It has been known for over twenty years that density functionals of the generalized-gradient approximation (GGA) type and exact-exchange-GGA hybrids with low exact-exchange mixing fraction yield enormous errors in the properties of charge-transfer (CT) complexes. Manifestations of this error have also plagued computations of CT excitation energies. GGAs transfer far too much charge in CT complexes. This error has therefore come to be called "delocalization" error. It remains, to this day, a vexing unsolved problem in density-functional theory (DFT). Here we report that a 100% exact-exchange-based density functional known as Becke'05 or "B05" [A. D. Becke, J. Chem. Phys. 119, 2972 (2003); 122, 064101 (2005)] predicts excellent charge transfers in classic CT complexes involving the electron donors NH, CH, HCN, and CH and electron acceptors F and Cl. Our approach is variational, as in our recent "B05min" dipole moments paper [Dale et al., J. Chem. Phys. 147, 154103 (2017)]. Therefore B05 is not only an accurate DFT for thermochemistry but is promising as a solution to the delocalization problem as well.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/1.5039742 | DOI Listing |
Food Environ Virol
January 2025
Institute of Human Virology, Department of Pathogen Biology and Biosecurity, and Key Laboratory of Tropical Disease Control of Ministry of Education, Zhongshan School of Medicine, Sun Yat-Sen University, Guangzhou, 510080, China.
Invasive alien species such as freshwater snails have significantly affected the food, environment, and the health of humans and animals, which have unfortunately received insufficient attention. To facilitate the study of viromes in snail species, we compared the enrichment effect of cesium chloride (CsCl) and sucrose density gradient ultracentrifugations in the recovery of diverse viruses in Pomacea canaliculata and Achatina fulica. First, we showed that CsCl-based ultracentrifugation enriched more virus contigs and reduced the nucleic acid background of the Pomacea canaliculata and was thus beneficial for virus recovery.
View Article and Find Full Text PDFEnviron Sci Pollut Res Int
January 2025
Laboratory of Ecotoxicology, Department of Botany, Institute of Science, Banaras Hindu University, Varanasi, 221005, India.
This research investigates the interactive effects of elevated ozone (eO) and carbon dioxide (eCO) on stomatal morphology and leaf anatomical characteristics in two wheat cultivars with varying O sensitivities. Elevated O increased stomatal density and conductance, causing oxidative stress and cellular damage, particularly in the O-sensitive cultivar PBW-550 (PW), compared to HUW-55 (HW). Conversely, eCO reduced stomatal density and pore size, mitigating O-induced damage by limiting O influx.
View Article and Find Full Text PDFNeurochem Res
January 2025
Department of Biochemistry and Molecular Biology, Federal University of Santa Maria (UFSM), Santa Maria, RS, Brazil.
Purinergic signaling plays a major role in aging and neurodegenerative diseases, which are associated with memory decline. Blackcurrant (BC), an anthocyanin-rich berry, is renowned for its antioxidant and neuroprotective activities. However, evidence on the effects of BC on purinergic signaling is lacking.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Gerontology, The First Affiliated Hospital of Nanjing Medical University, 300 Guangzhou Road, Gulou District, Nanjing, Jiangsu Province, People's Republic of China.
Patients with Type 2 diabetes mellitus(T2DM) typically have an average or higher bone mineral density (BMD) but are at a significantly higher risk of fracture than patients without diabetes. Trabecular bone score (TBS) is a textural index derived from pixel gray-level variations in lumbar spine DXA image, which has been introduced as an indirect measure of bone quality. This study aimed to discuss the trends and annual rates of change in BMD and TBS with age in Chinese men with T2DM and men without diabetes mellitus.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Tianjin University, School of Chemical Engineering and Technology, Yaguan Road #135, Jinnan District, Tianjin 300354, P. R. China, CHINA.
In this study, we developed new chiral hybrid perovskites, (R/S-MBA)(GA)PbI4, by incorporating achiral guanidinium (GA+) and chiral R/S-methylbenzylammonium (R/S-MBA+) into the perovskite framework. The resulting materials possess a distinctive structural configuration, positioned between 1D and 2D perovskites, which we describe as 1.5D.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!