Our results also agree with those from the HNC calculations together with the higher-order limiting law.doi:10.1002/qua.560220826T. K. LimChemistry Department, University of Malaya, Kuala Lumpur, Malaysia;John Wiley & Sons, Inc.International Journal of Quantum Chemistry...
At this point, the calculations diverge toward electric- and magnetic-dipole moment properties leading to VA and VCD intensities in one case and toward electric and magnetic polarizability properties leading to Raman and ROA intensities in the other. This divergence then highlights the differences, pri...
A few years later when the epitaxial technique for SiGe layers was developed, a large discrepancy between the theoretical calculations and experimental data was observed. One way to explain this large discrepancy is that the MB theory takes into account only a balance between two acting forces to...
Finally, using first-principles calculations (Methods), we explain how bare Cu NPs are not oxidized in air, validating our experimental results. First, we identified that the transferred excess electrons are accumulated at the surface, where the number of excess electrons on the surface Cu atoms ...
In all of these calculations we assume an ambient temperature (T) of 300 K and a magnetic field (BS) of 0.25 Gauss. Varying conditions of atmospheric temperature and magnetic field can be accounted by the observation that differential circular polarization intensity ΔI(λ) and EE are ...
However, we emphasize again that the calculations based on this porosity will be inconsistent with the experiments, as this property suffers from essentially the same ambiguities as discussed by Neimark and Ravikovitch (1997) in the context of a slit pore geometry. Figure 8 shows that the ...
I. Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols. J. Phys. Chem. B 105, 3093–3104 (2001). 57. Talu, O. & Myers, A. L. Reference potentials for ...
Low-level activation of sGC is achieved by the stoichiometric binding of NO (1-NO) to the heme cofactor, while much higher activation is achieved by the binding of additional NO (xsNO) at a non-heme site. Addition of the allosteric activator YC-1 to the 1-NO form leads to activity ...
VIII.D Phase Equilibrium Calculations Using Activity Coefficients With this definition of the partial molar excess Gibbs free energy and the activity coefficient, the fugacity of a species in a liquid mixture can be computed from: (55)f¯iL(T,P,x)=xiγi(T,P,x)fiL(T,P) where the fugac...
The optimal structures of (1,2-PDA, 1,2-PPD, 1,2-PDA + 1,2-PDA, 1,2-PPD + 1,2-PPD and 1,2-PDA + 1,2-PPD) were obtained from the previous calculations. On this basis, the weak interactions existing between the individual subsets were investigated using Multiwfn, VMD software, ...