Quantum-mechanics DFT Computations of the Elacestrant Drug

In this study, the electronic characteristics and optimized molecular structure of the Elacestrantmolecule drug were explored through QM-DFT calculations with the B۳LYP method and the ۶-۳۱۱+G* basis set.The study also included an analysis of the molecular orbitals, with a focus on the HOMO and LUMO energy gaps.

کلیدواژه ها:

Elacestrant ، QM-DFT Calculations ، HOMO and LUMO Energy Gaps