Computational Chemistry
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- 2022
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Mark
QM/MM Study of Partial Dissociation of S2B for the E2 Intermediate of Nitrogenase
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- Contribution to journal › Article
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Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
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- Contribution to journal › Article
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Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
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- Contribution to journal › Article
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A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions
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- Contribution to journal › Article
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Anion-cation contrast of small molecule solvation in salt solutions
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- Contribution to journal › Article
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Electro-mechanically switchable hydrocarbons based on [8]annulenes
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- Contribution to journal › Article
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Modeling of inorganic ions in aqueous solution
2022)(
- Thesis › Doctoral thesis (compilation)
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Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
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- Contribution to journal › Article
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Bone mineral : A trojan horse for bone cancers. Efficient mitochondria targeted delivery and tumor eradication with nano hydroxyapatite containing doxorubicin
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- Contribution to journal › Article
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Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
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- Contribution to journal › Article