In this section, you should specify one or more detailed properties to study in the simulation.
The total quantum mechanical energy, including coulombic potential and kinetic energies.
The total classical energy derived from force field parametrizations
The energy differences between different electronic states in molecules.
The effective nuclear magnetic dipoles in molecules, defects, or solutes.
The energy differences between different vibrational and rotational states in molecules.
The capacity of a material to non-conservatively absorb and re-emit radiation.
Electron and nuclear spin magnetic interactions in molecules, solute, or defects in the presence of a magnetic field.
This measures a system's ability to undergo a chemical or physical transformation.
Dynamic simulation of a chemical reaction.
Conditions of temperature and pressure under which a material changes its physical state.
The minumum energy structural configuration of a system.
The capacity of a molecule to be deformed.
The geometry of a reacting system on the verge of proceeding from reactants to products.