A recursive scheme was proposed to calculate two-electron integrals of frequency-dependent Breit interactions in electronic structure calculations using Gaussian basis functions. As shown in a previous study [R. Ahlrichs, Phys. Chem. Chem. Phys. 8 (2006) 3072-3077], the vertical recurrence relation for the two-electron integrals of the general two-body potential is valid. In addition, the authors have shown that the horizontal case is also valid. Explicit expressions for generalized molecular incomplete gamma function corresponding to the frequency-dependent Gaunt and gauge potentials were then derived, along with their asymptotic formulas. In addition, an implementation for computing the generalized molecular incomplete gamma function was proposed. Through numerical calculations, the shape of the curves of the generalized molecular incomplete gamma functions were found to vary significantly from that of the zero-energy case with the increase in the energy variable.
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http://dx.doi.org/10.1002/jcc.27180 | DOI Listing |
Adv Sci (Weinh)
December 2024
Key Laboratory of Materials Physics, Centre for Environmental and Energy Nanomaterials, Anhui Key Laboratory of Nanomaterials and Nanotechnology, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei, 230031, China.
Cyclohexanone oxime, a critical precursor for nylon-6 production, is traditionally synthesized via the hydroxylamine method under industrial harsh conditions. Here is present a one-step electrochemical integrated approach for the efficient production of cyclohexanone oxime under ambient conditions. This approach employed the coupling of in situ electro-synthesized HO over a cobalt (Co)-based electrocatalyst with the titanium silicate-1 (TS-1) heterogeneous catalyst to achieve the cyclohexanone ammoximation process.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Centro Conjunto de Investigación en Química Sustentable UAEM-UNAM, Toluca de Lerdo 50200, Mexico.
In this article, we provide details of the suite DensToolKit-v2, which consists of a set of cross-platform, optionally parallelized programs for analyzing the molecular electron density (ρ), as well as different fields and chemical indices derived from it. Notably, with this version, the user can compute the Non-Covalent Interaction index, the Density Overlap Regions Index, and fields related to single-spin-type molecular orbitals, such as the spin density. In addition, DensToolKit-v2 includes several programs for analyzing other less-known fields, such as the Density Matrix of order 1, the two-electron pair density function, and the Fourier transforms of these fields, that is, functionals in momentum space.
View Article and Find Full Text PDFSci Adv
December 2024
Zhangjiang Laboratory, 100 Haike Road, Shanghai 201204, China.
Angew Chem Int Ed Engl
November 2024
School of Chemistry and Chemical Engineering, Hainan University, Haikou, Hainan, 570228, China.
J Colloid Interface Sci
February 2025
College of Materials Science and Engineering, Taiyuan University of Technology, 030024, PR China; Shanxi Key Laboratory of Energy Storage Material Innovation and Integration, PR China. Electronic address:
Cobalt-nitrogen-carbon (CoNC) materials are regarded as promising low-cost electrocatalysts for the oxygen reduction reaction (ORR). However, their susceptibility to deactivation and poor stability in acidic media limits their practical applications. In this study, we develop cobalt (Co) and manganese (Mn) embedded in nitrogen-doped carbon (CoMnNC) dual-site catalysts by incorporating Mn into CoNC and leverage a synergistic dual-catalysis strategy to optimize both activity and stability.
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