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Results tagged with density-functional-theory
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user 58735
Density functional theory (DFT) is a quantum mechanical model used to estimate the electronic structure of molecules and condensed matter. In broad terms, DFT works by treating all the electrons in the system as a single electron density, and computing physical quantities of interest as functionals of that electron density. (from Physics.SE)
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What makes selectivity other than activation energy?
Selectivity and kinetics of reactions are somehow linked to the activation energies of reactions. However, there's something not totally clear in my mind about the selectivity. I will get a general ex …
- 396
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Comparing geometries and substrates calculated with DFT for different pathways
As DFT calculation is an excellent tool for confirming and understanding experimental results, I got deep into this field as organic chemist. I successfully isolated interesting transition states (TS) …
- 396
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Define a rate-determining step and an energy barrier for a multi-step reaction profile
I am currently making reaction profile by means of DFT calculations. I am able to correctly draw a whole reaction profile.
However, I am struggling to find what exactly is the energy barrier of a reac …
- 396