Computational Chemistry
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- 2023
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Mark
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
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- Contribution to journal › Article
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Mark
N2 binding to the E0–E4 states of nitrogenase
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- Contribution to journal › Article
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Mark
Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
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- Contribution to journal › Article
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Mark
Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
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- Contribution to journal › Article
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Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
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Mark
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
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- Contribution to journal › Article
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Mark
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
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- Contribution to journal › Article
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Mark
Histidine oxidation in lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
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- Contribution to journal › Article
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Mark
Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
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- Contribution to journal › Article