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1. Density functional theory study on direct dehydrogenation of propane catalyzed by N-, O-, and P-doped graphene catalysts

2. Dicarbon defect in hexagonal boron nitride monolayer--a theoretical study

3. Micro-to-macroscaling of DFT-calculated IR spectra for spectrum-feature extraction and estimation of dielectric response

4. Novel blue-phosphorescent platinum(II) ternary complexes with [beta]-diketonate and fluorinated phenylimidazole for organic light-emitting diodes

5. New Antibiotics Study Findings Have Been Reported by Investigators at Sidi Mohamed Ben Abdellah University (Design, Synthesis, In-vitro, In-silico and Dft Studies of Novel Functionalized Isoxazoles As Antibacterial and Antioxidant Agen

6. Lactide polymerization using a sterically encumbered, flexible zinc complex

7. The stabilized iminium catalyzed (E)-polyene cyclization: trapping of non-activated terminating groups enabled by cation-[pi] interactions

8. The mechanism and kinetics of the HCO + HONO → HCHO + N[O.sub.2] reaction--a DFT study

9. Prediction of the photoelectron spectrum for [XPY.sub.2] (X = H, F, Cl; Y = O, S) type of molecules by ab initio and DFT methods

10. Study Results from University of Bisha Broaden Understanding of Crystallography [Remediation of Cd (II) Ion from an Aqueous Solution by a Starch-Based Activated Carbon: Experimental and Density Functional Theory (DFT) Approach]

11. New Carrier Proteins Findings Reported from Russian Academy of Sciences (Strontium Binding To Alpha-parvalbumin, a Canonical Calcium-binding Protein of the 'ef-hand' Family)

12. Investigators from University of Malaya Zero in on Coronavirus (Strong Inhibition of M-protease Activity of Coronavirus By Using Px-12 Inhibitor Based On Ab Initio Oniom Calculations)

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