Open access
Aug 2026
Molecular Modeling of Triethyl Phosphate: Extension and Validation of the TraPPE Force Field
The study of physical properties of organophosphorus chemical warfare agents (CWAs) is essential for detection, protection, decontamination, and destruction. Due to the extreme toxicity of CWAs, other organophosphorus molecules with similar chemical structures are employed in experimental studies as simulants, such as...
Geordy Jomon, Santiago A. Flores Roman, A. Kolesnikov et al.
· Journal of Physical Chemistr... · 0 citations