A previously proposed scheme for coupling short-range (sr) density functionals with wavefunction-based long-range (lr) ab initio methods has been extended by (a) developing a new gradient-corrected sr functional of the Perdew-Burke-Ernzerhof (PBE) type and (b) introducing coupled-cluster (CC) approaches (CC with single and double excitations (CCSD), and with additional perturbative triples (CCSD(T))) at the ab initio side. The results show that mixing-in of lr-ab initio correlation helps to remove deficiencies of currently used density functionals for the treatment of van-der-Waals interactions. Compared to full ab initio calculations, the basis set dependence is weaker so that the accuracy of the mixed results surpasses that of the ab initio ones for basis sets of triple-zeta quality.
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http://dx.doi.org/10.1039/b509242f | DOI Listing |
Inorg Chem
January 2025
School of Materials Science and Engineering, Jiangsu Engineering Laboratory of Light-Electricity-Heat Energy-Converting Materials and Applications, Changzhou University, Changzhou 213164, PR China.
This study presents the synthesis and characterization of CsNaBiCl nanocrystals (NCs) doped with varying concentrations of In to improve their luminescent properties. Utilizing a colloidal solution method, we systematically varied the In concentration to identify the optimal alloying level for enhancing the photoluminescence (PL) properties of the CsNaBiCl NCs. Structural analysis confirmed that the In-alloyed NCs maintained high crystallinity and a uniform cubic shape.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry, University of Texas at Austin, Austin 78712, Texas, United States.
A novel mechanism for -heteroaryl C-H functionalization via dearomative addition-hydrogen autotransfer is described. Upon exposure to the catalyst derived from RuHCl(CO)(PPh) and Xantphos, dienes - suffer hydroruthenation to form allylruthenium nucleophiles that engage in -heteroaryl addition-β-hydride elimination to furnish branched products of C-C coupling - and -. Oxidative cleavage of isoprene adducts , , , and followed by ruthenium-catalyzed dynamic kinetic asymmetric ketone reduction provides enantiomerically enriched -heteroarylethyl alcohols - and, therefrom, -heteroarylethyl amines -.
View Article and Find Full Text PDFJ Mol Model
January 2025
Department of Physics, Faculty of Sciences, Shahrekord University, P.O. Box 115, Shahrekord, Iran.
Context: Exploration for renewable and environmentally friendly energy sources has become a major challenge to overcome the depletion of fossil fuels and their environmental hazards. Therefore, solar cell technology, as an alternative solution, has attracted the interest of many researchers. In the present work, the CsXInBr (X = Cu or Ag) compounds as lead-free halide perovskites have been studied due to their direct energy gap in the range of solar energy, thermodynamic stability, low effective mass of electrons, and high absorption coefficient.
View Article and Find Full Text PDFJ Mol Model
January 2025
Department of Chemistry, Military Institute of Engineering, Praça General Tibúrcio 80, Rio de Janeiro, Brazil.
Context: Nitrocellulose, widely used in energetic materials, is prone to thermal and chemical degradation, compromising safety and performance. Stabilizers are molecules used in the composition of nitrocellulose-based propellants to inhibit the autocatalytic degradation process that produces nitrous gases and free nitric acids. Curcumin, (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, known for its antioxidant properties and a potential green stabilizer, was investigated using Density Functional Theory (DFT) focusing on its interaction with nitrogen dioxide.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
School of Engineering and Materials Science, Queen Mary University of London, Mile End Road, London E1 4NS, U.K.
Halide perovskites have attracted recent attention as thermoelectric materials due to their low thermal conductivity combined with good charge transport characteristics. The tin halide perovskites hold the highest within metal halide perovskites and offer lower toxicity than lead-containing perovskites that are well-known for photovoltaics. In this study, we partially substitute Sn (II) with Ge (II) to form mixed metal CsSnGeI perovskite thin films that have substantially improved stability, remaining in the black orthorhombic phase after hours of ambient air exposure.
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