Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
deMon2k is a readily available program specialized in Density Functional Theory (DFT) simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involving ground and excited electronic states. The prog...
-д хадгалсан:
| Үндсэн зохиолчид: | , , , , , , , , , , , , , |
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| Формат: | Artigo |
| Хэл сонгох: | Inglês |
| Хэвлэсэн: |
MDPI AG
2019-04-01
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| Цуврал: | Molecules |
| Нөхцлүүд: | |
| Онлайн хандалт: | https://www.mdpi.com/1420-3049/24/9/1653 |
| Шошгууд: |
Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!
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