Mauricio Maldonado-Domínguez

6 Questions 21 Answers 0 Followers

Questions related from Mauricio Maldonado-Domínguez

What is the meaning of a zero-valued Laplacian of electron density at a bond critical point?

Hi everyone. If the Laplacian of Rho is positive at the BCP, it is usually explained either as a mainly ionic bond, or a charge-shift bond. That makes sense to me since it can be seen as a measure...

03 March 2017 3,183 2 View

Is it possible to export electron density data, or wavefunction files, from Materials Studio?

Hi everyone I'm performing DFT optimization of some molecules with Materials Studio 8. I'm interested in carrying out Atoms in Molecules analysis of electron density in these systems... yet the...

12 March 2016 122 5 View

Is it normal for CASTEP calculations to take weeks to finish?

Hi everyone! I've been using the CASTEP code bundled within Materials Studio 8. I usually perform single point calculations, but I tried to run optimization of a X-ray crystal structure. I find...

12 February 2016 312 7 View

What is there for everyday DFT beyond m-GGA functionals?

Hi everyone! I've been using DFT for optimization of organic molecules, IR and UV predictions, and thermochemistry computations. At first, I used B3LYP everytime because it was the most routinely...

10 February 2016 908 3 View

What do high bond-ellipticity values mean in AIM?

Hi everyone. I have been carrying AIM analysis of some bimolecular systems, with noncovalent contacts. The ellipticity of most covalent bonds oscillates is around 0.1~0.2. The contacts I'm most...

26 January 2016 4,859 1 View

How can I clean a clogged continuous-flow glass reactor?

Hi everyone. During some experiments, passing aniline through the glass reactor of a continuous-flow equipment went suddenly wrong, and the mixture solidified, presumably due to polymerization of...

20 January 2016 8,912 15 View