Simulation of materials properties
Computation of UV, IR, Raman, NMR, EPR, XRD - spectra
Computation of HOMO/LUMO-level, EA, IP, redox potentials, electrical conductivities
Determination of melting-, boiling-, glass transition temperatures
Computation of densities and coefficient of thermal expansion
Determination of morphology of big material systems
Computation of phase interactions
Determination of the dynamics and stability of particles
UV, IR, Raman, EPR, XRD - spectra
Material properties based on interactions with electromagnetic radiation are often used to identify a substance. In some applications they can also be used directly as a desired feature.
CreativeQuantum determines the properties of molecules or solids by quantum mechanical simulations, allowing to evaluate new materials even before complex and costly synthesis.
NMR, XRD - in-situ chemical structure determination
Materials have often structure-specific NMR shifts that allow a determination of the molecular configuration. However, intermolecular interactions (for example, in tight ion pairs) are not easy to locate in the shifts.
With the help of new approaches, CreativeQuantum can calculate atom-specific NMR shifts leading to the determination of in-situ structures and interactions. Also, the unique configuration and conformation of e.g. Complex natural products can be determined.
HOMO / LUMO level, EA, IP, redox potentials, electrical conductivities
Electrochemical properties of materials are playing an increasingly important role in material research. The determination of electronic properties of new molecules or solids is therefore of great interest.
For this purpose, CreativeQuantum determines the material-specific properties and helps in the rapid evaluation of new suitable materials.
Melting-, boiling-, glass transition temperatures
Material properties such as melting, boiling, or glass transition temperatures are dependent on intermolecular interactions and the molecular structure. These properties also correlate with the stability of a functional material.
With the help of state-of-the-art methods based on quantum mechanics, CreativeQuantum is able to determine phase transitions for new molecules or molecular mixtures.
