2
votes
0answers
61 views

Constructing primitive cell using information from ChemicalData

I would like to construct a primitive cell (figure shown) and possibly the two-dimensional layout (figure from http://en.wikipedia.org/wiki/Transition_metal_dichalcogenide_monolayers) using the ...
4
votes
0answers
40 views

Combining separate CHColorStructureDiagrams to form one molecular structure

I am trying to attach a fructose molecule to a sucrose molecule by using information obtained from the following ...
2
votes
2answers
102 views

Retrieving coordinate positions using ChemicalData for input to quanutm modelling software

I am trying to set up an input file for a quantum chemical modelling software. How do I obtain the (XYZ) coordinate positions in Angstroms using information obtained using ChemicalData. Have some ...
3
votes
1answer
52 views

SpaceFillingMolecularPlot using CAS number of a compound

When I tried to get 3D graphics for molecule CAS52364-73-5 using Mathematica 10 it produced following result ...
6
votes
1answer
88 views

Duplicated output from chemical curated data

I just discovered something rather odd while using chemical curated data in Mathematica. I tried to extract EdgeRules for some molecules and some molecules gave me ...
2
votes
2answers
657 views

Using ChemicalData to make molecule graphics

I would like to take the acetone $((CH_3)_2CO)$ and chloroform $(HCl_3)$ molecules that Mathematica's chemical data provides, and plot them together. I want to show how chloroform can hydrogen bond ...
13
votes
1answer
352 views

Find elements in a decay chain using IsotopeData

I am trying to write a program using the Mathematica function IsotopeData, but am finding the code troublesome. Due to my (relative) familiarity with Python, I am ...
23
votes
1answer
321 views

How to save ChemicalData queries so that they are available immediately on notebook load?

If I put some viscosity (or density, ...) lookups in my notebook, such as: ...