Calculation of two-photon absorption spectra of monosubstituted benzenes with accounting for the Herzberg-Teller effect

QM/MM calculations with DFT for taking i

QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study

✍ Sebastian Sinnecker; Frank Neese 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 368 KB 👁 1 views

## Abstract A detailed study of the influence of the surrounding protein on magnetic and optical spectra of metalloproteins is presented using the quantum‐mechanical/molecular mechanical (QM/MM) approach. The well‐studied type I copper site in plastocyanin in the cupric oxidation state is taken as