Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s43390-024-00871-6 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Distance and Orientation Dependence of Triplet-Triplet Energy Transfer Couplings Based on Nonorthogonal Multireference Wave Functions.
J Phys Chem A
January 2025
Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, United States.
Triplet-triplet energy transfer (TEnT) is of particular interest in various photochemical, photobiological, and energy science processes. It involves the exchange of spin and energy of electrons between two molecular fragments. Here, quasi-diabatic self-consistent field solutions were used to obtain the diabatic states involved in TEnT.
View Article and Find Full Text PDFThe marginal wells in low-permeability oil fields are characterized by small storage size, scattered distribution, intermittent production, etc. The construction of large-scale gathering pipelines has large investment. So the current production mode is featured by single well tank oil storage, oil tank truck transportation and manual tank truck scheduling.
View Article and Find Full Text PDFDensity functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100).
J Mol Model
January 2025
State Key Laboratory of Polyolefins and Catalysis, Shanghai, 200062, People's Republic of China.
Context: This study aims to reveal the reaction mechanisms of H and O on the NiO(100) and Ce-doped NiO(100) surfaces using the density functional theory (DFT) combined with the on-site Coulomb correction (DFT + U) method. It was found that H and O react favorably on the reduced surfaces of both materials. However, after the oxygen vacancy is filled, the activation energy for the reaction between H₂ and lattice oxygen increases.
View Article and Find Full Text PDFAmide proton transfer-weighted (APTw) imaging and derived quantitative metrics in evaluating gliomas: Improved performance compared to magnetization transfer ratio asymmetry (MTR).
Acad Radiol
January 2025
Department of Radiology, Tongji Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, China (H.Z., Y.L., Y.L., Y.D., N.S., Y.X., S.Y., Y.F., J.Z., D.L., L.L., W.Z.). Electronic address:
Rationale And Objectives: Isocitrate dehydrogenase (IDH) status, glioma subtypes and tumor proliferation are important for glioma evaluation. We comprehensively compare the diagnostic performance of amide proton transfer-weighted (APTw) MRI and its related metrics in glioma diagnosis, in the context of the latest classification.
Materials And Methods: Totally 110 patients with adult-type diffuse gliomas underwent APTw imaging.
Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals.
J Chem Theory Comput
January 2025
Technische Universitát Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, Berlin D-10623, Germany.
Local hybrid functionals (LHs) use a real-space position-dependent admixture of exact exchange (EXX), governed by a local mixing function (LMF). The systematic construction of LMFs has been hampered over the years by a lack of exact physical constraints on their valence behavior. Here, we exploit a data-driven approach and train a new type of "n-LMF" as a relatively shallow neural network.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!