Computational Chemistry
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- 2023
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Mark
Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
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- Contribution to journal › Article
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Mark
From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
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- Chapter in Book/Report/Conference proceeding › Book chapter
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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
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