All Outputs (7)

An avatar-based help system for web-portals (2011)
Journal Article
Lang, H., Mosch, C., Boegel, B., Minker, W., & Benoit, D. M. (2011). An avatar-based help system for web-portals. Lecture notes in computer science, 6762(PART 2), 537-546. https://doi.org/10.1007/978-3-642-21605-3_59

In this paper we present an avatar-based help system for web-portals that should provide various kinds of user assistance. Along with helping users on individual elements of a web page, it is also capable to offer step-by-step guidance supporting use... Read More about An avatar-based help system for web-portals.

Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods (2011)
Journal Article
Kuepper, K., Benoit, D. M., Wiedwald, U., Mögele, F., Meyering, A., Neumann, M., Kappler, J.-P., Joly, L., Weidle, S., Rieger, B., & Ziemann, P. (2011). Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods. Journal of physical chemistry. C, 115(50), 25030-25039. https://doi.org/10.1021/jp2069804

We investigate two planar complexes MnNi and CoNi (see Scheme 1) by X-ray photoelec- tron spectroscopy (XPS) and ultralow-temperature X-ray magnetic circular dichroism (XMCD). In this way the valence states as well as the presence of uncompensated ma... Read More about Precise chemical, electronic, and magnetic structure of binuclear complexes studied by means of X-ray spectroscopies and theoretical methods.

Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies (2011)
Journal Article
Domin, D., & Benoit, D. M. (2011). Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies. Chemphyschem, 12(17), 3383-3391. https://doi.org/10.1002/cphc.201100499

Four common parametrisations of spin-component-scaled second-order Møller–Plesset (MP2) theory are benchmarked by calculating the anharmonic vibrational frequencies of a test suite consisting of eighteen diatomic and five small molecules. Of the four... Read More about Assessing spin-component-scaled second-order Møller-plesset theory using anharmonic frequencies.

A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition (2011)
Journal Article
Benoit, D. M., Ectors, P., Duchstein, P., Breu, J., & Zahn, D. (2011). A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition. Chemical Physics Letters, 514(4-6), 274-277. https://doi.org/10.1016/j.cplett.2011.08.071

We present a molecular simulation study dedicated to the manifold of benzamide crystal structures. Along this line, a new polymorph (IV) is identified and structurally characterized. The new polymorph exhibits the same hydrogen bonded network as the... Read More about A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I↔IV phase transition.

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces (2011)
Journal Article
Benoit, D. M., Madebene, B., Ulusoy, I., Mancera, L., Scribano, Y., & Chulkov, S. (2011). Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces. Beilstein journal of nanotechnology, 2(1), 427-447. https://doi.org/10.3762/bjnano.2.48

We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation... Read More about Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces.

Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde (2011)
Journal Article
Wong, S. Y. Y., Benoit, D. M., Lewerenz, M., Brown, A., & Roy, P.-N. (2011). Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde. The Journal of chemical physics, 134(9), Article 094110. https://doi.org/10.1063/1.3553179

We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibrational energy levels of molecular systems in the context of the semiclassical initial value representation (SC-IVR). A relatively low level of electr... Read More about Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: application to formaldehyde.

Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones (2011)
Journal Article
Al Shaye, N., Benoit, D. M., Chavda, S., Coulbeck, E., Dingjan, M., Eames, J., & Yohannes, Y. (2011). Resolution of pentafluorophenyl 2-phenylpropanoate using combinations of quasi-enantiomeric oxazolidin-2-ones. Tetrahedron: Asymmetry, 22(4), 413-438. https://doi.org/10.1016/j.tetasy.2011.02.022

The kinetic, mutual and parallel resolution of a series of structurally related active esters derived from 2-phenylpropanoic acid using a combination of quasi-enantiomeric oxazolidin-2-ones is discussed.