Physics

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.

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.

Rationalising the vibrational spectra of biomolecules using atomistic simulations (2009)
Journal Article
Benoit, D. M. (2009). Rationalising the vibrational spectra of biomolecules using atomistic simulations. Frontiers in Bioscience, 14(11), 4229-4241. https://doi.org/10.2741/3525

This review presents an account of the recent developments in the use of atomistic simulations to predict vibrational spectra of biomolecules. I give an overview of the concepts used in the various theoretical vibrational models and discuss their rel... Read More about Rationalising the vibrational spectra of biomolecules using atomistic simulations.

Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine (2009)
Journal Article
Respondek, I., & Benoit, D. M. (2009). Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine. The Journal of chemical physics, 131(5), 054109. https://doi.org/10.1063/1.3193708

We introduce a fast degeneracy-corrected vibrational second-order Møller-Plesset (fast-DCVMP2) method to compute anharmonic vibrational spectra of large molecules where the computational cost of the full potential energy surface is high. We examine t... Read More about Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine.

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