Figure 1. Energy of the hydrogen atom: a—possible values of the total energyE1,E2,E3. . . (horizontal lines) and graph of the potential energy (heavy curve; points indicate the values of rmaxforE=E1,E2,E3...); b—energy-level diagram (horizontal lines) and optical quantum transitions...
Figure 1 (a) A schematic diagram of the layout of the modified CRIS experiment, to use field ionization. Electrostatic deflectors guide the ions created by ablation to be neutralised. Atoms are excited to Rydberg states by amulti-step resonant laser scheme, and are subsequently field ionized a...
The energy labeled as “Exact” is from the work of Schwartz.14 It is well known that an energy improvement is obtained by allowing the two 1s orbitals to have different screening parameters; we note that splitting the 1s2 shell decreases the error in the ground-state energy by about a ...
zeolitic imidazolate frameworks (ZIF-8) were adopted as molecular-scale cages to absorb and encapsulate the copper precursor. Typically, Cu(acac)2was mixed with the precursors of ZIF-8 (Zn2+and 2-methylimidazole), and through a self-assembly process, Cu(acac)2were committed to the ZIF-...
Figure 4. (A) Summary diagram of ORR overpotential for TM atom-doped different carbon-based carriers; (B) The volcano plot ofΔGOH∗. The blue regions indicate strong binding energy of OH*; red dashed lines represent overpotential of Pt (111). Copyright 2021, Springer Nature, Reproduced ...
Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were d
(TM = Ni, Pd) SAs dimers and trimers. Moreover, Guo et al. [124] utilized DFT calculations to obtain an activity map for nitrogen reduction reaction (N2RR) in bimSACs. The adsorption energy of N2H* was labeled as descriptor in the map, which was useful for the screening of ...
Although efforts to introduce automated methods have been performed previously, many of these methods lack sufficient labeled data or require various conditions in the detection process that can only be applied to the target material. Thus, in this study, we developed AtomGAN, which is a robust,...
After complete adhesion, the solution was replaced with fresh medium containing 100 µg mL−1 FITC-labeled Fe/CDs@PPSNs, then incubated for another 4 h. The cells were then washed three times with PBS and stained for 10 min with DAPI. Cells were then imaged with an excitation...
Nanosized palladium (Pd)-based catalysts are widely used in the direct hydrogen peroxide (H2O2) synthesis from H2 and O2, while its selectivity and yield remain inferior because of the O-O bond cleavage from both the reactant O2 and the produced H2O2, wh