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Based on the ab initio periodic calculations on their predicted packings, their electronic structures (density of states, DOS) and properties, such as sensitivity and thermolysis mechanism were investigated.
We performed first-principles calculations based on the ab initio fragment molecular orbital method on dengue virus envelope protein with a hydrophobic ligand, octyl-β-d-glucose to develop an entry inhibitor.
A detailed theoretical investigation based on the ab initio on-the-fly surface hopping dynamics simulations and potential energy surfaces calculations has been performed to unveil the mechanism of the photoinduced non-adiabatic relaxation process of the isolated blue fluorescent protein (BFP) chromophore in gas phase.
Based on the ab initio calculations, we propose a new class of three dimensional (3D) topological insulators in alkali-metals-based ternary intermetallic compounds X2YZ (X = alkali metals, Y = Ag, Z = Sb) with a highly ideal assumption that the X2YZ compounds would crystallize in a cubic lattice.
Based on the ab initio calculations of the electron structure, it is shown that nitrogen and hydrogen in the iron increase the state density at the Fermi level, whereas carbon decreases it, which is consistent with the available experimental data of conduction electron spin resonance.
It is entirely based on the "ab initio" thermodynamic model of RNA folding.
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Based on the Abd-B expression observed in the Abd-BT2N insertion line, we hypothesized that the expression pattern of the endogenous Abd-B gene from the Abd-BΔPTE-UP allele may also be perturbed.
These studies have been based on the use of ab initio electronic wavefunctions for cluster models of the adsorbate substrate system.
The circuit is based on the adaptive biasing (AB) topology, presented by the authors earlier (Microelectron. J. 30(3) (1999) 223), aimed to find an optimum trade-off between slew-rate and power consumption.
The value of bond strength in diamond was obtained based on the results of ab initio simulations.
Socioeconomic status (SES) information was based on the National Readership Survey classification (AB, C1, C2, D and E) (National Readership Survey 2007).
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