Computational Chemistry
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- 2015
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Mark
Cellulose-Water Interactions: Effect of electronic polarizability
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- Contribution to journal › Article
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Luscus: molecular viewer and editor for MOLCAS.
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- Contribution to journal › Article
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Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
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- Contribution to journal › Article
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Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
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- Contribution to journal › Article
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Molecular Dynamics Simulations of NaCl Permeation in Bihydrated Montmorillonite Inter layer Nanopores
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- Contribution to journal › Article
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Mark
A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W
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- Contribution to journal › Article
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Iron sensitizer converts light to electrons with 92% yield.
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- Contribution to journal › Article
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Mark
Reactivity, swelling and aggregation of mixed-size silicate nanoplatelets
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- Contribution to journal › Article
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D-A(1)-D-A(2) Copolymers with Extended Donor Segments for Efficient Polymer Solar Cells
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- Contribution to journal › Article
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Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach.
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- Contribution to journal › Article