As managing director I'm in charge of all those functional, implementing and deciding jobs.
We employed a theoretical approach based on first principles calculation of density functional theory implemented within DMol3 code and employed different exchange and correlation functionals Exc that governed by two parameterizations of LDA, seven parameterization types of GGA, BLYP, and B3LYP.
Structures of the C20 and Fe@C20 fullerenes have been calculated using the spin-polarized density functional theory implemented in NWChem 4.5 code [17] with the Becke-Lee-Yang-Parr exchange-correlation functional (B3LYP) [19] 19].
We present one such approach to simulation-based functional verification implemented in our ESL design methodology called ODYSSEY.
All magnetic calculations were performed using density functional theory[19] implemented within a self-consistent full-potential local-orbital basis band structure method, FPLO.9 package[20].
In this study, the Sn, Li and Li-Ni doped ZnO nanosheet were studies using density functional theory implemented in Quantum espresso package.
Remission criteria are still limited to symptoms and clinicians would certainly like to see criteria for functional remission implemented as well.
The functional analysis implemented in our web server for SNPs in trait-associated pathways considers linkage disequilibrium (LD) information, three categories of features (coding, non-coding and eQTLs) and enrichment analysis, which is a very comprehensive tool/module in comparison to available web-based tools for functional analysis (Table S6).
Then, for the stable structures that are found with energy minimization method based on the interfacial potentials, the first-principles calculations are carried out on these stable structures, which is based on a density functional theory implemented in a projector augmented wave (PAW) representation [21 23].
Dielectric function spectra of a pristine SWCNT and the SWCNT co-doped with Aluminum (Al) & Phosphorus (P) and another one co-doped with Al, P and Nitrogen (N) have been calculated using density functional theory implemented through the Cambridge sequential total energy package (CASTEP).
