none6The computational protocol we have developed for the calculation of local (Holstein) and non-local (Peierls) carrier-phonon coupling in molecular organic semiconductors is applied to both the low temperature and high temperature bulk crystalline phases of pentacene. The electronic structure is calculated by the semimpirical INDO/S (Intermediate Neglect of Differential Overlap with Spectroscopic parametrization) method. In the phonon description, the rigid molecule approximation is removed, allowing mixing of low-frequency intra-molecular modes with inter-molecular (lattice) phonons. A clear distinction remains between the low-frequency phonons, which essentially modulate the transfer integral from a molecule to another (Peierls couplin...
Though research efforts have focused on elucidating the charge transport mechanism in crystalline or...
The theories developed since the fifties to describe charge transport in molecular crystals proved t...
We present a theoretical description of polaron bandwidth narrowing in organic molecular crystals. B...
A computational protocol for the calculation of local Holstein and nonlocal Peierls carrier-phonon c...
We review the Quasi-Harmonic Lattice Dynamic (QHLD) method, which we have recently implemented and a...
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice D...
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice D...
We consider electron-phonon coupling in crystalline organic semiconductors, using naphthalene for ou...
The crystal structures and lattice phonons of pentacene are computed by the quasi harmonic lattice d...
We computed the intermolecular electronic coupling and the band structure of three pentacene derivat...
Spectral and transport properties of small molecule single-crystal organic semiconductors have been ...
In this dissertation, we employ a number of computational methods, including Ab Initio, Density Func...
The paper reports a complete analysis of the phonon structure of crystalline picene, a recently anno...
A substantial amount of evidence indicates a relevant role played by the nonlocal electron–phonon co...
The field of organic electronics has developed tremendously over the last twenty years. The key advan...
Though research efforts have focused on elucidating the charge transport mechanism in crystalline or...
The theories developed since the fifties to describe charge transport in molecular crystals proved t...
We present a theoretical description of polaron bandwidth narrowing in organic molecular crystals. B...
A computational protocol for the calculation of local Holstein and nonlocal Peierls carrier-phonon c...
We review the Quasi-Harmonic Lattice Dynamic (QHLD) method, which we have recently implemented and a...
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice D...
The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice D...
We consider electron-phonon coupling in crystalline organic semiconductors, using naphthalene for ou...
The crystal structures and lattice phonons of pentacene are computed by the quasi harmonic lattice d...
We computed the intermolecular electronic coupling and the band structure of three pentacene derivat...
Spectral and transport properties of small molecule single-crystal organic semiconductors have been ...
In this dissertation, we employ a number of computational methods, including Ab Initio, Density Func...
The paper reports a complete analysis of the phonon structure of crystalline picene, a recently anno...
A substantial amount of evidence indicates a relevant role played by the nonlocal electron–phonon co...
The field of organic electronics has developed tremendously over the last twenty years. The key advan...
Though research efforts have focused on elucidating the charge transport mechanism in crystalline or...
The theories developed since the fifties to describe charge transport in molecular crystals proved t...
We present a theoretical description of polaron bandwidth narrowing in organic molecular crystals. B...