Questions tagged [chemistry]

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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3
votes
2answers
109 views

MoleculePlot always returns an empty plot

MoleculePlot@Molecule["O=C(C1CCC1)S[C@@H]1CCC1(C)C"] This is a documented example usage of MoleculePlot, but it ...
1
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1answer
113 views

Density of water at a given temperature and pressure

In Wolfram|Alpha if I write: density water at 500°C and 100 atm instantly I read: 30.92 kg/m^3 (kilograms per cubic meter) ...
1
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1answer
40 views

Enter an object into a FormPage

I am currently trying to make a FormPage that plots a Molecule and I try to add a possibility to input a custom Molecule. Entering the data for a Molecule makes Mathematica crash. Code: FormPage["...
1
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0answers
118 views

NDSolve Error test failure at t == 5082.429032772312`; unable to continue

I am quite new to Mathematica, please help me struggling out of this question. I want to know how the HNO3 and HNO2 change in the system. first, I put the kinetics of some reactions: ...
1
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0answers
101 views

obabel_mod.exe not found [closed]

I don't know if this question has any connection to this question about TCP sockets. I encountered the problem after I was able to run my code base again following the resolution to that question. My ...
4
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1answer
98 views

Looking for the documentation of "AtomicLevel" specifications

New to version 12, one can retrieve a really extensive data base entities about chemical elements. It is initiated via Entity["Element",name] For example,...
0
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0answers
35 views

Simplify function to find rate constants

I have a function to calculate rate constants using nonlinear least square modeling from a 2011 paper by Jia et al. https://www.cell.com/cell/fulltext/S0092-8674(11)00536-8?_returnURL=https%3A%2F%...
9
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3answers
428 views

Mass Transport Model

I've asked similar questions before about Mathematica's Mass Transport model. My aim is to model these systems and show how they change by manipulating various parameters. This time it's the following ...
4
votes
1answer
104 views

How to label with numbers atoms when MoleculePlot3D

I want to place a number on each atom (on a sphere) upon 3D plotting a molecule. For example, from: ...
6
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1answer
261 views

Animating a random walk of 3D water molecules?

Inspired by David G. Stork’s post https://mathematica.stackexchange.com/a/84097/10361, I tried to have the molecules perform a random walk ...
2
votes
2answers
183 views

Finding Temperature as function of pressure and entropy in Mathematica

While Mathematica's ThermodynamicData[] is very useful, is there a method in Mathematica to find Temperature as a function of Pressure and Entropy? ...
0
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1answer
108 views

Interactive Machine Learning App to make Predictions using Descriptors

I have developed a Machine Learning algorithm that uses 4 chemical descriptors to calculate a chosen chemical property. I would like to create an interactive app on Mathematica (using the manipulate ...
0
votes
1answer
45 views

SphericalPlot3D generates flat surfaces [duplicate]

I'm trying to plot a function r(theta, phi) but having some difficulty. It's also possible that I've misinterpreted the paper I'm pulling these formula from, but I think I'm most likely making some ...
0
votes
2answers
113 views

Unknown plotting issue

I'm trying to model a surface based on the parameters listed here, it's a 2p orbital isosurface using the equations S10, S11, and S12 My model is of a 2p surface, and should look like this: But no ...
0
votes
1answer
62 views

Parametric plotting of molecular orbitals [closed]

I'm trying to plot a parametric curve, but I only get a blank plot. I don't usually use mathematica, but my end user needs to be able to do this using that software, so I'm really struggling on syntax ...
1
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0answers
39 views

Molecule export to PDB fails in WL but succeeds in rdkit

The following is one of a whole list of molecules which Mathematica fails to export to PDB: ...
9
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1answer
171 views

MoleculePlot draws sucrose benzoate with overlapping bonds

Recently I learned that in Mathematica it is possible to create chemical structures here: Chemical formulas with Mathematica I am having a problem with a structure called "Sucrose benzoate" (...
4
votes
1answer
135 views

