Uwe Böhme

4 Questions 4 Answers 0 Followers

Questions related from Uwe Böhme

How do I calculate hydrogen bond energies?

We investigate a dimer of an organic molecule. It is linked together by two hydrogen bridges. a) What is the best way to calculate the bonding energy of the dimer? One possible approach is...

22 November 2015 9,094 11 View

Is there any survey available about electronic lab notebook software?

I would be interested to know more about the software itself, hardware requirements, features and pricing. There was already a similar question in 2012, see:...

12 January 2015 359 2 View

Does anyone have experience with Dispersion-corrected DFT?

Is it necessary to use Dispersion-corrected DFT for quantum chemical calculations on organosilicon compounds? We want to reproduce X-ray structures as good as possible, analyze bond properties,...

02 October 2014 7,549 24 View

How can I calculate solvent model with PCM in Gaussian 09?

I want to calculate solvatisation effects on some molecules with the Polarizable Continuum Model (PCM) with Gaussian09. There are two possible ways to do that: Way A) I first run optimization and...

18 August 2014 6,793 6 View