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- 2013
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
Sumner, Sophie ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9(9).
p.4205-4214
- Contribution to journal › Article
-
Mark
Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
Hu, LiHong LU ; Söderhjelm, Pär LU and Ryde, Ulf LU
(2013)
In Journal of Chemical Theory and Computation
9.
p.640-649
- Contribution to journal › Article