A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley +1 more source
Temperature- and Pressure-Induced Ligand Anisotropy Drives Structural Reorganization of Dendronized Gold Nanoparticle Monolayers. [PDF]
Sato R, Reed J, Schneck E, Kanie K.
europepmc +1 more source
Study on the Reaction Mechanism of RuOx and Its Enhanced Hydrogen Evolution Reaction Activity
In situ Raman spectroscopy and DFT calculations reveal that, prior to the onset of HER, the surface of RuOx undergoes reversible reduction and structural reconstruction. The resulting Ru(II)O/Ru(IV)O2 configuration is identified as the true catalytically active species.
Liquan Zhang +9 more
wiley +1 more source
DNA origami-engineered gold nanoparticle multimers for ultrasensitive, label-free SERS detection of small molecules and biomolecules. [PDF]
Wang Y, Cai Y, Jin H, Jin S.
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An ultrasound‐activatable piezoelectric hydrogel reprograms chondrocyte mitochondrial epigenetics via the mTOR/GATD3A axis, clearing damaged mitochondria and alleviating osteoarthritis progression in both mouse models and human cartilage explants. ABSTRACT The avascular nature of cartilage hinders drug delivery for osteoarthritis (OA) therapy.
Hui Zheng +9 more
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Development of a Gold Nanoparticle-Based Amplification-Free Nanobiosensor for Rapid DNA Detection Supported by Machine Learning. [PDF]
Aslan Y +3 more
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Nanomaterials offer dual applications in allergy management. For diagnosis, nanomaterials enhance analytical sensitivity and improve detection in specific IgE and functional assays such as the basophil activation test (BAT). For allergen‐specific immunotherapy, nanomaterials enable allergen masking and controlled release, and effectively modulate the ...
Madiha Habib +8 more
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Multi-technique characterization of gold nanoparticle-based DNA biosensor with smartphone-enabled photometry for accelerated detection of Campylobacter jejuni. [PDF]
Franco AJ +7 more
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Conjugated poly(imide dioxime)‐based microspheres establish a radiometal coordination‐driven conformational interlocked network with ultra‐high radiostability. This platform enables low‐temperature, multi‐radionuclide labeling for SPECT/PET/MRI imaging and radionuclide therapy. Mechanistic insights from EXAFS and DFT reveal enhanced stability, while in
Xiao Xu +10 more
wiley +1 more source
Gold nanoparticle based fluorescent aptasensors: A chemical and biological detection perspective. [PDF]
Hashemi Z +3 more
europepmc +1 more source

