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Octaethyl vs Tetrabenzo Functionalized Ru Porphyrins on Ag(111): Molecular Conformation, Self-Assembly and Electronic Structure.
J Phys Chem C Nanomater Interfaces
January 2025
Technical University of Munich, TUM School of Natural Sciences, Physics Department E20, Garching 85748, Germany.
Metalloporphyrins on interfaces offer a rich playground for functional materials and hence have been subjected to intense scrutiny over the past decades. As the same porphyrin macrocycle on the same surface may exhibit vastly different physicochemical properties depending on the metal center and its substituents, it is vital to have a thorough structural and chemical characterization of such systems. Here, we explore the distinctions arising from coverage and macrocycle substituents on the closely related ruthenium octaethyl porphyrin and ruthenium tetrabenzo porphyrin on Ag(111).
View Article and Find Full Text PDFCalcium-binding site in AA10 LPMO from suggests modulating effects during environmental survival and infection.
QRB Discov
December 2024
Department of Chemistry, University of Oslo, NO-0315 Oslo, Norway.
Despite major efforts toward its eradication, cholera remains a major health threat and economic burden in many low- and middle-income countries. Between outbreaks, the bacterium responsible for the disease, , survives in aquatic environmental reservoirs, where it commonly forms biofilms, for example, on zooplankton. -acetyl glucosamine-binding protein A (GbpA) is an adhesin that binds to the chitinaceous surface of zooplankton and breaks its dense crystalline packing thanks to its lytic polysaccharide monooxygenase (LPMO) activity, which provides with nutrients.
View Article and Find Full Text PDFA Graph Neural Network-Based Approach to XANES Data Analysis.
J Phys Chem A
January 2025
Institute of high energy physics, Chinese academy of sciences, Beijing 100049, China.
The determination of three-dimensional structures (3D structures) is crucial for understanding the correlation between the structural attributes of materials and their functional performance. X-ray absorption near edge structure (XANES) is an indispensable tool to characterize the atomic-scale local 3D structure of the system. Here, we present an approach to simulate XANES based on a customized 3D graph neural network (3DGNN) model, XAS3Dabs, which takes directly the 3D structure of the system as input, and the inherent relation between the fine structure of spectrum and local geometry is considered during the model construction.
View Article and Find Full Text PDFVibronic Coupling and Multiple Electronic States Effect in ABS and ECD Spectra: Three [7]Helicene Derivatives.
J Phys Chem A
January 2025
Department of Physics, Yantai University, Yantai 264005, China.
Vibronic coupling and multiple electronic states effect play a pivotal role in the molecular spectroscopy of large systems. Herein, we present a detailed theoretical study on the absorption (ABS) and electronic circular dichroism (ECD) spectra of three [7]helicene derivatives in chloroform, with a particular emphasis on the significance of vibronic coupling and the multiple electronic states effect in spectral simulations. The vertical gradient (VG) and vertical Hessian (VH) models, incorporating the Franck-Condon (FC) effect and Herzberg-Teller (HT) contribution, are considered in the vibronic calculations.
View Article and Find Full Text PDFMoisture-Electric Generators Working in Subzero Environments Based on Laser-Engraved Hygroscopic Hydrogel Arrays.
ACS Nano
January 2025
State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, People's Republic of China.
Moisture-electric generators (MEGs) generate power by adsorbing water from the air. However, their performance at low temperatures is hindered due to icing. In the present work, MEG arrays are developed by laser engraving techniques and a modulated low-temperature hydrogel as the absorbent material.
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