Shedrck Akpe

6 Questions 15 Answers 0 Followers

Questions related from Shedrck Akpe

How can I perfectly change central element in MOF structures using VESTA?

Hello all, I wish to change all Zn metals in MOF-5 to for example "Cu", and also fitting in the right bond lengths without tampering with the MOF structure. How do I go about it please.

06 June 2019 3,848 3 View

How can I add amine (NH2) group to MOF-5 using material studio or VESTA?

I am working on gaseous adsorption studies of some MOFs and I need to add MD simulation results to strengthen my findings. I know how to go about with the MD simulations but my challenge is how to...

06 June 2019 7,631 10 View

Can anyone please get me the crystallographic structure.cif of Aluminium fumarate MOF?

I am presently working on the synthesis of Aluminium fumarate MOF and I would like to carry out computational analysis on it. I have checked the COD database for the .cif structure but did not...

05 May 2019 9,345 9 View

Energy contributors with missing parameters. What does it mean?

I presently use Materials studios for MD simulations involving MOFs and nearly all output results from from Geometry optimization to Energy calculation have this query: "Energy contributors with...

01 January 1970 892 2 View

Avogadro software: File > Import > Chemical structure to download

Hello everyone. I'm new to using Avogadro software. I was actually listening to a tutorial online. The tutor suggested to import a named molecule by following this procedure: File > Import >...

01 January 1970 2,198 8 View

Chemdraw, Chem3D, Gaussview, Avogadro. How to bind molecules?

Hello all. I am working on aqueous adsorption of pharmaceuticals with MOF, COF, and generally nano materials. I am a bit familiar with the above tools most especially Chemdraw. I wish to...

01 January 1970 4,937 3 View