Computational Chemistry
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- 2018
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Ionic liquid interface at an electrode : Simulations of electrochemical properties using an asymmetric restricted primitive model
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- Contribution to journal › Article
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Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2′-bipyridine)(CN)4]2-
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- Contribution to journal › Article
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Can MM/GBSA calculations be sped up by system truncation?
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- Contribution to journal › Article
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The effect of the relative permittivity on the tactoid formation in nanoplatelet systems. A combined computer simulation, SAXS, and osmotic pressure study
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- Contribution to journal › Article
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Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking
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- Contribution to journal › Article
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Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i
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- Contribution to journal › Article
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New compact density matrix averaged ANO basis sets for relativistic calculations
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- Contribution to journal › Article
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Total Description of Intrinsic Amphiphile Aggregation : Calorimetry Study and Molecular Probing
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- Contribution to journal › Article
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Molecular mechanism of lytic polysaccharide monooxygenases
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- Contribution to journal › Article
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Hydrodynamic trapping measures the interaction between membrane-associated molecules
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- Contribution to journal › Article