Computational Two-Dimensional Infrared Spectroscopy without Maps:N-Methylacetamide in Water
J. Phys. Chem. B 118 (2014)
PC-based models perform well compared to those based on MTPs for NMAD in D2O and can be recommended for such investigations in the context of peptide and protein simulations.
@article{Cazade_2014, title={Computational Two-Dimensional Infrared Spectroscopy without Maps:N-Methylacetamide in Water}, volume={118}, ISSN={1520-5207}, url={http://dx.doi.org/10.1021/jp5011692}, DOI={10.1021/jp5011692}, number={28}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Cazade, Pierre-André and Bereau, Tristan and Meuwly, Markus}, year={2014}, month=apr, pages={8135–8147} }
