Pub. Date : 2020 Aug 27
PMID : 32696649
4 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | The present article revisites the ability of the density-functional based tight-binding (SCC-DFTB) approach to model liquids by focusing on liquid water and liquid benzene under ambient conditions. | dftb | serpin family B member 3 | Homo sapiens |
| 2 | To do so, we benchmark a recent correction for the SCC-DFTB atomic charges which allows for a drastic improvement of the pair radial distribution functions of liquid water as compared to both experimental data and density functional theory results performed in the generalized-gradient approximation. | dftb | serpin family B member 3 | Homo sapiens |
| 3 | This allows us to rationalize the impact of nuclear quantum effects on the SCC-DFTB description of liquid water. | dftb | serpin family B member 3 | Homo sapiens |
| 4 | This study evidences the rather good ability of SCC-DFTB to describe liquid water and liquid benzene. | dftb | serpin family B member 3 | Homo sapiens |