For the functional calculation of the apparent dissociation constants (KDapp) between the recombinant factor Va molecules and factor Xa, experiments were performed in the presence of a limited concentration of factor Xa (15 pM) and varying concentrations of factor Va (between 30 pM and 10 nM).
Ab initio density functional calculations of surfaces and interfaces play a critical role in providing a nanoscopic understanding of the chemical bonding in these systems in the determination of the atomic geometry and electronic structure.
Chevrier, V. L., Ong, S. P., Armiento, R., Chan, M. K. & Ceder, G. Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds.
Zhang, F., Gale, J., Uberuaga, B., Stanek, C. & Marks, N. Importance of dispersion in density functional calculations of cesium chloride and its related halides.
Kim, M. et al. Density functional calculations of electronic structure and magnetic properties of the hydrocarbon K3picene superconductor near the metal-insulator transition.
Sensing mechanisms are determined via comparison with density functional calculations of gas molecule absorption onto representative defect structures in N and B-doped graphene.
From the findings for hot carrier absorbers, we carried out high accuracy density functional calculations of hydrogen-terminated diatomic molecules, with results used in an infinite diatomic chain model for estimating phononic properties of material candidates.
Density functional calculations of the structural, electronic and optical properties of MgSxSe1−x, MgSxTe1−x and MgSexTe1−x, in the composition range from x = 0 to x = 1, are carried out using the highly accurate mBJ potential with the full potential linearized augmented plane waves (FP-LAPW) method.
The experimental assignment of this hyperfine splitting differs from that of Hagerman [9], but is supported by the density functional calculations of Severino et al. [7]. Figure 2 EPR spectrum of the gallate free radical in D 2 O.
In terms of the density functional calculations, mechanism of enhancement of exchange energy of δ- Zn,Mn,Li)Se with shape deformation was investigated.
Seo et al. [18] reported the density-functional calculations of NO2 adsorption on SWCNT.
