All Outputs (65)

Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study (2009)
Journal Article
Künzel, D., Markert, T., Groß, A., & Benoit, D. M. (2009). Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study. Physical chemistry chemical physics : PCCP, 11(39), 8867-8878. https://doi.org/10.1039/b907443k

Host-guest networks formed by ordered organic layers are promising candidates for applications in molecular storage and quantum computing. We have studied 2-dimensionally ordered surface template structures of bis(terpyridine)-derived molecules (BTPs... Read More about Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study.

Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers (2008)
Journal Article
Benoit, D. M. (2008). Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers. The Journal of chemical physics, 129(23), Article 234304. https://doi.org/10.1063/1.3040427

We introduce a new reduced-coupling technique to accelerate direct calculations of a selected number of vibrational frequencies in large molecular systems. Our method combines the advantages of the single-to-all correlation-corrected vibrational self... Read More about Fast vibrational calculation of anharmonic OH-stretch frequencies for two low-energy noradrenaline conformers.

On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one (2008)
Journal Article
Benoit, D., Coulbeck, E., Eames, J., & Motevalli, M. (2008). On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one. Tetrahedron: Asymmetry, 19(9), 1068-1077. https://doi.org/10.1016/j.tetasy.2008.03.032

The specific rotation of (S)-4-isopropyl-oxazolidin-2-one is extremely solvent dependent. In chloroform it is dextrorotatory {[α] D 26 = + 15.5 (c 5.2, CHCl 3 )}, whereas in ethanol it is levorotatory {[α] D 26 = - 16.1 (c 5.2, EtOH)}. © 2008 Elsevie... Read More about On the structure and chiroptical properties of (S)-4-isopropyl-oxazolidin-2-one.

Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis (2008)
Journal Article
Scribano, Y., & Benoit, D. M. (2008). Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis. Chemical Physics Letters, 458(4-6), 384-387. https://doi.org/10.1016/j.cplett.2008.05.001

We adapt a variation-perturbation method to perform vibrational configuration interaction (VCI) calculations on large molecular systems. Starting from a self-consistent vibrational wave function, we use the vibrational configuration interaction with... Read More about Iterative active-space selection for vibrational configuration interaction calculations using a reduced-coupling VSCF basis.

Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm (2006)
Journal Article
Benoit, D. M. (2006). Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm. The Journal of chemical physics, 125(24), Article 244110. https://doi.org/10.1063/1.2423006

The authors present a new computational scheme to perform accurate and fast direct correlation-corrected vibrational self-consistent field (CC-VSCF) computations for a selected number of vibrational modes, which is aimed at predicting a few vibration... Read More about Efficient correlation-corrected vibrational self-consistent field computation of OH-stretch frequencies using a low-scaling algorithm.