@article {DIAS2019172,
	title = {Ab initio molecular dynamics simulation of methanol and acetonitrile: The effect of van der Waals interactions},
	journal = {Chemical Physics Letters},
	volume = {714},
	year = {2019},
	pages = {172 - 177},
	abstract = {We employed PBE and BLYP semi-local functionals and the van der Waals density functional of Dion et al. (2004) (vdW-DF) to investigate structural properties of liquid acetonitrile and methanol. Among those functionals the vdW-DF is the only one that correctly predicts energy minima in inter-molecular interactions between acetonitrile molecules. We found that van der Waals interactions have a negligible effect on H-bonds in methanol chains. However, it significantly increases chain packing resulting in a more dense liquid in comparison to the other two functionals. The overall trend is that the vdW-DF tends to overestimate density and bulk modulus, meanwhile the semi-local functionals tend to underestimate density. Thus, van der Waals interactions play an important role in the properties of liquids in which much stronger dipole-dipole interactions are present.},
	issn = {0009-2614},
	doi = {https://doi.org/10.1016/j.cplett.2018.10.085},
	url = {http://www.sciencedirect.com/science/article/pii/S0009261418309096},
	author = {Dias, Rafael F. and Cleidineia C. da Costa and Manhabosco, Taise M. and de Oliveira, Alan B. and Matos, Matheus J. S. and Soares, Jaqueline S. and Batista, Ronaldo J. C.}
}
