For questions related to chemical concepts such as solving equations related to reaction kinetics, graphically visualizing molecules, and using the chemistry-related curated data sets.

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Solving a chemical system using NDSolve

I have to solve a set of coupled differential equations and am not sure how to proceed. It is a model of a chemical process where I'm interested to find the species concentration as $r$ varies. For a ...
3
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3answers
89 views

Using NDSolve within Manipulate

I'm trying to use NDSolve inside manipulate. Specifically, I have a series of differential equations with coefficients, k1, k2, ...
2
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1answer
57 views

Generating and Imaging of the water molecules with Graphics3D

my problem is I don't know how to generate e.g. 20 water molecules: Graphics3D[ Rotate[First@ChemicalData["Water", "MoleculePlot"], 45 Degree, {8, .5, 0}]] ...
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2answers
91 views

How can export into an .XYZ file using decimals without scientific notation?

I have seen the other posts relating to this however there seems to be more restrictions when exporting to .XYZ. I am pretty new to this but I have been searching for hours. Basically, I have a ...
2
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1answer
174 views

How can I get the solubility value of nitrogen in water at 10 degree Celsius with Mathematica?

How can I get the solubility value of nitrogen in water at 10 degree Celsius with Mathematica? The site engineering toolbox dot com gives graphs of such values but I want the numerical value. ...
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1answer
35 views

Calculate the partial vapor pressures of a variable at xB = 0.75 based on the interpolation functions of the data

I'm having troubles in solving an exercise for an assignment in my Chemistry course. Talking about interpolations, I've already have a graph but I need to:(c) Calculate the partial vapor pressures of ...
2
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1answer
67 views

Change the colors of individual atoms in a .mol or XYZ file

Similar to (Changing the atom color for plotting xyz-files), I want to take a molecule and then simply change the colors of individual atoms. I don't want to change all atoms of a type to a color ...
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1answer
134 views

Input of ions and compounds in Wolfram's Mathematica [closed]

I want to use Wolfram's Mathematica to see some data about certain ions. I don't know how to write the chemical's compounds or ions full names, so that at this time I need to write its "formula". ...
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3answers
272 views

Changing the atom color for plotting xyz-files

Mathematica takes the standard color code for atoms when plotting an xyz file, but I want to customize the color for the specific atoms. I really become desperate as I did not get it so far. ...
3
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1answer
256 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
2answers
139 views

Sorting out atom types in an XYZ file

I am trying to rewrite the output of "VertexCoordinates" such that instead of a hybrid list of atoms and coordinates that result from using the following input program, I want all coordinates of the ...
4
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1answer
237 views

Creating a three dimensional fullerene molecule

How do I modify the following program to create a nice coloured molecular plot of C60 or fullerene as shown in the attached figure This figure was retrieved from ...
9
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2answers
251 views

Attaching a legend to BallAndStick picture

I am looking for a way to add a legend showing the identity of various atoms (with different colours) to this picture. Any Clues? ...
4
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0answers
53 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 ...
3
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2answers
132 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
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1answer
66 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 ...
14
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4answers
1k views

How to change element color in Periodic Table?

The command ColorData["Atoms", "Panel"] generates a periodic table. As I don't want to reinvent the wheel, I asked myself how to change the color of each cell ...
2
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1answer
263 views

How to enter chemical equations?

When I want to take chemistry notes and write down a formula such as H_2O or C_2H_5OH it enters "Math mode" which changes the font size and italicizes the letters. Is there an easy way to properly ...
3
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1answer
116 views

How to program a clickPanel for chemical elements (like a periodic table)?

The command ColorData["Atoms", "Panel"] indicates RGBColors of "Atoms" by clicking a panel. As I don't want to reinvent the wheel, I asked myself: How to ...
0
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1answer
94 views

How can I speed up this multi-equation Solve problem?

I'm trying to solve a set of equations (chemical kinetics for a complex system, but don't worry about that). I ran it for 24 hours and I got no output. Here is the relatively simple code (I want to ...
6
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1answer
92 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 ...
0
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0answers
85 views

Improving a function that filters each table from a list of tables

I have written the following function which can take in a list of tables as an arguement, and then filters each one. The function I wrote is below, and the commands I combined are listed below the ...
11
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1answer
824 views

Creating a Mathieu stability diagram

I am attempting to re-create a Mathieu stability diagram like the one shown here: I expected that I could use MathieuC to generate this graph by assuming that ...
1
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2answers
153 views

How to fit exponential function which is not converging

I performed an experiment where I measured diffusion in a lipid bilayer. I performed the measurement by fluorescently labeling some molecules in the bilayer, and the irradiating them with light ...
0
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1answer
121 views

