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DFT Calculations

Assignment of UV-vis-NIR bands via TD-DFT

Assignment of UV-vis-NIR bands via TD-DFT

In modern chemistry, DFT calculations play a vital role in elucidating diverse chemical and physical properties of chemical compounds. In our group, DFT calculations are used to probe the electronic structures of metal complexes, and to complement and comprehend the spectroscopic data obtained from several spectroscopic techniques. Such a combined theoretical and experimental approach helps us in understanding our systems better, and also provides us with some predictive power over newly synthesized systems. While basic DFT is carried out in the group itself, we collaborate with expert theoreticians on advanced problems.