6533b7defe1ef96bd12765f1

RESEARCH PRODUCT

Electron crystallography and non-linear optics

Voigt-martin Ig

subject

Work (thermodynamics)HistologyElectron crystallographyChemistryNonlinear opticsMolecular physicsMedical Laboratory TechnologyDipoleComputational chemistryMoment (physics)AnatomyInstrumentationComputer Science::DatabasesSimulation methods

description

Electron crystallography can be used to obtain specific information about molecular parameters such as the polarisability, dipole moment, and hyperpolarisability. In this, work we show how a combination of quantum mechanics and simulation methods can be used to solve several unknown organic structures and how the calculated molecular parameters can be used to predict the corresponding physical properties of the crystals.

https://doi.org/10.1002/(sici)1097-0029(19990801)46:3<178::aid-jemt3>3.0.co;2-m