Molecular dynamics model uses topological order parameter to show stratification of water molecules based on density.

Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, ...

Mitochondria are cell organelles surrounded by a double membrane. In addition to numerous essential functions in the ...

The lighting impulse breakdown performance of natural ester (NE) is lower than that of the traditional mineral oil, which is a key point that needs to be considered in high-voltage level and large ...

Hollow atoms are special atoms with multiple missing electrons in their inner shells, while their outer shells are still ...

Here, molecular graphs derived from the one-electron density matrix are introduced within a more general effort to explore whether incorporating electronic structure awareness allows a single model to ...

Aliphatic carbonyls widely exist in source emissions and the atmosphere, serving as secondary organic aerosol (SOA) precursors. Molecular structure including carbon number and functional groups ...

Studies on the NMR methodology for characterizing the structure of polymers and biopolymers based on the understanding of the NMR chemical shift/structure correlation using solution-state and ...