<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Dias, Rafael F.</style></author><author><style face="normal" font="default" size="100%">Cleidineia C. da Costa</style></author><author><style face="normal" font="default" size="100%">Manhabosco, Taise M.</style></author><author><style face="normal" font="default" size="100%">de Oliveira, Alan B.</style></author><author><style face="normal" font="default" size="100%">Matos, Matheus J. S.</style></author><author><style face="normal" font="default" size="100%">Soares, Jaqueline S.</style></author><author><style face="normal" font="default" size="100%">Batista, Ronaldo J. C.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Ab initio molecular dynamics simulation of methanol and acetonitrile: The effect of van der Waals interactions</style></title><secondary-title><style face="normal" font="default" size="100%">Chemical Physics Letters</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2019</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://www.sciencedirect.com/science/article/pii/S0009261418309096</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">714</style></volume><pages><style face="normal" font="default" size="100%">172 - 177</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">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.</style></abstract></record></records></xml>