All Outputs (67)

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.

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.