DFTB3-D3(BJ)H/PCM single-point energy-only and geometry optimization QM corrections are carried out in conjunction with two different models that address the large computational scaling associated ...

Aiiso Yufeng Li Family Department of Chemical and Nano Engineering, University of California San Diego, La Jolla, California 92093 , United States Department of Chemistry and Biochemistry, University ...

Furthermore, we incorporated the exponential regression models that establish relationships between the measured entropies and molecular interaction energies, offering deeper insights into the energy ...