Daria Tombolelli

5 Questions 3 Answers 0 Followers

Questions related from Daria Tombolelli

Which is the best (most comprehensive, recent) review about PCET mechanism in proteins?

Which is the best review about Proton coupled electron transfer mechanism in proteins and biological systems in general? I am looking for both a recent one, but more important a well written and...

08 November 2018 7,693 1 View

Why is ferrocene preferred to be used as reference system and not the SHE, for redox calculations?

Fc/Fc+ is used as a reference for redox calculations. Why is it preferred to SHE potential?

03 September 2018 1,284 3 View

Which is the performance of BP86 functional in DFT calculations in evaluation of hydrogen bond energies and lengths?

I would like to understand which is the performance of different functionals in predicting hydrogen bonds characteristics. In particular for BP86, is this functional able to predict correct charge...

06 May 2015 7,267 7 View

What is the best DFT functional and basis set for structure optimization?

I would like to know if there is a couple of functional and basis sets to optimize structures. I am especially interested in metal-metal bonds (Fe-Fe or Ni-Fe) and metal-ligand bonds (Fe-His or...

02 September 2014 9,422 21 View

Which is the best DFT functional/basis set combination to reproduce IR and Raman vibrational frequencies?

I have found in literature many different combinations of functionals and basis sets with the respective correction factors. Which is the best combination among all of them? I am interested in...

06 June 2014 6,436 6 View