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Reliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals.
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFStochastic simulation of soil moisture dynamics in farmland in the eastern region of the Songnen Plain.
PLoS One
January 2025
School of Hydraulic and Electric Power, Heilongjiang University, Harbin, Heilongjiang, China.
Soil moisture is the core of the hydrological cycle in agroecosystems, and most of the studies on soil moisture dynamics modeling adopt deterministic research methods, which are not well suited to study the hydrological processes in agricultural fields under changing conditions. Therefore, the present study adopts a stochastic approach to reveal the distribution characteristics of soil moisture in agroecosystems under the effects of soil, climate, vegetation, and other influencing factors. Using soil moisture and precipitation data and based on a stochastic model of soil moisture dynamics, the point-scale soil moisture dynamic characteristics and soil moisture probability density function of farmland systems in the Songnen Plain region were investigated.
View Article and Find Full Text PDFThe first complete hand-rearing of two neonatal finless porpoises.
PLoS One
January 2025
Laboratory of Veterinary Biochemistry, School of Veterinary Medicine, Rakuno Gakuen University, Ebetsu, Hokkaido, Japan.
Hand-rearing of marine mammals is an essential technique for the husbandry of orphans in captivity or the wild, especially endangered cetacean species. The purpose of the present study was to establish a method for successful hand-rearing and evaluate the nutritional state of neonatal finless porpoises. Two neonate finless porpoises maternally neglected at 5 days of age (Day 5) (neonate A, animal A) and Day 4 (neonate B, animal B) were hand reared.
View Article and Find Full Text PDFPotential Azo-8-hydroxyquinoline derivatives as multi-target lead candidates for Alzheimer's disease: An in-depth in silico study of monoamine oxidase and cholinesterase inhibitors.
PLoS One
January 2025
Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Casablanca, Morocco.
Cognitive dysfunction in Alzheimer's disease results from a complex interplay of various pathological processes, including the dysregulation of key enzymes such as acetylcholinesterase (AChE), butyrylcholinesterase (BuChE), and monoamine oxidase B (MAO-B). This study proposes and designs a series of novel molecules derived from 8-hydroxyquinoline (Azo-8HQ) as potential multi-target lead candidates for treating AD. An exhaustive in silico analysis was conducted, encompassing docking studies, ADMET analysis, density functional theory (DFT) studies, molecular dynamics simulations, and subsequent MM-GBSA calculations to examine the pharmacological potential of these molecules with the specific targets of interest.
View Article and Find Full Text PDFNon-linear relationship between built environment and non-motorized travel efficiency under the traffic micro-circulation model.
PLoS One
January 2025
School of Architecture and Urban Planning, Lanzhou Jiaotong University, Gansu, Lanzhou, China.
The built environment is an important determinant of travel demand and mode choice. Studying the relationship between the built environment and transportation usage can support and assist traffic policy interventions. Previous studies often assumed that this relationship is linear; however, the impact of the built environment on non-motorized travel efficiency may be more complex than the typically modeled linear relationships.
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