Timeline for What are the ways to ensure thermodynamic stability of a DFT modelled new structure?
Current License: CC BY-SA 4.0
6 events
| when toggle format | what | by | license | comment | |
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| Jun 13, 2020 at 8:32 | vote | accept | Achintha Ihalage | ||
| Jun 13, 2020 at 7:00 | answer | added | ProfM | timeline score: 14 | |
| Jun 13, 2020 at 1:59 | history | edited | Nike Dattani - No Free Time |
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| Jun 12, 2020 at 19:40 | comment | added | B. Kelly | Further, nobody covers thermochemistry better than Christopher Cramer in his textbook "Essentials of Computational Chemistry: theories and models.". Refer to chapter 10. For averaging over multiple conformers, see specifically page 377. I refer to the 2nd edition of his textbook. | |
| Jun 12, 2020 at 19:38 | comment | added | B. Kelly | While I am pro molecular dynamics, if you are only modelling molecules in vacuum, there is no need to use MD to achieve results at a given temperature. Thermochemistry will calculate energies (and free energies) at your desired temperature subject to the generally okay assumptions of harmonic oscillator and rigid rotator approximations in the statistical thermodynamic calculations. You do need to do this for all conformers and weight them, I would take the weighted average of conformers using the free energy. | |
| Jun 12, 2020 at 16:27 | history | asked | Achintha Ihalage | CC BY-SA 4.0 |