A universal relationship between scaled size and scaled energy is explored in five-body self-bound quantum systems. The ground-state binding energy and structure properties are obtained by means of the diffusion Monte Carlo method. We use pure estimators to eliminate any residual bias in the estimation of the cluster size. Strengthening the inter-particle interaction, we extend the exploration from the halo region to classical systems. Universal scaled size-scaled energy line, which does not depend on the short-range potential details and binding strength, is found for homogeneous pentamers with interaction potentials decaying at long range predominantly as [Formula: see text]. For mixed pentamers, we discuss under which conditions the universal line can approximately describe the size-energy ratio. Our data is compatible with generalized Tjon lines, which assume a linear dependence between the binding energy of the pentamers and the one of tetramers, when both are divided by the trimer energies.
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http://dx.doi.org/10.1038/s41598-022-13630-2 | DOI Listing |
Phys Chem Chem Phys
January 2025
Center for Advanced Materials Research, Beijing Normal University at Zhuhai, Zhuhai, 519087, China.
Understanding the molecular mechanism of inhibitor binding to prostate-specific membrane antigen (PSMA) is of fundamental importance for designing targeted drugs for prostate cancer. Here we designed a series of PSMA-targeting inhibitors with distinct molecular structures, which were synthesized and characterized using both experimental and computational approaches. Microsecond molecular dynamics simulations revealed the structural and thermodynamic details of PSMA-inhibitor interactions.
View Article and Find Full Text PDFACS Nano
January 2025
MIIT Key Laboratory of Advanced Display Materials and Devices, Jiangsu Province Engineering Research Center of Quantum Dot Display, School of Materials Science and Engineering, Institute of Optoelectronics & Nanomaterials, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, China.
Room temperature (RT) synthesized mixed bromine and chlorine CsPbBrCl perovskite quantum dots (Pe-QDs) offer notable advantages for blue quantum dot light-emitting diodes (QLEDs), such as cost-effective processing and narrow luminescence peaks. However, the efficiency of blue QLEDs using these RT-synthesized QDs has been limited by inferior crystallinity and deep defect presence. In this study, we demonstrate a precise approach to constructing high-quality gradient core-shell (CS) structures of CsPbBrCl QD through anion exchange.
View Article and Find Full Text PDFCells
December 2024
Department of Herbal Pharmacology, College of Korean Medicine, Gachon University, 1342 Seongnamdae-ro, Sujeong-gu, Seongnam-si 13120, Republic of Korea.
The NLRP3 inflammasome, plays a critical role in the pathogenesis of rheumatoid arthritis (RA) by activating inflammatory cytokines such as IL1β and IL18. Targeting NLRP3 has emerged as a promising therapeutic strategy for RA. In this study, a multidisciplinary approach combining machine learning, quantitative structure-activity relationship (QSAR) modeling, structure-activity landscape index (SALI), docking, molecular dynamics (MD), and molecular mechanics Poisson-Boltzmann surface area MM/PBSA assays was employed to identify novel NLRP3 inhibitors.
View Article and Find Full Text PDFNano Lett
January 2025
Key Laboratory of Advanced Structural Materials, Ministry of Education, and School of Materials Science and Engineering, Changchun University of Technology, Changchun 130012, China.
The growing market for sodium-ion batteries has stimulated interest in research on Prussian blue-type cathode materials. Iron hexacyanoferrate (FeHCF) is considered a desirable Prussian blue-type cathode, but the incomplete electrochemical property of its low-spin iron sites hinders its further practical application. In this paper, carboxymethyl cellulose is demonstrated to have an appropriate binding energy through DFT calculations, synthesize Prussian blue in situ, balance Fe and water in FeHCF, and introduce Fe vacancies to activate low-spin Fe sites.
View Article and Find Full Text PDFSmall
January 2025
Fujian Provincial Key Laboratory of Quantum Manipulation and New Energy Materials, College of Physics and Energy, Fujian Normal University, Fuzhou, Fujian, 350117, China.
Single-atom materials provide a platform to precisely regulate the electrochemical redox behavior of electrode materials with atomic level. Here, a multifield-regulated sintering route is reported to rapidly prepare single-atom zinc with a very high loading mass of 24.7 wt.
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