Ab Initio Study of Lattice Site Occupancies in Binary Sigma Phases Using a Single-Site Mean Field Model

Ab initio carbon capture in open-site metal-organic frameworks.

During the formation of metal-organic frameworks (MOFs), metal centres can coordinate with the intended organic linkers, but also with solvent molecules. In this case, subsequent activation by removal of the solvent molecules creates unsaturated 'open' metal sites known to have a strong affinity for CO(2) molecules, but their interactions are still poorly understood. Common force fields typical...

Ab initio calculations of partial molar properties in the single-site approximation

Comparison of Single- site and Multi-site Based Calibrations of SWAT in Taleghan Watershed, Iran

Calibration of model is critical for hydrologic modeling of large watersheds in a mountain watershed. In this study Soil and Water Assessment Tool (SWAT) used to comparison a single-site calibration procedure that employed streamflow measurement at outlet of watershed to a multi-site calibration method that used streamflow measurements at three stations (Galinak, Joestan and Dehdar). Results sh...

Physical nature of intermolecular interactions inside Sir2 homolog active site: molecular dynamics and ab initio study

In the present study, we analyze the interactions of NAD+-dependent deacetylase (Sir2 homolog yeast Hst2) with carba-nicotinamide-adenine-dinucleotide (ADP-HPD). For the Sir2 homolog, a yeast Hst2 docking procedure was applied. The structure of the protein-ADP-HPD complex obtained during the docking procedure was used as a starting point for molecular dynamics simulation. The intermolecular int...

Diameter Dependence of Lattice Thermal Conductivity of Single-Walled Carbon Nanotubes: Study from Ab Initio

The effects of temperature, tube length, defects, and surface functionalization on the thermal conductivity (κ) of single-walled carbon nanotubes (SWCNTs) were well documented in literature. However, diameter dependence of thermal conductivity of SWCNTs received less attentions. So far, diverse trends of the diameter dependence have been discussed by different methods and all the previous resul...