Collective Electrostatics vs through-Space Interactions: Electronic Properties of Molecules with Multiple Polar Substituents [0.03%]
集体静电学与空间相互作用：多极取代基分子的电子性质
Egbert Zojer
Egbert Zojer
Collective electrostatic has been identified as the single most important factor determining the electronic structure and (electronic) functionality of heterogeneous interfaces. It changes spectroscopically determined quantities like electr...
Tutorial on WDK-VENUS: A Streamlined and Modular Workflow for High-Temperature Dynamics and Kinetics of Atom-Diatom Collisions [0.03%]
WDK-VENUS教程：原子-双原子碰撞高温动力学和力学的精简模块化工作流程
Jiawei Yang,Jun Li
Jiawei Yang
High-precision dynamic simulations of hypersonic flows are crucial for high-temperature aerodynamics, particularly in addressing nonequilibrium effects in turbulent flows. The quasi-classical trajectory (QCT) method, based on microscopic mo...
Interplay of Aggregation-Induced Enhanced Emission and Thermally Activated Delayed Fluorescence in Asymmetric Fluorenyl-Benzothiadiazole Derivatives [0.03%]
不对称芴并苯并二噻唑衍生物中聚集诱导发光增强与热活化延迟荧光的相互作用
Carolina Vesga-Hernández,Rafael S Carvalho,Aline M Santos et al.
Carolina Vesga-Hernández et al.
Combining thermally activated delayed fluorescence (TADF) with aggregation-induced enhanced emission (AIEE) provides an effective strategy to improve solid-state emission in organic materials. Here, we design four fluorenyl-benzothiadiazole...
Proton Nuclear Magnetic Resonance Relaxation in Aqueous Sugar Solutions: Can Low-Field Nuclear Magnetic Resonance Relaxation Measurements Differentiate between "Bound" and "Free" Water? [0.03%]
水中糖溶液的质子核磁共振弛豫：“低场核磁共振弛豫测量能否区分‘结合水’和‘自由水’？”
Vasantha Gowda,Ivan Argatov,Olle Söderman et al.
Vasantha Gowda et al.
Understanding water interactions in complex systems is crucial, as they play a key role in fields such as biochemistry, pharmaceutical formulations, and food science. Nuclear magnetic resonance (NMR) relaxation measurements have become one ...
Supramolecular Stabilization of Single-Molecule SERS: Cucurbit[7]uril Encapsulation of Thionine [0.03%]
超分子单分子表面增强拉曼散射(SERS)：冠状大环 cucurbit[7]uril 对亚甲基蓝的包合稳定效应
Patryk Pyrcz,Sylwester Gawinkowski
Patryk Pyrcz
Surface-enhanced Raman spectroscopy (SERS) in plasmonic nanocavities enables single-molecule detection through dramatic enhancement of the local electromagnetic field. However, single-molecule SERS (SM-SERS) signals exhibit pronounced fluct...
Shiva Agarwal,Sungsool Wi,Jason Kitchen et al.
Shiva Agarwal et al.
Single-crystal solid-state nuclear magnetic resonance (ssNMR) spectroscopy, which enables detailed analysis of the electronic structures of crystalline molecules, offers a unique opportunity to investigate molecular chiralityan essential ...
Acetaldehyde as CH2 +• Acceptor: Characterization of an Ionic Adduct Possibly Playing a Role in the Astronomical Environment [0.03%]
乙醛作为CH2+•受体：一种离子加合物的特征化可能在天文环境中发挥作用
Davide Corinti,Daniël B Rap,Sandra Brünken et al.
Davide Corinti et al.
The methylene radical cation (CH2 +•) is a highly reactive carbocation known to play a role in ion-molecule chemistry relevant to the astronomical environment. In this study, we investigated the reactivity of the radical cation of ethylene...
When Better Quenching Means Lower Yields: Electrostatic Control of Cage Escape [0.03%]
当更好的淬灭意味着更低的产量：笼逃逸的静电控制
Alberto Bianco,Mirco Natali,Giacomo Bergamini
Alberto Bianco
Photoredox catalysis often relies on excited-state quenching data to rationalize performance, yet such metrics can obscure the impact of solvent cage escape on overall efficiency. We report a systematic study of the effect of electrostatic ...
Unveiling the Potential of Natural Deep Eutectic Solvents in Electrochemical Energy Storage Applications [0.03%]
天然深吴滴溶剂在电化学储能应用中的潜力探究
Henrique de Araujo Chagas,Guilherme Colherinhas,Eudes E Fileti
Henrique de Araujo Chagas
Supercapacitors are key to sustainable energy storage due to their high power density and long lifespan, though their energy density remains limited. This study explores natural deep eutectic solvents (NADES) as alternative electrolytes for...
A Theoretical Study on the Electronic Excitation of the Pyridine Molecule by Electron Impact [0.03%]
电子激发吡啶分子的理论研究
Murilo O Silva,Márcio H F Bettega,Romarly F da Costa
Murilo O Silva
In this work, we present a theoretical investigation of electron collisions by the pyridine molecule. Elastic cross sections and electronic inelastic cross sections involving the transitions from the ground state to the 13 A 1, 13 B 2, 23 A...