Questions related to mathematical chemistry which include application of mathematics to problems in chemistry and the development of mathematical methods suitable for such applications and for the formulation of chemical theories

# Questions tagged [chemistry]

200 questions

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### Biological/chemical mathematical modeling - two partners with multiple binding site interactions

I am wondering if there is any reported attempt to mathematically model the interaction of two multiple-sites molecules?
I know that there is a lot of literature on how to mathematically model the binding of single molecules on multiple-sites…

Mowgli

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### How to define Chirality and Polarity on a graph?

Is there a concept of Chirality or Polarity defined on graphs?
For example, consider a system with spin-$1/2$ (up/down polarity) particles which have also chirality (right/left).
I thought to take a simple graph representation of Ising model and…

0x90

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### Symmetric Direct Product Distributive?

This comes from the context of chemical group theory, so I apologize if I'm using terminology incorrectly. For that context, see Determining the symmetry of overtones of degenerate modes on the chemSE.
In chemistry, we use the symmetric direct…

Tyberius

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### Quantum Chemistry book recommendation.

I am trying to learn quantum chemistry. I have an extensive background in math and physics, so I'm looking for a book that makes full use of whatever physics and mathematics is relevant to this subject, although I'm not sure if such a text even…

goling onner

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### applications of (topological and algebraic) commutative diagrams in organic synthesis

In algebraic topology, there are a lot of commutative diagrams and commutative diagrams up to homotopy. Different ways of compositions of maps in a commutative diagram are equal or homotopy equivalent.
An example of commutative diagrams in…

Quan

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### Exponential growth and decay for the decomposition of nitrogen(V) oxide

Experiments show that if the chemical reaction
$$\mathrm{N_2O_5 \to 2\,NO_2 + \frac{1}{2}\,O_2}$$
takes place at $45\,\rm^\circ C$, the rate of the reaction of dinitrogen pentoxide is proportional to its concentration as…

Sunny

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### Examples of applications of category theory to chemistry

What is some simple application of category theory to chemistry, namely, something that is much easier to do in chemistry with category theory than without. It does not need to be bleeding edge, or to have originated with category theory, but just…

PyRulez

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### Fourier (Hankel?) transform of a discrete set of radial points (question from a chemist!)

I'm sorry because I'm not a mathematician so that my question may look a little bit messy.
I have tabulated values [1] of a 3 dimensional radial function $f(r)$:
$f(x_1,x_2,x_3)=f(\sqrt{x_1^2+x_2^2+x_3^2})=f(r)$
I'd like to Fourier transform it in…

max

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### Differential equation based on chemical kinetics

In chemical kinetics, the law of mass action gives us reaction rates of the form
$$r=k x^a y^b$$
where $r$ is the time derivative of either $x$ or $y$ times a constant
$$r=-\frac{dx}{\beta dt}=-\frac{dy}{\gamma dt}$$
Here's an example
$$r=k x^2 y=…

Greg

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### Example of a toy ODE control problem for chemistry/chemical engineering application?

I work in control theory. I have a student who is interested in chemistry and chemical engineering problems. I thought it would be somewhat easy to find such a problem, but apparently coming up with such problems from chemistry is a lot harder than…

Vogtster

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### Similarity transform with respect to a metric?

Does this type of matrix expression have a name? $$D'S=CDC^{-1}$$
All the matrices are $n\times n$ and $S$ is a matrix consisting of the inner products of the basis vectors of $D'$, so $D'$ is in general defined with respect to a nonorthonormal…

Tyberius

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### Conservation law(s) of chemical reaction $\rm A \longrightarrow B + 2C$

I am trying to find the conservation law for the following chemical reaction:
$$\rm A \longrightarrow B + 2C$$
where:
A converts into $B$ and $C$ at a rate $k (k>0)$.
$[A]_0$, $[B]_0$, $[C]_0$ are initial concentrations of $A$, $B$ and $C$
$[B]_0$…

Curious

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### Pólya's Enumeration formula and isomers

The hydrocarbon benzene has six carbon atoms arranged at the vertices
of a regular hexagon, and six hydrogen atoms, with one bonded to each
carbon atom.
I know that two molecules are said to be isomers if they are composed
of the same number…

Max

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### Balancing an acid-base chemical reaction

I tried balancing this chemical equation
$$\mathrm{Al(OH)_3 + H_2SO_4 \to Al_2(SO_4)_3 + H_2O}$$
with a system of equations, but the answer doesn't seem to map well. I get a negative coefficient which is prohibitive in this equations. How do I…

Ted Flethuseo

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### Mathematics of chemistry with focus on particular symmetries

A student of mine came with a somewhat unusual request:
My question about group theory and if you have a book you could recommend for some foundation: specifically chemical applications of group theory with emphases on 3-center bonding,…

James S. Cook

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