Bar Chart: How to adjust the font size for the bar labels as the chart size is manipulated

I have data that represents the binding energy of oxygen on different surfaces. Each bar is a different transition metal, and the length of the bar is the binding energy of oxygen. How do I make the ...
4
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2answers
215 views

How to set up and minimize a large system of equations to resolve the individual components

I am trying to set up a system of 400*N equations to deconvolute spectral data for four different compounds. I monitored 400 different wavelengths in N solvents (3 solvents in this case). In order ...
3
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0answers
122 views

random Poisson process over multiple variables (state vector) for chemical kinetics

Has anyone figured out how to coerce ContinuousMarkovProcess to work with a state vector, transition matrix, and rate (propensity) vector, and RandomFunction to return pairs of state vector and time, ...
1
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1answer
145 views

Partitioning a numerical integral: need to integrate spectra

I am trying to integrate a spectrum I obtained from a fourier transform infrared spectroscopy experiment, in order to determine the global warming potential of green house gases. In order to do this, ...
1
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1answer
96 views

Problem with importing a JCAMP-DX IR spectrum file

I wrote a little function to import JCAMP-DX electron ionization or mass spectral files from the NIST webbook web site (e.g. mass spectrum of hydrogen chloride at ...
8
votes
2answers
426 views

Look up info associated with a given CAS chemical identifier from the NIST webbook & NCI CADD Chemical Identifier Resolver

I would like to retrieve information associated with a given CAS registry number (Chemical Abstracts Service nr) from the NIST webbook web site in Mathematica, using the provided API (e.g. for ...
1
vote
1answer
285 views

Finding 111 plane of Carbon Diamond

All, I looked at the example on the Mathematica Website with the Carbon Diamond Lattice. Example I am referring to I am wondering is there a way to highlight an individual plane such as the 111 or ...
8
votes
2answers
280 views

Problem importing a JCAMP-DX mass spectral file

I have some problems importing a JCAMP-DX EI-mass spectral file using Mathematica 9. For example, if I download the mass spectrum of nonacosane in JCAMP format from NIST, ...
2
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1answer
192 views

How to combine multiple Graphics3D scenes into a single Graphics3D scene?

ProteinData["A2M", "MoleculePlot"] gives you a Graphics3D object below. I'd like to display multiple of these proteins in a ...
16
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1answer
595 views

How to identify chemical substance from tattoo?

A friend of mine made a tattoo on his chest of some chemical substance formula. He challenged us to identify which substance is that. I thought that perhaps a combination of: Mathematica image ...
6
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1answer
143 views

Moles/Liters doesn't get simplified to Molar even though Molar*Liters gets simplified to Moles

Why can't Mathematica 9 simplify mol/L to M, when it can simplify M*L to mol? ...
4
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2answers
169 views
14
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3answers
932 views

How to get rid of the perspective effect in a 3D graphics

I have plotted a figure of MoS2 crytal structure. But the actual output looks like the spheres are not in the correct position due to the perspective effect. I obtained the correct position figure ...
6
votes
1answer
473 views

Building a molecule viewer: aesthetic rotations

I am working on building a molecule viewer in Mathematica and am running in to problems with controlling rotation of the molecule (which is rendered as a ...
10
votes
2answers
510 views

How can I access the internal function that plots a molecule from a formatted XYZ file?

Mathematica has the ability to plot a molecule using the data contained in an XYZ file. This is a simple text file, of which this is an example. The molecule is plotted using the Import command. ...
2
votes
2answers
825 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 ...
1
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2answers
82 views

How to construct a new list made from a function that operates on two lists

I need to take two lists (each list contains the number of moles of a chemical). I have a function calledFraction that takes the each entry of the list and then calculates the mole fraction of ...
19
votes
4answers
770 views

Accessing list elements by name

First, a bit of a long introduction to my problem: I only have a few weeks of Mathematica experience. I am creating a mathematica application that calculates some material properties of steel based ...
3
votes
3answers
258 views

How to deal with units in logarithms?

I'm trying to take a formula, take it's integral which yields a formula with logarithms, and then directly plug in values with units and get an answer. However if the units go into any of the ...
1
vote
1answer
236 views

Exporting as .PDB extension

I am working with the 3-D coordinates of proteins. The file format I import and modify coordinates of is in the .PDB format, and the string to import is also in this same format. Currently, when I try ...
2
votes
0answers
388 views

Generating a function which outputs possible chemical reactions

I want to make a list of chemical reactions and I write them down in a $\require{mhchem}\LaTeX$ format. They are of the following form $$NA_n^i+MB_m^j \rightarrow \hat NA_{\hat n}^{\hat i}+\hat ...
15
votes
1answer
418 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 ...
28
votes
1answer
374 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: ...