Computational Chemistry
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- 2018
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Molecular mechanism of lytic polysaccharide monooxygenases
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- Contribution to journal › Article
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QM/MM study of the reaction mechanism of sulfite oxidase
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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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A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
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- Contribution to journal › Article
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FeII Hexa N-Heterocyclic Carbene Complex with a 528 ps Metal-To-Ligand Charge-Transfer Excited-State Lifetime
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- Contribution to journal › Article
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Aggregate Size Dependence of Amyloid Adsorption onto Charged Interfaces
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- Contribution to journal › Article
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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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Utilizing Coarse-Grained Modeling and Monte Carlo Simulations to Evaluate the Conformational Ensemble of Intrinsically Disordered Proteins and Regions
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- Contribution to journal › Article
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Tracking the picosecond deactivation dynamics of a photoexcited iron carbene complex by time-resolved X-ray scattering
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- Contribution to journal › Article
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Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
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- Contribution to journal › Article