The CCM Problem Description Assistant





Detailed Properties

In this section, you should specify one or more detailed properties to study in the simulation.

Electronic Structure

The total quantum mechanical energy, including coulombic potential and kinetic energies.

Classical Energy

The total classical energy derived from force field parametrizations

Ultra-Violet Spectra

The energy differences between different electronic states in molecules.

NMR Spectra

The effective nuclear magnetic dipoles in molecules, defects, or solutes.

Infra-Red Spectra

The energy differences between different vibrational and rotational states in molecules.

Nonlinear Optics

The capacity of a material to non-conservatively absorb and re-emit radiation.

Hyperfine Coupling

Electron and nuclear spin magnetic interactions in molecules, solute, or defects in the presence of a magnetic field.

Rate Constants

This measures a system's ability to undergo a chemical or physical transformation.

Chemical Reactions

Dynamic simulation of a chemical reaction.

Phase Transitions

Conditions of temperature and pressure under which a material changes its physical state.

Optimized Geometry

The minumum energy structural configuration of a system.

Moduli

The capacity of a molecule to be deformed.

Transition States

The geometry of a reacting system on the verge of proceeding from reactants to products.