Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
The dynamics of the hydrogen abstraction reaction between methane and hydroxyl radical is investigated using an initial state selected time-dependent wave packet method within a six-dimensional model. The ab initio calibrated global potential energy surface of Espinosa-García and Corchado was used. Integral cross sections from several low-lying rotational states of both reactants have been obtained using the centrifugal sudden and J-shifting approximations. On the empirical potential energy surface, the rotational excitation of methane has little effect on the reaction cross section, but excited rotational states of OH inhibit the reactivity slightly. These results are rationalized with the newly proposed sudden vector projection model.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4866426 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Biodegradable Silicon-Based Electromagnetic Energy Harvester toward Wireless Power Supply.
ACS Appl Mater Interfaces
September 2025
School of Integrated Circuits, Shandong University, Jinan 250100, P. R. China.
Transient electronics that can degrade after fulfilling their designed functionalities offer transformative potentials in biomedical implants (eliminating secondary surgeries), ecofriendly consumer electronics (reducing e-waste), and secure systems. However, the development of reliable transient energy supplies remains a critical challenge, thus limiting their widespread implementation. Among various solutions, wireless power supplies via near-field inductive coupling stand out as particularly promising candidates.
View Article and Find Full Text PDFWater Adsorption in Metal-Organic Frameworks: Characteristics, Mechanisms, and Structure-Property Relationships.
J Am Chem Soc
September 2025
Department of Chemical Engineering, National Taiwan University, Taipei 106319, Taiwan.
To address the increasingly limited water availability, using metal-organic frameworks (MOFs) to capture atmospheric water vapor as usable resources has emerged as a promising strategy. The adsorption characteristics of MOFs as well as their step pressure (i.e.
View Article and Find Full Text PDFThe role and mechanism of abnormal lipid metabolism in colorectal cancer.
Sci Prog
September 2025
Shenzhen University Sixth Affiliated Hospital, Shenzhen Nanshan People's Hospital, Shenzhen, China.
Colorectal cancer ranks among the most prevalent and lethal malignant tumors globally. Historically, the incidence of colorectal cancer in China has been lower than that in developed European and American countries; however, recent trends indicate a rising incidence due to changes in dietary patterns and lifestyle. Lipids serve critical roles in human physiology, such as energy provision, cell membrane formation, signaling molecule function, and hormone synthesis.
View Article and Find Full Text PDFProlonging All-Optical Molecular Electron Spin Coherence in the Tissue Transparency Window.
J Am Chem Soc
September 2025
Division of Chemistry and Chemical Engineering, Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, United States.
Coherent electron spin states within paramagnetic molecules hold significant potential for microscopic quantum sensing. However, all-optical coherence measurements amenable to high spatial and temporal resolution under ambient conditions remain a significant challenge. Here we conduct room-temperature, picosecond time-resolved Faraday ellipticity/rotation (TRFE/R) measurements of the electron spin decoherence time in [IrBr].
View Article and Find Full Text PDFDesign and synthesis of novel indolinone Aurora B kinase inhibitors based on fragment-based drug discovery (FBDD).
Mol Divers
September 2025
State Key Laboratory Basis of Xinjiang Indigenous Medicinal Plants Resource Utilization, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Urumqi, 830011, Xinjiang, China.
Aurora kinases are a group of serine/threonine kinases essential for cell mitosis, comprising Aurora A, B, and C. However, the Aurora B is overexpressed in multiple tumors and the aurone has been proved to exhibit potent inhibitory activity against Aurora B kinase by our group. The indolinone was considered as an aurone scaffold hopping analog, and the indolinone-based Aurora B inhibitor library (3577 molecules) was constructed by FBDD strategy.
View Article and Find Full Text PDF