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Stacking interactions are of significant importance in the fields of chemistry, biology, and material optoelectronics because they determine the efficiency of charge transfer between molecules and their quantum states. Previous studies have proven that when two monomers are π-stacked in series to form a dimer, the electrical conductance of the dimer is significantly lower than that of the monomer. Here, we present a strong opposite case that when two anthanthrene monomers are π-stacked to form a dimer in a scanning tunneling microscopic break junction, the conductance increases by as much as 25 in comparison with a monomer, which originates from a room-temperature quantum interference. Remarkably, both theory and experiment consistently reveal that this effect can be reversed by changing the connectivity of external electrodes to the monomer core. These results demonstrate that synthetic control of connectivity to molecular cores can be combined with stacking interactions between their π systems to modify and optimize charge transfer between molecules, opening up a wide variety of potential applications ranging from organic optoelectronics and photovoltaics to nanoelectronics and single-molecule electronics.
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http://dx.doi.org/10.1021/jacs.2c05909 | DOI Listing |
ACS Appl Mater Interfaces
September 2025
Affiliated Hospital of Shandong Second Medical University, Shandong Second Medical University, Weifang, Shandong 261053, P.R. China.
Decades of antibiotic misuse have spurred an antimicrobial resistance crisis, creating an urgent demand for alternative treatment options. Although phototherapy has therapeutic potential, the efficacy of the most advanced photosensitizers (PS) is essentially limited by aggregation-induced quenching, which significantly reduces their therapeutic effect. To address these challenges, we developed a cationic metallocovalent organic framework (CRuP-COF) via a solvent-mediated dual-reaction synthesis strategy.
View Article and Find Full Text PDFInt J Biol Macromol
September 2025
Department of Computational Biology, Indraprastha Institute of Information Technology Delhi (IIIT-Delhi), Okhla Phase III, New Delhi, 110020, India; Infosys Centre for Artificial Intelligence, Indraprastha Institute of Information Technology Delhi (IIIT-Delhi), Okhla Phase III, New Delhi, 110020, In
Understanding the structural and functional diversity of toxin proteins is critical for elucidating macromolecular behavior, mechanistic variability, and structure-driven bioactivity. Traditional approaches have primarily focused on binary toxicity prediction, offering limited resolution into distinct modes of action of toxins. Here, we present MultiTox, an ensemble stacking framework for the classification of toxin proteins based on their molecular mode of action: neurotoxins, cytotoxins, hemotoxins, and enterotoxins.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
School of Chemistry and Chemical Engineering, Key Laboratory of Theoretical Organic Chemistry and Function Molecule of Ministry of Education, Hunan University of Science and Technology, Xiangtan, 411201, P. R. China.
Additive assisted strategies play a crucial role in optimizing the morphology and improving the performance of organic solar cells (OSCs), yet the molecular-level mechanisms remain unclear. Here, we employ molecular dynamics (AIMD) and density functional theory (DFT) to elucidate the influence of typical additives of 1,8-diiodooctane (DIO) and 3,5-dichlorobromobenzene (DCBB) on molecular packing, electronic structures, and charge transport. It can be observed that both additives can enhance the stacking properties of the donor and acceptor materials, yet they have different effects on the local electrostatic environment.
View Article and Find Full Text PDFJ Chem Phys
September 2025
August Chełkowski Institute of Physics, University of Silesia in Katowice, 75 Pułku Piechoty 1, 41-500 Chorzów, Poland.
In this paper, we investigated the thermal, dynamical, and structural properties, as well as association patterns, in 3-phenyl-1-propanol (3P1Pol) and 3-phenyl-1-propanal (3P1Pal), with special attention paid to the latter compound. Both systems turned out to be good glass formers, differing by 17 K in the glass transition temperature, which indicated a strong change in the self-assembly pattern. This supposition was further confirmed by the analysis of dielectric spectra, where, apart from the α-relaxation, also a unique Debye (D)-mode, being a fingerprint of the self-association, characterized by different dynamical properties (dielectric strength, timescale separation from the α-process), was detected in both samples.
View Article and Find Full Text PDFJ Am Chem Soc
September 2025
Center for Nanochemistry, Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Incorporating atomically thin two-dimensional (2D) materials with optical fibers expands their potential for optoelectronic applications. Recent advancements in chemical vapor deposition have enabled the batch production of these hybrid fibers, paving the way for practical implementation. However, their functionality remains constrained by the integration of a single 2D material, restricting their versatile performance.
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