Journal of chemical theory and computation
Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane.
Ruiqing Lei, Yinan Shu, Xiaorui Zhao, Donald G Truhlar, Xuefei Xu
Published: 202610.1021/acs.jctc.5c01696
Abstract
We have developed Si parameters for the orthogonalization and dispersion corrected semiempirical method, ODM3. The new parameter set is called ODM3.25. As an illustration of the new capability allowed by these new parameters, we simulated the nonadia…
Preview only. Read the full abstract at the source