 K crystallographic and electronic structures of (TMTTF)2 X salts (X-: PF6 -, AsF6 -. In Synthetic Metals (Vol. 24, Issue 4, p. 343-356). https://doi.org/10.1016/0379-6779(88)90310-4