Explicitly modelled solvent atoms contribute to the atomic model (F calc ).
The orbital of cerium and nitrogen atoms contributes to PDOS spectrum, at zero bias condition the contribution of f orbital is seen in the cerium atom whereas on increasing the bias voltage, the f orbital electrons gets perturbed and there is no contribution of f orbital in other bias voltages.
This gradual change of the third principal component is concomitant with the slow adjustment process of a near-native state into the native structure [ 17], noticed in the variation of RMSD. Figure 6 shows how the atoms contribute to the principal components, measured by the C α atomic fluctuations through the ADMD simulation.
The area under the peaks is directly proportional to the number of hydrogen atoms contributing to the peak.
Within each site, the atoms are randomly distributed, and the weak, but non-negligible, interactions between atoms contribute to uncertainty in time readings obtained from the clock.
The surface and interface S atoms contribute to different bands: the top of the valence band at the Γ-point now originates from the interfacial S and the adjoining Mo atoms, while the surface S atoms contribute only weakly to the top of the valence band.
Calculations based on density functional theory reveal unintentional substitutions of Cu (to Ti) and Se (to O) atoms contribute to the narrowing of original TiO2 band gap.
Such properties include the spectroscopic properties of molecules, in which electromagnetic radiation is used to excite an electron from one molecular orbital to another and all the atoms contribute to the shift in electron density that accompanies the excitation.
The g-C3N4 photocatalyst facilitates the light driven N-N coupling of the nitroaromatics, and the weakly adsorbed photogenerated Hads atoms contribute to the excellent catalytic performance in the multi-electron transfer process.
According to the analysis of interfacial electronic structure, the covalent bonds across Al/4H-SiC interface are further enhanced with the addition of Ti and Si atoms, contributing to the improved adhesive strength in this case.
