Python in chemistry: physicochemical tools
FV Ryzhkov, YE Ryzhkova, MN Elinson - Processes, 2023 - mdpi.com
The popularity of the Python programming language in chemistry is growing every year.
Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the …
Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the …
Theoretical investigation of the stability of A55-nBn nanoalloys (A, B= Al, Cu, Zn, Ag)
Nanoalloys have been investigated for a wide range of applications, however, our atomistic
understanding of the physical-chemistry properties is still far from complete as quantum-size …
understanding of the physical-chemistry properties is still far from complete as quantum-size …
[HTML][HTML] Identifying diverse metal oxide nanomaterials with lethal effects on embryonic zebrafish using machine learning
Manufacturers of nanomaterial-enabled products need models of endpoints that are relevant
to human safety to support the “safe by design” paradigm and avoid late-stage attrition …
to human safety to support the “safe by design” paradigm and avoid late-stage attrition …
Using interpretable machine learning techniques to analyze the thermal decomposition behavior of high-energy compounds for dataset partitioning
C Huang, C Yang, Y He - Proceedings of the 2024 5th International …, 2024 - dl.acm.org
In recent years, machine learning has shown great potential in the field of molecular
research. However, for energy-containing molecules with small datasets, the difficulty of …
research. However, for energy-containing molecules with small datasets, the difficulty of …