Acidity constants and redox potentials of uranyl ions in hydrothermal solutions

Acknowledgements We thank Matthias Krack for supplying us with the pseudopotential and basis sets for U. We acknowledge the National Science Foundation of China (No. 41222015, 41273074, 41572027 and 21373166), Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), the Foundation for the Author of National Excellent Doctoral Dissertation of PR China (No. 201228), Newton International Fellowship Program and the financial support from the State Key Laboratory at Nanjing University. We are grateful to the High Performance Computing Center of Nanjing University for allowing us to use the IBM Blade cluster system. Open access via RSC Gold 4 Gold.Peer reviewedPublisher PD

Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics

Acknowledgements We acknowledge the National Science Foundation of China (No. 41222015, 41273074, 41572027 and 21373166), Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), the Foundation for the Author of National Excellent Doctoral Dissertation of P. R. China (No. 201228), Newton International Fellowship Program and the financial support from the State Key Laboratory at Nanjing University. We are grateful to the High Performance Computing Center of Nanjing University for allowing us to use the IBM Blade cluster system. Open access via RSC Gold for GoldPeer reviewedPublisher PD

Acidity of edge surface sites of montmorillonite and kaolinite

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Morganella morganii, a non-negligent opportunistic pathogen

AbstractMorganella morganii belongs to the tribe Proteeae of the Enterobacteriaceae family. This species is considered as an unusual opportunistic pathogen that mainly causes post-operative wound and urinary tract infections. However, certain clinical M. morganii isolates present resistance to multiple antibiotics by carrying various resistant genes (such as blaNDM-1, and qnrD1), thereby posing a serious challenge for clinical infection control. Moreover, virulence evolution makes M. morganii an important pathogen. Accumulated data have demonstrated that M. morganii can cause various infections, such as sepsis, abscess, purple urine bag syndrome, chorioamnionitis, and cellulitis. This bacterium often results in a high mortality rate in patients with some infections. M. morganii is considered as a non-negligent opportunistic pathogen because of the increased levels of resistance and virulence. In this review, we summarized the epidemiology of M. morganii, particularly on its resistance profile and resistant genes, as well as the disease spectrum and risk factors for its infection

The Limits of ChatGPT in Extracting Aspect-Category-Opinion-Sentiment Quadruples: A Comparative Analysis

Recently, ChatGPT has attracted great attention from both industry and academia due to its surprising abilities in natural language understanding and generation. We are particularly curious about whether it can achieve promising performance on one of the most complex tasks in aspect-based sentiment analysis, i.e., extracting aspect-category-opinion-sentiment quadruples from texts. To this end, in this paper we develop a specialized prompt template that enables ChatGPT to effectively tackle this complex quadruple extraction task. Further, we propose a selection method on few-shot examples to fully exploit the in-context learning ability of ChatGPT and uplift its effectiveness on this complex task. Finally, we provide a comparative evaluation on ChatGPT against existing state-of-the-art quadruple extraction models based on four public datasets and highlight some important findings regarding the capability boundaries of ChatGPT in the quadruple extraction

Technical note time-variable gravity field from the combination of hlsst and slr

The Earth’s time-variable gravity field is of great significance to study mass change within the Earth’s system. Since 2002, the NASA-DLR Gravity Recovery and Climate Experiment (GRACE) and its successor GRACE follow-on mission provide observations of monthly changes in the Earth gravity field with unprecedented accuracy and resolution by employing low-low satellite-to-satellite tracking (LLSST) measurements. In addition to LLSST, monthly gravity field models can be acquired from satellite laser ranging (SLR) and high-low satellite-to-satellite tracking (HLSST). The monthly gravity field solutions HLSST+SLR were derived by combining HLSST observations of low earth orbiting (LEO) satellites with SLR observations of geodetic satellites. Bandpass filtering was applied to the harmonic coefficients of HLSST+SLR solutions to reduce noise. In this study, we analyzed the performance of the monthly HLSST+SLR solutions in the spectral and spatial domains. The results show that: (1) the accuracies of HLSST+SLR solutions are comparable to those from GRACE for coefficients below degree 10, and significantly improved compared to those of SLR-only and HLSST-only solutions; (2) the effective spatial resolution could reach 1000 km, corresponding to the spherical harmonic coefficient degree 20, which is higher than that of the HLSST-only solutions. Compared with the GRACE solutions, the global mass redistribution features and magnitudes can be well identified from HLSST+SLR solutions at the spatial resolution of 1000 km, although with much noise. In the applications of regional mass recovery, the seasonal variations over the Amazon Basin and the long-term trend over Greenland derived from HLSST+SLR solutions truncated to degree 20 agree well with those from GRACE solutions without truncation, and the RMS of mass variations is 282 Gt over the Amazon Basin and 192 Gt in Greenland. We conclude that HLSST+SLR can be an alternative option to estimate temporal changes in the Earth gravity field, although with far less spatial resolution and lower accuracy than that offered by GRACE. This approach can monitor the large-scale mass transport during the data gaps between the GRACE and the GRACE follow-on missions. © 2021 by the authors. Licensee MDPI, Basel, Switzerland