Publications

Project Acronym: FPMDCISTRANS
Title: First-principles Molecular Dynamics Simulations of the cis-trans N-Methylformamide liquid mixture.
Affiliation: national and kapodistrian university of athens
Pi: Ioannis Samios
Research 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},
}