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Intermolecular charge transport plays a vital role in the fields of electronics, as well as biochemical systems. Here, we design supramolecular dimer junctions and investigate the effects of charge state and energy level alignment on charge transport under nanoconfinement. Incoherent tunneling caused by thermally-induced vibrations is enhanced in positively charged systems. The transition between coherent and incoherent tunneling is associated with specific molecular vibration modes. Positively charged systems with smaller torsional barriers and vibrational frequencies result in lower transition temperatures. Multiple thermal effects have a great impact on the conductance in the off-resonant tunneling, while thermally-induced vibron-assisted tunneling contributes more to the transport in the resonant tunneling. These investigations offer a deep mechanism understanding of intermolecular charge transport and facilitate the development of practical functional molecular devices.
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http://dx.doi.org/10.1002/anie.202210939 | DOI Listing |
Proc Natl Acad Sci U S A
September 2025
Department of Materials Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong 999077, China.
Solid-state electrolytes (SSEs) are being extensively researched as replacements for liquid electrolytes in future batteries. Despite significant advancements, there are still challenges in using SSEs, particularly in extreme conditions. This study presents a hydrated metal-organic ionic cocrystal (HMIC) solid-state ion conductor with a solvent-assisted ion transport mechanism suitable for extreme operating conditions.
View Article and Find Full Text PDFElife
September 2025
Department of Chemistry, University of Massachusetts, Amherst, United States.
Voltage-dependence gating of ion channels underlies numerous physiological and pathophysiological processes, and disruption of normal voltage gating is the cause of many channelopathies. Here, long timescale atomistic simulations were performed to directly probe voltage-induced gating transitions of the big potassium (BK) channels, where the voltage sensor domain (VSD) movement has been suggested to be distinct from that of canonical Kv channels but remains poorly understood. Using a Core-MT construct without the gating ring, multiple voltage activation transitions were observed at 750 mV, allowing detailed analysis of the activated state of BK VSD and key mechanistic features.
View Article and Find Full Text PDFLangmuir
September 2025
College of Applied Science and Technology, Hainan University, Haikou 570228, China.
This study systematically investigates the role of nitrogen annealing in enhancing the structural and electrochemical properties of ZnNiO/NF composite anode materials synthesized via hydrothermal methods. By comparing air-annealed and nitrogen-annealed (400 and 600 °C) samples, it is demonstrated that nitrogen annealing at 400 °C induces the densely stacked nanosheet morphology with optimized lattice regularity, which can significantly improve the charge transport kinetics and the interfacial stability. Electrochemical evaluations reveal an outstanding initial discharge capacity of 1873.
View Article and Find Full Text PDFJ Am Chem Soc
September 2025
State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun 130012, China.
Metal-organic frameworks (MOFs) are distinguished by their structural diversity, tunable electronic properties, and exceptional performance in various applications. Notably, the electron-donating ability of ligands significantly enhances the ligand-to-metal charge transfer (LMCT) processes within these frameworks, thereby promoting efficient charge migration. Herein, we developed two electron-rich macrocyclic ligands derived from phenothiazine- and phenoxazine-functionalized calix[3]arenes, alongside their corresponding cobalt-coordinated MOFs.
View Article and Find Full Text PDFNano Lett
September 2025
State Key Laboratory of Materials Low-Carbon Recycling, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, P. R. China.
Two-dimensional (2D) nanofluidic architectures with nanoconfined interlayer channels and excess surface charges have revolutionized membrane-based reverse electrodialysis systems, demonstrating highly efficient osmotic energy collection through strong electrostatic screening of electric double layer (EDL). However, the ion-transport dynamics in 2D nanofluidic anion-selective membranes (2D-NAMs) still remain unexplored. Here, we combine density functional theory and molecular dynamics (MD) simulations to systematically explore ion transport in the 2D-NAMs.
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