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On topological characterizations and computational analysis of benzenoid networks for drug discovery and development.
J Mol Graph Model
January 2025
Department of Mathematics & Actuarial Science, B. S. Abdur Rahman Crescent Institute of Science and Technology, Chennai, Tamil Nadu, 600048, India. Electronic address:
Topological indices are numerical invariants that provide key insights into the structural properties of molecular graphs and are crucial in predicting physio-chemical and biological activities. This paper applies established computational methodologies for analyzing benzenoid networks and their application to polycyclic aromatic hydrocarbons (PAHs) through degree-based topological indices computed via M-polynomial and NM-polynomial approaches. By examining tessellations, including linear chain, hexagonal, rhomboidal, and triangular configurations alongside their line graphs, this work highlights the influence of molecular topology on biological activity.
View Article and Find Full Text PDFHarnessing Hole Sites in 2D Monolayer C for Metal Cluster Anchoring.
J Phys Chem Lett
January 2025
MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, P. R. China.
Synthesis of 2D quasi-hexagonal phase C (qHP C) has opened avenues for its application as a novel catalytic support. This study investigates the structure, stability, and anisotropic properties of Cu clusters anchored on the qHP C surface through density functional theory calculations. Our findings reveal that the Cu cluster preferentially occupies the intrinsic holes of the qHP C via one of its tetrahedral faces, resulting in enhanced stability and conductivity, with a significantly reduced band gap of 0.
View Article and Find Full Text PDFRich Phase Behaviors of One-Dimensional Interfacial Water via Tuning Interfacial Water-Solid Interaction.
J Phys Chem Lett
January 2025
Department of Materials Science & Engineering, City University of Hong Kong, Kowloon, Hong Kong.
Despite numerous studies of water structures at the two-dimensional water-solid interfaces, much less is known about the phase behaviors of water at the one-dimensional (1D) liquid-solid interface. In this work, the 1D interfacial water phase behavior on the outer surface of carbon nanotube-like (CNT-like) models is studied by tuning the Lennard-Jones potential parameter ε of the surface atoms at various temperatures. Extensive molecular dynamics simulations show that ice nanotubes (INTs) can be spontaneously formed on CNT-like model surfaces without nanoconfinement.
View Article and Find Full Text PDFThe BeP monolayer exhibits ultra-high and highly anisotropic carrier mobility and 29.3% photovoltaic efficiency.
Nanoscale
January 2025
Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China.
Two-dimensional materials with a combination of a moderate bandgap, highly anisotropic carrier mobility, and a planar structure are highly desirable for nanoelectronic devices. This study predicts a planar BeP monolayer with hexagonal symmetry that meets the aforementioned desirable criteria using the CALYPSO method and first-principles calculations. Calculations of electronic properties demonstrate that the hexagonal BeP monolayer is an intrinsic semiconductor with a direct band gap of approximately 0.
View Article and Find Full Text PDFA Tribo/Piezoelectric Nanogenerator Based on Bio-MOFs for Energy Harvesting and Antibacterial Wearable Device.
Adv Mater
January 2025
College of Chemical and Biological Engineering, Zhejiang University, Hangzhou, 310027, China.
New types of metal-organic framework (MOF) materials have great potential in solving the current global dilemma on energy, environment, and medical care. Herein, based on two kinds of biomolecule-MOFs (Bio-MOFs) with favorable biocompatibility and degradation-reconstruction characteristics, we have established a self-powered muti-functional device to achieve an efficient and broad-spectrum environmental energy collection and biomedical applications. Combining Zn(II) and carnosine-based Zn-Car_MOF possessing a high piezoelectric response (d = 11.
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