Computational Chemistry
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- 2022
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Mark
Interactions between conducting surfaces in salt solutions
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- Contribution to journal › Article
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Mark
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
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- Contribution to journal › Article
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Mark
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
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- Contribution to journal › Article
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Mark
Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
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- Contribution to journal › Article
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Mark
From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
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- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C–H bond order parameters and effective correlation times in a POPC-GM3 bilayer
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- Contribution to journal › Article
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Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
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- Contribution to journal › Article
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Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
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- Contribution to journal › Article
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Mark
Assessing the structural and dynamical properties of concentrated solutions of the disordered proteins Histatin 5 and its tandem repeat
2022)(
- Thesis › Doctoral thesis (compilation)
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Mark
Towards a multiconfigurational description of the electronic structure in solids
2022)(
- Thesis › Doctoral thesis (compilation)