About the service

The unit deals with application of modern computational methodologies to calculate the chemical and physical properties of molecules and related systems.

State-of-the-art software packages are used to accurately calculate molecular properties. Many of these properties mirror those that can be measured experimentally. Through informed choice of methodology, the results of calculations can be used to predict molecular features, interpret experimental data, and better understand molecular effects and behavior.

We use commercial software packages to calculate electronic structure, molecular properties, and molecular mechanisms using ab initio, Density Functional Theory (DFT), semi-empirical and/or force field methods.

Properties that can be calculated, include:

  • reaction mechanisms
  • partial atomic charges
  • molecular orbitals
  • vibrational (IR and Raman) spectra
  • electronic (UV-VIS) spectra
  • NMR chemical shifts and coupling constants
  • circular dichroism (CD) spectra
  • ionization (oxidation) potentials
  • polarizabilities and hyperpolarizabilities
Mark Iron
Mark Iron
Head
Tel. 08-934-6218