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Engineering a wirelessly self-powered neural scaffold based on primary battery principle to accelerate nerve cell differentiation.
Colloids Surf B Biointerfaces
January 2025
State Key Laboratory of Precision Manufacturing for Extreme Service Performance, College of Mechanical and Electrical Engineering, Central South University, Changsha 410083, China; Jiangxi Province Key Laboratory of Additive Manufacturing of Implantable Medical Device, Jiangxi University of Science and Technology, Nanchang 330013, China. Electronic address:
Electrical stimulation displayed tremendous potential in promoting nerve regeneration. However, the current electrical stimulation therapy required complex traversing wires and external power sources, which significantly limited its practical application. Herein, a self-powered nerve scaffold based on primary battery principle was gradient printed by laser additive manufacturing technique.
View Article and Find Full Text PDFBeyond the Dailey-Townes Model: Chemical Information from the Electric Field Gradient.
J Phys Chem A
January 2025
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS - Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion (). Through the use of relativistic molecular calculations and projection analysis, we decompose the EFG expectation value in terms of atomic reference orbitals. We show how the Dailey-Townes model can be seen as an approximation to our projection analysis.
View Article and Find Full Text PDFVarying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes.
J Phys Chem A
January 2025
University of Göttingen, Institute for Physical Chemistry, Tammannstraße 6, 37077,Göttingen Germany.
Rotational spectroscopy is an excellent tool for structure determination, which can provide additional insights into local electronic structure by investigating the hyperfine pattern due to nuclear quadrupole coupling. Jet-cooled molecules are good experimental benchmark targets for electronic structure calculations, as they are free of environmental effects. We report the rotational spectra of 2-chlorobenzaldehyde, 3-chlorobenzaldehyde, and 4-chlorobenzaldehyde, including a complete experimental description of the nuclear quadrupole coupling constants, which were previously not experimentally determined.
View Article and Find Full Text PDFAb initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy.
J Chem Phys
January 2025
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
Ab initio calculations of electric field gradients (EFGs) in molecular crystals have advanced significantly due to the gauge including projector augmented wave (GIPAW) formalism, which accounts for the infinite periodicity in crystals. However, theoretical accuracies still lag behind experimental ones, making it challenging to distinguish experimentally distinguishable similar structures, a deficiency largely attributed to the limitation of GIPAW codes to generalized gradient approximation (GGA) density functional theory (DFT) functionals. In this study, we investigate whether hybrid DFT functionals can enhance the EFG calculation accuracy and the associated geometry optimization.
View Article and Find Full Text PDFGradient Surface Gallium-Doped Hematite Photoelectrode for Enhanced Photoelectrochemical Water Oxidation.
Nano Lett
January 2025
Institute of Photoelectronic Thin Film Devices and Technology, State Key Laboratory of Photovoltaic Materials and Cells, Tianjin Key Laboratory of Efficient Solar Energy Utilization, Ministry of Education Engineering Research Center of Thin Film Photoelectronic Technology, Nankai University, 300350 Tianjin, China.
Hematite is a promising material for photoelectrochemical (PEC) water oxidation, but its photocurrent is limited by bulk charge recombination and poor oxidation kinetics. In this study, we report a high-performance FeO photoanode achieved through gradient surface gallium doping, utilizing a GaO overlayer on FeOOH precursors via atomic layer deposition (ALD) and co-annealing for Ga diffusion. The Ga-doped layer passivates surface states and modifies the band structure, creating a built-in electric field that enhances the charge separation efficiency.
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