Publicaciones en colaboración con investigadores/as de University of Mons (26)

2023

  1. Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach

    Faraday Discussions, Vol. 250, pp. 202-219

2019

  1. Crossed 2D versus Slipped 1D π-Stacking in Polymorphs of Crystalline Organic Thin Films: Impact on the Electronic and Optical Response

    Advanced Optical Materials, Vol. 7, Núm. 21

2013

  1. Nonlocal van der Waals approach merged with double-hybrid density functionals: Toward the accurate treatment of noncovalent interactions

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 8, pp. 3437-3443

  2. Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

    Journal of Chemical Physics, Vol. 138, Núm. 20

2011

  1. Ab initio modeling of donor-acceptor interactions and charge-transfer excitations in molecular complexes: The case of terthiophene- tetracyanoquinodimethane

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 7, pp. 2068-2077

2009

  1. Dynamics of guest molecules in PHTP inclusion compounds as probed by solid-state NMR and fluorescence spectroscopy

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 25, pp. 4996-5009

  2. Spectroscopic signatures for planar equilibrium geometries in methyl-substituted oligothiophenes

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 6, pp. 984-990

2008

  1. Independent tuning of electronic levels in pentacene by site-specific substitution

    ChemPhysChem, Vol. 9, Núm. 11, pp. 1519-1523

  2. Oligophenylenevinylenes in Spatially Confined Nanochannels: Monitoring Intermolecular Interactions by UV/Vis and Raman Spectroscopy

    Advanced Functional Materials, Vol. 18, Núm. 6, pp. 915-921

2007

  1. Effect of fluorination on the electronic structure and optical excitations of π-conjugated molecules

    Journal of Chemical Physics, Vol. 126, Núm. 11

  2. Electronic structure and charge-transport properties of polythiophene chains containing thienothiophene units: A joint experimental and theoretical study

    Chemistry of Materials, Vol. 19, Núm. 20, pp. 4949-4956

2005

  1. Solid-state optical properties of linear polyconjugated molecules: π-stack contra herringbone

    Journal of Chemical Physics, Vol. 123, Núm. 14

1997

  1. Geometric structure and torsional potential of biisothianaphthene. A comparative DFT and ab initio study

    Journal of the American Chemical Society, Vol. 119, Núm. 6, pp. 1360-1369

1993

  1. Electronic structure of polysilanes: influence of substitution and conformation

    Synthetic Metals, Vol. 57, Núm. 2-3, pp. 4419-4424

1992

  1. Photoelectron Spectra of Phthalocyanine Thin Films: A Valence Band Theoretical Interpretation

    Journal of the American Chemical Society, Vol. 114, Núm. 22, pp. 8669-8675

1991

  1. Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles

    Synthetic Metals, Vol. 42, Núm. 3, pp. 2647-2652

  2. Electronic structure of polysilane oligomers

    Synthetic Metals, Vol. 43, Núm. 1-2, pp. 3457-3462

  3. Photoemission study of the copper/poly(ethylene terephthalate) interface

    Physical Review B, Vol. 44, Núm. 19, pp. 10815-10825

1990

  1. Electronic structure of phthalocyanines: Theoretical investigation of the optical properties of phthalocyanine monomers, dimers, and crystals

    The Journal of Chemical Physics, Vol. 92, Núm. 2, pp. 1228-1235

  2. Influence of Annelation on the Electronic Properties of Phthalocyanine Macrocycles

    Chemistry of Materials, Vol. 2, Núm. 2, pp. 110-116