Computational Chemistry
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- 2023
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Mark
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article
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Mark
Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
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- Contribution to journal › Article
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Mark
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
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- Contribution to journal › Debate/Note/Editorial
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Mark
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
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- Contribution to journal › Article
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Mark
Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
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- Contribution to journal › Article
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Mark
Ground State Configurations and Metastable Phases of Charged Linear Rods
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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
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
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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
N2 binding to the E0–E4 states of nitrogenase
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- Contribution to journal › Article