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Size Effect on Ultrafast Dynamics of the Photoexcited Be Electron in Be@C (2 = 60, 70, and 80).
J Phys Chem Lett
January 2025
MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, China.
The ultrafast excited-state dynamics of endohedral fullerenes are crucial in their photophysical and photochemical processes when they are employed as photovoltaic devices, photocatalytic devices, and single-molecule devices. In this study, by employing the non-adiabatic molecular dynamics simulations based on the time-dependent Kohn-Sham (TD-KS) method, we theoretically studied the size effect on ultrafast excited-state decay dynamics of the photoexcited Be electron in endohedral fullerenes Be@C (2 = 60, 70, and 80). These excited-state decay dynamics, which involve the charge-transfer process, occur in an ultrafast time scale of about 3 ps.
View Article and Find Full Text PDFIdentifying candidate RNA-seq biomarkers for severity discrimination in chemical injuries: A machine learning and molecular dynamics approach.
Int Immunopharmacol
January 2025
Chemical Injuries Research Center, Systems Biology and Poisonings Institute, Baqiyatallah University of Medical Sciences, Tehran, Iran.
Introduction: Biomarkers play a crucial role across various fields by providing insights into biological responses to interventions. High-throughput gene expression profiling technologies facilitate the discovery of data-driven biomarkers through extensive datasets. This study focuses on identifying biomarkers in gene expression data related to chemical injuries by mustard gas, covering a spectrum from healthy individuals to severe injuries.
View Article and Find Full Text PDFRevealing the catalytic oxidation mechanism of CO on α-FeO surfaces: an thermodynamic study.
Phys Chem Chem Phys
January 2025
Institute of Nanomaterials, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea.
Significant research efforts have been devoted to improving the efficiency of catalytic carbon monoxide (CO) oxidation over α-FeO-based catalysts, but details of the underlying mechanism are still under debate. Here we apply the thermodynamic method (AITM) within the density functional theory framework to investigate the phase diagram of α-FeO(0001) surfaces with various terminations and the catalytic mechanism of CO oxidation on these surfaces. By extending the conventional AITM to consider the charge state of surface defects, we build the phase diagram of α-FeO(0001) surfaces in relation to the Fermi energy as well as the oxygen chemical potential, which makes it possible to explain the influence of point defects on the surface morphology and to predict the existence of the experimentally observed functional sites such as the ferryl group (FeO) and oxygen vacancies.
View Article and Find Full Text PDFMultisite synergistic interaction induced selective adsorption of CB5-TiCT complex for strontium ion: A combined theoretical and experimental study.
J Hazard Mater
January 2025
Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China; School of Nuclear Science and Engineering, and Key Laboratory of Nuclear Power Systems and Equipment/Ministry of Education, Shanghai Jiao Tong University, Shanghai 200240, China. Electronic address:
In this work, we use a well-defined water-soluble macrocyclic molecule cucurbit[5]uril (CB5) to modify 2D TiCT MXene and assemble a novel high-performance adsorbent CB5-TiCT for Sr ion by density functional theory and experimental methods. The structural stabilities of two distinct types of CB5-TiCT (T = F, O and OH) complexes, i.e.
View Article and Find Full Text PDFObservation of O Molecules Inserting into Fe-H Bonds in a Ferrous Metal-Organic Framework.
J Am Chem Soc
January 2025
MOE Key Laboratory of Bioinorganic and Synthetic Chemistry, GBRCE for Functional Molecular Engineering, School of Chemistry, IGCME, Sun Yat-Sen University, Guangzhou 510275, China.
Exploring the interactions between oxygen molecules and metal sites has been a significant topic. Most previous studies concentrated on enzyme-mimicking metal sites interacting with O to form M-OO species, leaving the development of new types of O-activating metal sites and novel adsorption mechanisms largely overlooked. In this study, we reported an Fe(II)-doped metal-organic framework (MOF) [FeZnH(bibtz)] (, Hbibtz = 1,1'-5,5'-bibenzo[][1,2,3]triazole), featuring an unprecedented tetrahedral Fe(II)HN site.
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