# Tag Info

### How reactivity of a organic molecule depends upon HOMO and LUMO

The HOMO-LUMO gap is only weakly correlated with the reactivity of the molecule. Many sources, however, only point out the correlation between the HOMO-LUMO gap and reactivity, but fail to point out ...
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Accepted

### How does one compute the boiling point of a liquid made of a particular molecule?

I would like to start off by saying this is first and foremost a thermodynamic problem. Secondly, and as a result of thermodynamics, refer to Gibbs Phase Rule which says F = C - P + 2 ...
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### What thermodynamic data is collected in order to build a CALPHAD model?

I concur with the answer by Alone programmer, but his answer only gives half the story. The coefficients or the model parameters come into the picture later and are actually obtained by optimization ...
Accepted

### What are the ways to ensure thermodynamic stability of a DFT modelled new structure?

This is a tricky question and there is a whole area of research dedicated to solving it. The definition of the thermodynamically stable phase of a system is that occupying the global minimum of the ...
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### What are the methods for calculating solvation effects in free energies and how do they compare?

Just throwing a couple of ideas out there: (i) Perform a free energy perturbation or potential of mean force calculation as available in typical classical MD setups. For known salt systems in water, ...
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### How to calculate t-zero temperature using Thermo-Calc- Python (TCPython) for multiple alloys?

I have faced a similar issue and it seems that something happens while calling calculate(). I think it may be because when you use the same single equilibrium calculation for determining the Gibbs ...
Accepted

### COSMO Model and Electric Potential on the Surface of the Cavity Inside Perfect Conductor

First of all, the method used in chemical engineering for calculating chemical potential and similar quantities (actitvity coefficients) for solutes in solutions/mixtures is called COSMO-RS and not ...
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