Chemical formulas with Mathematica

I am aware that there are many many things that we can do in Mathematica, but I am wondering if it is also possible to construct chemical compunds such as for example the one below?: EDIT: Using @...
3
votes
1answer
122 views

Question about the addition of hydrogen to a molecule undergoing MoleculeModify

I would like to identify the atom that used to participate in a bond before the molecule was modified by MoleculeModify[mol, {"DeleteBond", {idx1, idx2}}]....
6
votes
1answer
171 views

Workaround for a breaking change in ConnectedMoleculeComponents from 12.1.1 to 12.2.0

The following code used to work in Mathematica Version 12.1.1: ...
6
votes
1answer
121 views

How to properly use the function ThermodynamicData

I've been trying to use the function ThermodynamicData, and it is going fine when I try to calculate properties such as Enthalpy or Entropy or even phase as a ...
1
vote
2answers
106 views

How to use Import to extract data from website?

I would like to extract data of surface properties and grain boundary properties for Cu polymorph #0 from the website: http://crystalium.materialsvirtuallab.org using Mathematica. So far I tried with <...
8
votes
1answer
344 views

Why does `Molecule` return a molecule for an incorrect SMILES string?

When I type an incorrect SMILES into the Molecule function, the output a large, unrelated molecule. What is Molecule doing here, and is it possible for the command ...
10
votes
4answers
492 views

MoleculePlot3D - how to replace spheres?

How to replace the spheres in the plot with other 3d figures, say "N" with a Cylinder, "O" with a Cuboid, and "H" with a sphere. ...
2
votes
1answer
44 views

NDSolve: InterpolatingFunction of Chemical Kinetics System Differs From Expected (AKA - Why Are My Plots Squiggly?)

I'm trying to use Mathematica (12.0.0) to model radiation chemical kinetics using a known reaction set, in this case it's water radiolysis. It solves the set of equations I throw at it without any ...
1
vote
0answers
58 views

How can I try to debug this discrepancy between Map and ParallelMap?

It is hard for me to present the actual set of functions that is prompting this question, because it is part of a very large code base. But to summarise, I have a setup like the following: ...
1
vote
1answer
63 views

List Contour plot

My data for List Contour plot ranges from -30 to 2500. The contour plot i am getting fails to distinguish the highest or the lowest ranges. How can i make it plot all the values with a colour? This is ...
2
votes
1answer
82 views

Substituting Atoms in .XYZ File

I have a crystal structure in which I'd like to randomize the placement of cations from an initial structure. I have a .xyz file (given here https://pastebin.com/d5UcNr2h) which gives atomic ...
0
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0answers
63 views

2d list contour plot

I have plotted a ListContour plot with a large set of data i have and most of the points do not seem to have a distinguised colour, i.e, the color function needs to be re-scaled for my data. How can i ...
0
votes
2answers
121 views

Contour plot a 2d array

I have the calculated data for an interaction potential. My variables are distances (48 values) and angles(15 values) and my energy data is a 2d matrix of 48 x 15 values. How do i plot the energy as a ...
4
votes
2answers
191 views

How to determine the frequency of oscillations in system of three ODEs?

I want to determine the frequency of oscillations in a system of three stiff ODEs (Oregonator model). That model describes a chemical oscillator. I have a slightly more advanced model of the default ...
1
vote
1answer
38 views

Exporting to PDB seems to lose aromaticity

I have a molecule with the following SMILES: ClearAll[sml]; sml = "O=C(NCC1=CC(NC(C2=CN=C3C=CC=CN23)=O)=C(C)C=C1)NC4=CC=CC(F)=C4"; The plot looks as ...
6
votes
3answers
339 views

How can I get material property data past what's provided via ElementData[], ChemicalData[], etc.?

Background Let's say I want information (e.g. bulk modulus or space group) on an element or chemical compound that isn't available via e.g. ElementData[], ...
2
votes
1answer
113 views

How do I make a general solver for a system of equations (e.g. thermodynamic processes) with different inputs and outputs?

