Electrochemical CO2 reduction presents a sustainable route to the production of chemicals and fuels. Achieving a narrow product distribution with copper catalysts is challenging and conventional material modifications offer limited…
Many computational methods are used to expand the open-ended border of chemical spaces. Natural products and their derivatives are an important source for drug discovery, and some algorithms are devoted…
Clusteroluminogens (CLgens) refer to some non-conjugated molecules that show visible light due to the formation of aggregates and unique electronic properties with through-space interactions (TSI). Although mature and systematic theories…
Polymeric materials play an essential and ubiquitous role in modern societies, but they are inevitably damaged during service, which can lead to compromised performance or even direct failure. The sensitive…
Network pharmacology analysis can act as a strategy to identify the pharmacological effect of plant-based bioactive compounds against coronavirus diseases. This study aimed to investigate the potential pharmacological mechanism of…
Ion mobility spectrometry is widely used for the detection of illegal substances and explosives in airports, ports, custom, some stations and many other important places. This task is usually complicated…
The linkage of metal-organic polyhedra (MOPs) for the synthesis of porous soft materials is one of the promising strategies to combine processability with permanent porosity. Compared to the defined internal…
We present a high-throughput computational study to {identify|determine|recognize} novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic {materials|supplies|components}. Our study utilizes an RI prediction…
Nanodiamonds (NDs) with color centers are excellent emitters for various bioimaging and quantum biosensing applications. In our work, we explored new applications of NDs with silicon-vacancy centers (SiV) obtained by…
The use of machine learning for the prediction of physical and chemical properties of crystals based on their structure alone is currently an area of intense research in computational materials…