The nonadditive, noninteracting kinetic energy (NAKE) is calculated numerically for fragments of H, Li, Be, C, N, F, and Na within partition density functional theory (PDFT). The resulting fragments are uniquely determined, and their sum reproduces the Kohn-Sham molecular density of the corresponding XC functional. We present the NAKE of these unique fragments as a function of internuclear separation and compare the use of fractional orbital occupation to the usual PDFT ensemble method for treating the fragment energies and densities. We also compare Thomas-Fermi and von Weizsäcker approximate kinetic energy functionals to the numerically exact solutions and find significant regions where the von Weizsäcker functional is nearly exact. In addition, we find that the von Weizsäcker approximation can provide accurate NAKE in stretched covalent bonds, especially in the cases of Li and Na.
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http://dx.doi.org/10.1021/acs.jctc.6b01050 | DOI Listing |
Sci Rep
January 2025
Hydrobiology Lab, National Institute of Oceanography and Fisheries (NIOF), Cairo, Egypt.
The utilization of cyanobacteria toxin-producing blooms for metal ions adsorption has garnered significant attention over the last decade. This study investigates the efficacy of dead cells from Microcystis aeruginosa blooms, collected from agricultural drainage water reservoir, in removing of cadmium, lead, and zinc ions from aqueous solutions, and simultaneously addressing the mitigation of toxin-producing M. aeruginosa bloom.
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January 2025
Amrita School of Artificial Intelligences, Coimbatore, Amrita Vishwa Vidyapeetham, Coimbatore, India.
Lung cancer is the leading cause of cancer-related fatalities globally, accounting for the highest mortality rate among both men and women. Mutations in the epidermal growth factor receptor (EGFR) gene are frequently found in non-small cell lung cancer (NSCLC). Since curcumin and CB[2]UN support various medicinal applications in drug delivery and design, we investigated the effect of curcumin and CB[2]UN-based drugs in controlling EGFR-mutant NSCLC through a dodecagonal computational approach.
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January 2025
Department of Microbiology, University of Delhi South Campus, New Delhi 110021, India. Electronic address:
The SUMO fusion technology has immensely contributed to the soluble production of therapeutics and other recombinant proteins in E. coli. The structure-based functionality of SUMO protease has remained the primary determinant for choosing SUMO as a solubility enhancer tag.
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January 2025
Department of Chemistry, Faculty of Arts and Sciences, Bingol University, 12000 Bingol, Turkiye. Electronic address:
Recently, "Bacillus atrophaeus", which has a cell wall structure consisting of peptidoglycan layers, has attracted the attention of researchers due to its different usage areas. In particular, research focuses on the technology of obtaining bio‑hydrogen with various techniques. This research involves, for the first time, the use of the Bacillus atrophaeus bacteria as a bio-supporting material for monodisperse copper nanoparticles (CuNPs@Bacillus atrophaeus) and the manufacture of hydrogen through catalytic NaBH-methanolysis (SB-methanolysis) in the presence of the resulting nanoparticles.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China. Electronic address:
Lithium-sulfur batteries (LSBs) are considered as the most potential next-generation rechargeable energy storage devices due to their high theoretical energy density. However, the commercialization is severely hampered by the shuttle effect and sluggish sulfur redox kinetics of sulfur cathodes. Herein, we propose MoS/CN heterostructures as potential cathodes for LSBs.
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