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Determining the Recruiting Rate of Spontaneously Blinking Rhodamines by Density Functional Calculations.
J Phys Chem A
January 2025
School of Chemistry and Chemical Engineering, Hainan University, Haikou 570228, China.
A recruiting rate () of 0.1-5 s has been proposed as the criterion for super-resolution spontaneously blinking rhodamines. Accurate prediction of the recruiting rate () of rhodamines is very important for developing spontaneously blinking rhodamines.
View Article and Find Full Text PDFAssembly of 3-(Tetrazol-5-yl)triazole Complexes with Ammonium Perchlorate for High-Performance Energetic Composites.
ACS Appl Mater Interfaces
January 2025
Department of Mechanical Engineering, City University of Hong Kong, 83 Tat Chee Avenue, Hong Kong, SAR, China.
Advanced energetic composites possess promising properties and wide-ranging applications in explosives and propellants. Nonetheless, most metal-based energetic composites present significant challenges due to surface oxidation and low-pressure output. This study introduces a facile method to develop energetic composites Cutztr@AP through the intermolecular assembly of nitrogen-rich energetic coordination polymers and high-energy oxidant ammonium perchlorate (AP).
View Article and Find Full Text PDFSynthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the cocrystal between the Cu(II) complex of salicylic acid and uncoordinated piracetam.
Turk J Chem
October 2024
Supramolecular Compounds Division, Institute of General and Inorganic Chemistry, Uzbekistan Academy of Sciences, Tashkent, Uzbekistan.
The cocrystal (or supramolecular complex) between the Cu(II) complex of salicylic acid and uncoordinated piracetam has been synthesized. Its structure is characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, and X-ray crystallography. Spectroscopic methods confirm the formation of the metal complex, while X-ray crystallography establishes the molecular and crystal structure of the obtained compound.
View Article and Find Full Text PDFHydrogen Bond "Double-Edged Sword Effect" on Organic Room-Temperature Phosphorescence Properties: A Theoretical Perspective.
J Phys Chem A
January 2025
Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Jinan 250014, China.
The strategy of designing efficient room-temperature phosphorescence (RTP) emitters based on hydrogen bond interactions has attracted great attention in recent years. However, the regulation mechanism of the hydrogen bond on the RTP property remains unclear, and corresponding theoretical investigations are highly desired. Herein, the structure-property relationship and the internal mechanism of the hydrogen bond effect in regulating the RTP property are studied through the combination of quantum mechanics and molecular mechanics methods (QM/MM) coupled with the thermal vibration correlation function method.
View Article and Find Full Text PDFDiffusion Generative Models for Designing Efficient Singlet Fission Dimers.
J Phys Chem A
January 2025
Institute of Physical and Theoretical Chemistry, Julius-Maximilians-Universität Würzburg, Emil-Fischer-Str. 42, Würzburg 97074, Germany.
Diffusion generative models, a class of machine learning techniques, have shown remarkable promise in materials science and chemistry by enabling the precise generation of complex molecular structures. In this article, we propose a novel application of diffusion generative models for stabilizing reactive molecular structures identified through quantum mechanical screening. Specifically, we focus on the design challenge presented by singlet fission (SF), a phenomenon crucial for advancing solar cell efficiency beyond theoretical limits.
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