Computational Chemistry
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- 2017
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Surface forces in electrolytes containing polyions and oppositely charged surfaces
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- Contribution to journal › Scientific review
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Influence of the choice of projection manifolds in the CASPT2 implementation
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- Contribution to journal › Article
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QM/MM Study of the Conversion of Oxophlorin into Verdoheme by Heme Oxygenase
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- Contribution to journal › Article
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Ultrafast Electron Dynamics in Solar Energy Conversion
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- Contribution to journal › Article
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Mark
The electronic structure of negatively charged fullerenes : From monomers to dimers
2017) International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 1906.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Theoretical study of the effect of π+-π+ association in imidazolium ionic liquids at charged interfaces
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- Contribution to journal › Article
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Mark
In Search of the reason for the breathing effect of MIL53 metal-organic framework : An ab initio multiconfigurational study
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- Contribution to journal › Article
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Assembling oppositely charged lock and key responsive colloids: A mesoscale analog of adaptive chemistry
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- Contribution to journal › Article
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Bovine β-casein has a polydisperse distribution of equilibrium micelles
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- Contribution to journal › Article
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Effect of the protein ligand in DMSO reductase studied by computational methods
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- Contribution to journal › Article