Temperature Integration: An efficient procedure for calculation of free energy differences
โ Scribed by Farhi, Asaf; Hed, Guy; Bon, Michael; Caticha, Nestor; Mak, Chi H.; Domany, Eytan
- Book ID
- 122999563
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 437 KB
- Volume
- 392
- Category
- Article
- ISSN
- 0378-4371
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The recently proposed ab initio method for calculations on molecular systems with the approximation of the inactive part of a molecule by a frozen molecular fragment is applied to the case of ethanol-water interactions. The results from the Hartree-Fock and second-order Msller-Plesset methods are pr
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