The free-energy tag has no wiki summary.
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GAMESS Firefly Bond Dissociation Energies and Bond Energy
I'd like to calculate Bond Dissociation Energy and Bond Energy of ATP to a similar molecule. I was told GAMESS or Firefly (pcgames) are able to do this Computational Bond Dissociation Energies and ...
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Calculating bond disassociation energy and bond energy for ATP
I'd like to calculate Bond Dissociation Energy and Bond Energy for ATP to a similar molecule. What free (at least for academic use) computer programs which natively support and document BDE?
If you ...
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Is the activation barrier of a reaction related to the free energy or heat of formation of its reactants?
The energy barrier for activation appears in the derivation of a bimolecular reaction through collision or transition state theory, but it seems that from looking at diagram such as this one it seems ...
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How is hydration free energy of a solute measured experimentally?
I am reading a paper (Shirts, M. R.; and Pitera, J. W. and Swope, W. C. and Pande, V. S. J. Chem. Phys. 2003, 119, 5740-5761). Near the beginning of the paper (page 5745), the authors state:
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Minimizing Gibbs free energy with Helmholtz free energy expressions
If I have an expression for the Helmholtz free energy (from statistical associating fluid theory for a polymer system), can I still find the Gibbs free energy minimum under constant $T,P$ conditions?
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Software for chemical reaction simulation in ICE
I want to study what happens in a internal combustion engine in which fossil fuels are mixed along with other chemical additives.
Example:
Acetone drastically reduces surface tension.
Most fuel ...
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Chemical potential intuitively [closed]
Can you please give me an intuitive explaination of the Gibbs free energy or the chemical potential, and also the difference between them and the enthalpy?
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How to calculate the solubility of CaFâ‚‚ at different temperatures?
By 25° Celsius, I used the free energy table for $\small G$ for the reaction and got $\small K_{sp}= 10^{-9.02}$.
I now need to find out what the solubility is by 10, 20 and 30°C. Could you ...
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Should the anode potential be increased or decreased to generate current?
I am taking a course on fuel cells and we were talking about the activation energy needed to start a chemical reaction.
I would think that the answer to this question is that the anode potential ...
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How do I find change in Gibbs free energy of this reaction?
How do I find the change in Gibbs free energy of the reaction $\ce{H_2 + \frac{1}{2}O_2 -> H_2O}$ when it is at $\ce{75}$°$\ce{C}$ and $\ce{1 atm}$. Do I calculate the Gibbs free energy of each ...
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What does “reaction coordinate” mean?
I'm familiar with the concept of a reaction coordinate from high school chemistry as some generic conformational parameter that all of the intermediate states of a chemical reaction lie upon. ...
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How are $\sigma$ and $\sigma^\pm$ determined in Hammett plots?
The Hammett plot is commonly invoked in organic chemistry to reason about the plausibility (or implausibility) of various reaction mechanisms. The vertical axis is essentially the logarithm of an ...
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Gibbs free energy-minimum or zero?
A reaction proceeds towards the direction of lesser Gibbs Free energy (at constant T and P). So, we could say that Gibbs free energy at equilibrium is minimum.
On the other hand, we have $$\Delta ...
