All Outputs (3)

A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001) (2013)
Journal Article
Chulkov, S. K., & Benoit, D. M. (2013). A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001). The Journal of chemical physics, 139(21), Article 214704. https://doi.org/10.1063/1.4829461

We suggest a novel method for systematic improvement of anharmonic adsorbate frequencies based on a fragment approach. The calculations are carried out by considering the adsorbed molecule separately and computing an energy correction using high-leve... Read More about A fragment method for systematic improvement of anharmonic adsorbate vibrational frequencies: Acetylene on Cu(001).

The structure of the melamine–cyanuric acid co-crystal (2013)
Journal Article
Prior, T. J., Armstrong, J. A., Benoit, D. M., & Marshall, K. L. (2013). The structure of the melamine–cyanuric acid co-crystal. CrystEngComm RSC, 15(29), 5838-5843. https://doi.org/10.1039/c3ce40709h

The crystal structure of the melamine:cyanuric acid (CA.M) adduct has been redetermined and the previously reported cell is shown to be incorrect. The true unit cell has approximately twice the volume of the earlier cell. Crystal data forCA.M: monocl... Read More about The structure of the melamine–cyanuric acid co-crystal.

Analysis of rich inelastic electron tunneling spectra: Case study of terthiophene on Au(111) (2013)
Journal Article
Koslowski, B., Maurer, N., Stocker, M., Chulkov, S. K., Benoit, D. M., & Ziemann, P. (2013). Analysis of rich inelastic electron tunneling spectra: Case study of terthiophene on Au(111). Review of scientific instruments, 84(4), 043907. https://doi.org/10.1063/1.4803008

Even moderately small molecules like 2,2′:5′,2″- terthiophene exhibit quite rich vibrational spectra. Detection and assignment of vibronic transitions of such a single adsorbed molecule in inelastic electron tunneling spectroscopy (IETS) using scanni... Read More about Analysis of rich inelastic electron tunneling spectra: Case study of terthiophene on Au(111).