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Bernd Ensing

University of Amsterdam

97

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Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks

2021 Journal of Chemical Theory and Computation
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Bayesian optimization of comprehensive two-dimensional liquid chromatography separations.

2021 Journal of Chromatography A
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Strong Reduction of the Chain Rigidity of Hyaluronan by Selective Binding of Ca2+ Ions

2021 Macromolecules
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Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study.

2020 Physical Chemistry Chemical Physics
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Frontiers in Multiscale Modelling of Photoreceptor Proteins.

2020 Photochemistry and Photobiology
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Hydration interactions beyond the first solvation shell in aqueous phenolate solution.

2020 Physical Chemistry Chemical Physics
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Peptide Side-COOH Groups Have Two Distinct Conformations under Bio-Relevant Conditions

2020 Journal of Physical Chemistry Letters
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Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study

2020 Journal of Physical Chemistry A
- Mojgan Heshmat
- Bernd Ensing
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A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands

2020 New Journal of Chemistry
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Strong reduction of the chain rigidity of hyaluronan by selective binding of Ca2+ ions

2020 bioRxiv
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