All Outputs (2)

Vibrations of a single adsorbed organic molecule: anharmonicity matters! (2010)
Journal Article
Ulusoy, I. S., Scribano, Y., Benoit, D. M., Tschetschetkin, A., Maurer, N., Koslowski, B., & Ziemann, P. (2011). Vibrations of a single adsorbed organic molecule: anharmonicity matters!. Physical chemistry chemical physics : PCCP, 13(2), 612-618. https://doi.org/10.1039/c0cp01289k

Vibrational spectroscopy is a powerful tool to identify molecules and to characterise their chemical state. Inelastic electron tunnelling spectroscopy (IETS) combined with scanning tunnelling microscopy (STM) allows the application of vibrational ana... Read More about Vibrations of a single adsorbed organic molecule: anharmonicity matters!.

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis (2010)
Journal Article
Scribano, Y., Lauvergnat, D. M., & Benoit, D. M. (2010). Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis. The Journal of chemical physics, 133(9), 094103 - 0. https://doi.org/10.1063/1.3476468

In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining th... Read More about Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.