Ontology highlight
ABSTRACT:
SUBMITTER: Ruiz Pestana L
PROVIDER: S-EPMC6092720 | biostudies-literature | 2017 May
REPOSITORIES: biostudies-literature
Ruiz Pestana Luis L Mardirossian Narbe N Head-Gordon Martin M Head-Gordon Teresa T
Chemical science 20170227 5
We have used <i>ab initio</i> molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm<sup>-3</sup> or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of ...[more]