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Interface identification is tested on a set of sample structures as shown in Fig. 8. As can be seen, ARTEMIS identifies the interface in all cases. These four interface structures are used to exhibit different structural features an interface may have (only the CaCu3Ti4O12 |CuO structure has...
where n and m are electron’s indices in the sample |x⟩. PfM is the Pfaffian of a skew-symmetric matrix M. This extension improves accuracy of the fermionic part of the trial wavefunction especially for nonmagnetic states. We treated fiσ,jσ′ss, fiσ,jσ′sd, fiσ,jσ′ds, and...
Fig. 1: Atomic structures of the investigated metal-organic frameworks. The following systems are considered:aMOF-5 (Zn),bUiO-66 (Zr),cMOF-74 (Zn),dlarge andenarrow pore phase of MIL-53 (Al). For the anisotropic systems MOF-74 and MIL-53 (np) side- and top-views are provided. T...
(with a glass transition temperature at 550 °C), where Fe, Cr, and Mo are distributed homogeneously in the as-quenched amorphous sample (Fig.1c), and a conformal Cr-based passivating film provides passivity in the 0.1 M H2SO4solution (Fig.1d). However, this amorphous steel has ...
In general, the preferred glide plane depends on several conditions, including sample preparation, type of deformation, strain rate, temperature and alloying. In this paper, we will focus on the effect of alloying from both theory and experiment. It has been shown that alloying W with Re leads...
energy and atomic force of 200 different samples of the protein (n = 200), with each sample shown as a filled circle.f, Comparison of time consumption of energy calculation for nine proteins. DFT calculations were carried out on a GPU. For the last five proteins, the time consumption...
Therefore, the electrochemical active surface area is estimated to be half of the obtained Kr-BET area. Please note that the selected crystal morphology would result in higher surface area than measured via Kr-BET, if solely isolated crystals would be present within the sample. However, as the...
A 3 × 3 × 1 k-point mesh was applied to sample the Brillouin zone. All the atoms were fully relaxed during geometry optimizations until the forces decreased to < 0.01 eV/Å, while the convergence criterion for electronic structure iterations was set as 10-6 eV. The ...
Interpretation of molecular (e.g. vibrational) spectra of peptides and proteins (Drakenberg and Forsen, 1971; Ataka et al., 1984) also requires the knowledge of structures of most conformers present in the sample. In response to challenges provided by experimental observations, computations have ...