We present an efficient implementation of the perfect pairing and imperfect pairing coupled-cluster methods, as well as their nuclear gradients, using the resolution of the identity approximation to calculate two-electron integrals. The perfect pairing and imperfect pairing equations may be solved rapidly, making integral evaluation the bottleneck step. The method's efficiency is demonstrated for a series of linear alkanes, for which we show significant speed-ups (of approximately a factor of 10) with negligible error. We also apply the imperfect pairing method to a model of a recently synthesized stable singlet biradicaloid based on a planar Ge-N-Ge-N ring, confirming its biradical character, which appears to be remarkably high.
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Nanotechnology
January 2025
Department of Physics, Xiamen University, xiamen, Xiamen, 361005, CHINA.
We reported a novel strategy by the combination of two-step annealing treatment and ionic-liquid gating technology for effectively regulating the properties of g-C3N4, especially largely reducing the recombination rate of the electron-hole pairs, with evidenced by the remarkable reduction of photoluminescence (PL) intensity. Firstly, graphitic carbon nitrides with typical layered structure were obtained by annealing melamine with temperature above 500°C. Further annealing at 600°C with much longer time (from 2 hours to 12 hours) were found to effectively reduce the imperfections or defects, and thus the PL intensity (49% reduction).
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December 2024
Laboratory of Advanced Theranostic Materials and Technology, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, China.
Targeted therapy has emerged as a transformative breakthrough in modern medicine. Oligonucleotide drugs, such as antisense oligonucleotides (ASOs) and small interfering RNAs (siRNAs), have made significant advancements in targeted therapy. Other oligonucleotide-based therapeutics like clustered regularly interspaced short palindromic repeat (CRISPR)/CRISPR-associated protein (Cas) systems are also leading a revolution in targeted gene therapy.
View Article and Find Full Text PDFPhys Rev Lett
November 2024
Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot 7610001, Israel.
The Kitaev honeycomb model supports gapless and gapped quantum spin liquid phases. Its exact solvability relies on extensively many locally conserved quantities. Any real-world manifestation of these phases would include imperfections in the form of disorder and interactions that break integrability.
View Article and Find Full Text PDFNucleic Acids Res
December 2024
Expression Génétique Microbienne, UMR8261 CNRS, Université Paris Cité, Institut de Biologie Physico-Chimique, 75005 Paris, France.
Small RNAs (sRNAs) controlling gene expression by imperfect base-pairing with mRNA(s) are widespread in bacteria. They regulate multiple genes, including genes involved in iron homeostasis, through a wide variety of mechanisms. We previously showed that OmrA and OmrB sRNAs repress the synthesis of the Escherichia coli FepA receptor for iron-enterobactin complexes.
View Article and Find Full Text PDFWe design and fabricate shallow-etched periodically poled lithium niobate waveguides to realize highly efficient broadband spontaneous parametric down-conversion (SPDC) on nanophotonic chips. The shallow-etched waveguide can tolerate the non-uniformities of waveguide width induced by fabrication imperfections, enabling the generation of photon pairs with high count rate and bandwidth. We demonstrate photon-pair generation with a high brightness of 11.
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