Project Acronym: FPMDCISTRANSTitle: First-principles Molecular Dynamics Simulations of the cis-trans N-Methylformamide liquid mixture.Affiliation: national and kapodistrian university of athensPi: Ioannis SamiosResearch Field: chemical sciences and materials
Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study
by Ioannis Skarmoutsos, Ricardo L. Mancera, Stefano Mossa and Jannis Samios
Reference:
Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study (Ioannis Skarmoutsos, Ricardo L. Mancera, Stefano Mossa and Jannis Samios), In Journal of Molecular Liquids, volume 365, 2022.
Bibtex Entry:
@article{doi:10.1016-j.molliq.2022.120085,
title = {Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study},
journal = {Journal of Molecular Liquids},
volume = {365},
pages = {120085},
year = {2022},
bibyear = {2022},
issn = {0167-7322},
doi = {10.1016/j.molliq.2022.120085},
url = {https://www.sciencedirect.com/science/article/pii/S0167732222016233},
author = {Ioannis Skarmoutsos and Ricardo L. Mancera and Stefano Mossa and Jannis Samios},
}