Trajectory-based nonadiabatic molecular dynamics simulations assume nuclear motions governed by Newton equations associate with the effective electronic pot
The Molecular Sciences Software Institute(MolSSI)is a nexus for science,education,and cooperation serving the worldwide community of computational molecular
We have established a hierarchy of forward-backward stochastic Schr(o)dinger equation in the light of stochastic unravelling of the symmetric part of the in
A set of computer programs will be introduced which can analyze the symmetries of molecular structure and vibration normal mode with isotope effect,do therm
Activation of molecular O2 is the most critical step in gold-catalyzed oxidation reactions.Although it is generally accepted that O2 is activated at the int
The van der Waals interfaces of two-dimensional(2D)semiconductor are central to new device concepts and emerging technologies in light-electricity interconv