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- 2025
-
Mark
Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
Wang, Meiting LU ; Jiang, Hao LU
and Ryde, Ulf
LU
(2025)
In Journal of Chemical Information and Modeling
- Contribution to journal › Article
- 2024
-
Mark
H2 formation from the E2–E4 states of nitrogenase
- Contribution to journal › Article
-
Mark
QM/MM Studies of Nitrogenase
Jiang, Hao LU
(2024)
- Thesis › Doctoral thesis (compilation)
-
Mark
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
- Contribution to journal › Article
-
Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
- Contribution to journal › Article
- 2023
-
Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
- Contribution to journal › Article
-
Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
Vysotskiy, Victor P. LU ; Torbjörnsson, Magne LU ; Jiang, Hao LU
; Larsson, Dennis
LU
; Cao, Lili
LU
; Ryde, Ulf
LU
; Zhai, Huanchen
; Lee, Seunghoon
and Chan, Garnet Kin-Lic
(2023)
In The Journal of chemical physics
159(4).
- Contribution to journal › Article
-
Mark
Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
Jiang, Hao LU
; Lundgren, Kristoffer j. m.
LU
and Ryde, Ulf
LU
(2023)
In Inorganic Chemistry
62(48).
p.19433-19445
- Contribution to journal › Article
-
Mark
N2 binding to the E0–E4 states of nitrogenase
- Contribution to journal › Article
- 2022
-
Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
Jiang, Hao LU
; Svensson, Oskar K. G.
LU
and Ryde, Ulf
LU
(2022)
In Inorganic Chemistry
61(45).
p.18067-18076
- Contribution to journal › Article