All Outputs (3)

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.