Lili Cao (Former)

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2023
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 Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
Zhai, Huanchen ; Lee, Seunghoon ; Cui, Zhi Hao ; Cao, Lili ^LU ; Ryde, Ulf ^LU and Chan, Garnet Kin Lic (2023) In Journal of Physical Chemistry A 127(47). p.9974-9984
- Contribution to journal › Article
2022
Mark Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU ; Cao, Lili ^LU and Ryde, Ulf ^LU (2022) In Angewandte Chemie (International edition) 61(39).
- Contribution to journal › Article
2020
Mark What Is the Structure of the E4 Intermediate in Nitrogenase?
Cao, Lili ^LU and Ryde, Ulf ^LU (2020) In Journal of Chemical Theory and Computation 16. p.1936-1952
- Contribution to journal › Article
Mark Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
Cao, Lili ^LU and Ryde, Ulf ^LU (2020) In Journal of Catalysis 391. p.247-259
- Contribution to journal › Article
Mark Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
Cao, Lili ^LU and Ryde, Ulf ^LU (2020) In Acta Crystallographica Section D: Structural Biology 76. p.1145-1156
- Contribution to journal › Article
Mark Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
Cao, Lili ^LU ; Caldararu, Octav ^LU and Ryde, Ulf ^LU (2020) In Journal of Biological Inorganic Chemistry 25(6). p.847-861
- Contribution to journal › Article
Mark Computational Studies of Nitrogenase
Cao, Lili ^LU (2020)
- Thesis › Doctoral thesis (compilation)
Mark N₂H₂ binding to the nitrogenase FeMo cluster studied by QM/MM methods
Cao, Lili ^LU and Ryde, Ulf ^LU (2020) In Journal of Biological Inorganic Chemistry 25(3). p.521-540
- Contribution to journal › Article
2019
Mark Extremely large differences in DFT energies for nitrogenase models
Cao, Lili ^LU and Ryde, Ulf ^LU (2019) In Physical Chemistry Chemical Physics 21(5). p.2480-2488
- Contribution to journal › Article

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