20a, b. Compared with CPU serial program, the computational efficiency for simulating eutectic growth based on GPU has increased by two orders of magnitude, as shown in Fig. 20c. However, the calculation time of small-scale simulation may be longer, because it takes extra time to create and...
This is in contrast to strongly non-local models formulated via the CDFT of freezing87,88, atomic density field theory (ADFT: e.g., refs. 73,89), or PF crystal (PFC: e.g., refs. 78,90,91). A number of (higher-order) weakly non-local approximations of PFC have also been ...
Alkyl effects on the chain initiation efficiency of olefin polymerization by cationic half-sandwich scandium catalysts: A DFT study. Organometallics 2016, 35, 913–920. [CrossRef] 50. Kang, X.H.; Luo, Y.; Zhou, G.L.; Wang, X.B.; Yu, X.R.; Hou, Z.M.; Qu, J.P. Theoretical ...
The molecular structure of the ligand (L"x) was optimized by using the DFT B3LYP method and 6-311++ G (d,p) basis set [40–42]. All metal complexes' molecular struc- tures were optimized using the semi-empirical PM6 method [43], which was justified by the absence of imaginary ...
theoretical capacity of 712 mAh/g based on three-electron transfer. The achievement of high-voltage conversion reaction renders FeF3a potential cathode candidate for LMBs while most conversion reactions are relevant for anodic functions. However, its conversion activity and efficiency are limited by ...
2.3.2. Density Functional Theory (DFT) Calculations The majority of compounds examined in this research comprised S,S/R,R enantiomers. This observation, coupled with the enhanced cytotoxicity exhibited by these enantiomeric compounds (specifically, MMZ-45AA and -147B compounds compared to MMZ-45B ...
DFT calculations were performed to calculate the electron density of states, local defect structure, and energetics. The localization of the β electron captured by the ferric ion is robust for all the compositions investigated. The magnitude of the struc- Materials 2M0a2t3er,i1al6s,2x02F3O, ...
The proof-of-concept experimental screening study was performed to demonstrate the efficiency of computational screening, wherein three new multicomponent crystalline forms were found and fully characterized by powder X-ray diffraction, thermal analysis, and IR and 1H-NMR spectroscopy. Further, the ...
The optimized conditions consisted of binding site coordinates and radius, number of runs and search efficiency. The protocol described was applied separately for MvfR and PqsD. As the first step in the protocol validation, re-docking was performed to evaluate the ability of the docking software ...
materials Article Energy Efficiency Enhancement of Inductively Coupled Plasma Torch: Computational Study Samira Elaissi 1 , Amira Ben Gouider Trabelsi 1,* , Fatemah H. Alkallas 1 , Tahani A. Alrebdi 1 and Kamel Charrada 2 1 Department of Physics, College of Science, Princess Nourah Bint ...