Background Let's say I have a system of equations (e.g. thermodynamics equations), where the "knowns" and "unknowns" are subject to change, and the system of equations can also ...
5
votes
2answers
172 views

Symmetry unique atom coordinates

One thing I love about Mathematica is how easily I can go from the name of a molecule to estimated coordinates of its atoms, with a command like ...
5
votes
1answer
225 views

Building large chemical models such as VANTAblack

I would like to build a (large) molecular model of the nanotubes that make up VANTAblack, which consists of a sheet of hexagonally connected carbon atoms all rolled into a (teeny) tube. I can easily ...
1
vote
0answers
55 views

Are atom coordinates in Molecules the real equilibrium positions or simple heuristic guesses? [duplicate]

If I do, for example, Export["~/Downloads/tnt.xyz", Molecule["TNT"]] I get a nice set of coordinates for atoms within a molecule of the ...
0
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0answers
48 views

Can I get atomization energy of a chemical?

A pretty basic property of a chemical is the atomization energy. Another similar property is the heat of formation. I'm looking at ...
8
votes
2answers
250 views

When looking at a chemical's bond lengths, which bonds do they represent?

Looking at, for example, the bond lengths of styrene: ...
3
votes
1answer
103 views

Graph3D - replace vertices with MoleculePlot3D

How can we replace the vertices in a 3-dim graph with individual Graphics3D objects? In my concrete case I want to visualize a chemical network and replace vertices ...
0
votes
0answers
93 views

Error in Monte Carlo simulation. Now Random walk (dotted curve) doesn't fit to the analytical curve (dashed curve)

I've been trying to code a kinetic monte carlo simulation for a system of consecutive chemical reactions using a fixed (repaired) code that the user flinty gives me in the last questions I post: ...
-1
votes
1answer
55 views

solving an equation by suggested method [closed]

I have an equation I want to do this issue: T(dV/dT)-V=0 and obtain T that satisfy this relation. How can I do it? we should at first obtain V and then Drivate it. How can?
1
vote
1answer
81 views

Strange error not found in a monte carlo code, Infinite expression 1/0 encountered

I've been trying to code a kinetic monte carlo simulation for a dimerization reaction, 2M ---> D. However I have a kinetic Monte Carlo code for a first order decomposition reaction of AIBN (that's ...
1
vote
1answer
117 views

How to plot a thermodynamic cycle? [duplicate]

I try to plot a thermodynamic cycle with the data displayed using the tool, "Piecewise", but in the case of isochoric and isobaric processes, Mathematica shows nothing. Could someone please tell me ...
3
votes
1answer
139 views

Solve a system of three stiff ODEs and plot graphs of it - Oregonator

I want to plot a system of three stiff ODEs (Oregonator model). That model describes a chemical oscillator. I do not have much experience with plotting ODEs, but I have obtained a Mathematica file ...
3
votes
0answers
69 views

Right or wrong answer obtained when using two ways to represent the same number [closed]

Using Mathematica 10.1 Depending on whether I write a numerical constant as 0.6 * 10^-15, or 6 * 10^-16, I get very different ...
4
votes
1answer
84 views

What algorithm(s) are used by MoleculeModify's GenerateConformers?

Starting with Mathematica 12, the MoleculeModify function has a "GenerateConformers" option. What is the algorithm used to ...
2
votes
0answers
41 views

OscillatorStrength[Helium] and OscillatorStrength[Rubidium] do not return results

I am new to working with the Resonance Absorption Lines Pacgage << ResonanceAbsorptionLines` and trying to write code using the OscillatorStrength command. ...
1
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1answer
70 views

Can Mathematica interpret Condensed formula?

Im trying to Create a molecule using a condensed formula as input.I tried some other condensed formulas but it always get an unevaluated Result: ...
1
vote
1answer
84 views

LibraryFunctionLoad with Cool Prop documentation

I use the following command ...

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