Lili Cao (Former)
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- 2023
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Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
(
- Contribution to journal › Article
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Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
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- Contribution to journal › Article
- 2022
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Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
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- Contribution to journal › Article
- 2020
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Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
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- Contribution to journal › Article
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Mark
Computational Studies of Nitrogenase
2020)(
- Thesis › Doctoral thesis (compilation)
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Mark
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
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- Contribution to journal › Article
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Mark
What Is the Structure of the E4 Intermediate in Nitrogenase?
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- Contribution to journal › Article
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Mark
Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand
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- Contribution to journal › Article
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Mark
Quantum refinement with multiple conformations : Application to the P-cluster in nitrogenase
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- Contribution to journal › Article
- 2019
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Mark
Extremely large differences in DFT energies for nitrogenase models
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- Contribution to journal › Article
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Mark
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement
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- Contribution to journal › Article
- 2018
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Mark
On the difference between additive and subtractive QM/MM calculations
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- Contribution to journal › Article
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Mark
Quantum Refinement Does Not Support Dinuclear Copper Sites in Crystal Structures of Particulate Methane Monooxygenase
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- Contribution to journal › Article
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Mark
Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
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- Contribution to journal › Article
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Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
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- Contribution to journal › Article
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Mark
Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
(
- Contribution to journal › Article
- 2017
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Mark
Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement
(
- Contribution to journal › Article