We present a combined experimental and theoretical study on the dissociative ionisation of clusters of pyrene. We measured the experimental appearance energies in the photon energy range 7.2-12.0 eV of the fragments formed from neutral monomer loss for clusters up to the hexamer. The results obtained show a deviation from statistical dissociation. From electronic structure calculations, we suggest that the role of excited states must be considered in the interpretation of experimental results, even in these relatively large systems. Non-statistical effects in the dissociative ionization process of polycyclic aromatic hydrocarbon (PAH) clusters may have an impact on the assessment of mechanisms determining the stability of these clusters in astrophysical environments.
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http://dx.doi.org/10.1039/d2cp05679h | DOI Listing |
Angew Chem Int Ed Engl
January 2025
Chinese Academy of Sciences Dalian Institute of Chemical Physics, State Key Laboratory of Catalysis, 457 Zhongshan Road, 116023, Dalian, CHINA.
The reduction of CO2 to CO provides a promising approach to the production of valuable chemicals through CO2 utilization. However, challenges persist with the rapid deactivation and insufficient activity of catalysts. Herein, we developed a soft-hard dual-template method to synthesize layered MoS2 using inexpensive and scalable templates, enabling facile regulation of sulfur vacancies by controlling the number of layers.
View Article and Find Full Text PDFNat Commun
January 2025
Center for Bioinformatics and Quantitative Biology, Richard and Loan Hill Department of Biomedical Engineering, The University of Illinois Chicago, 851 South Morgan Street, Chicago, IL, 60607, USA.
The bottleneck in enhanced sampling lies in finding collective variables that effectively accelerate protein conformational changes; true reaction coordinates that accurately predict the committor are the well-recognized optimal choice. However, identifying them requires unbiased natural reactive trajectories, which, paradoxically, require effective enhanced sampling. Using the generalized work functional method, we uncover that true reaction coordinates control both conformational changes and energy relaxation, enabling us to compute them from energy relaxation simulations.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
College of Materials Science and Engineering, Fuzhou University, Fuzhou 350108 China. Electronic address:
The development of high-performance electrocatalysts for hydrogen evolution reaction (HER) in different pH conditionsis pivotal in producing green hydrogen, but remains challenging. Herein, we regulate the p-d orbitals hybridization between B and Pt for effective and durable HER at all pH ranges by controlling the inserted B atom. Consequently, the optimized B-doped Pt catalysts with 20 at.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
School of Chemistry and Chemical Engineering, University of South China, Hengyang 421001 China. Electronic address:
Nickel-rich cobalt-free layered oxide cathode with Ni contents no fewer than 90 % has received extensive attention in the field of lithium-ion batteries due to its excellent specific capacity and low cost, but serious capacity degeneration induced by structural deterioration and interfacial instability greatly hamper their further development. Herein, the Sb-modified LiNiMnO materials from the interface to interior have been designed and fabricated to overcome the above issues. On the one hand, the introduction of Sb-ion in interior of grains can generate Sb-O chemical bond with high dissociation energy, which contributes to reinforce the chemical and structural stability.
View Article and Find Full Text PDFPLoS Comput Biol
January 2025
Department of Biomedical Informatics, University of Colorado Anschutz School of Medicine, Aurora, Colorado, United States of America.
While single-cell experiments provide deep cellular resolution within a single sample, some single-cell experiments are inherently more challenging than bulk experiments due to dissociation difficulties, cost, or limited tissue availability. This creates a situation where we have deep cellular profiles of one sample or condition, and bulk profiles across multiple samples and conditions. To bridge this gap, we propose BuDDI (BUlk Deconvolution with Domain Invariance).
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