Computational Chemistry
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- 2021
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Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
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- Contribution to journal › Article
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Orientational arrest in dense suspensions of elliptical particles under oscillatory shear flows
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- Contribution to journal › Article
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QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
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- Contribution to journal › Article
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Microsecond Photoluminescence and Photoreactivity of a Metal-Centered Excited State in a Hexacarbene-Co(III) Complex
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- Contribution to journal › Article
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Charge Interactions in a Highly Charge-Depleted Protein
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- Contribution to journal › Article
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Engineering the Oxidative Potency of Non-Heme Iron(IV) Oxo Complexes in Water for C-H Oxidation by a cis Donor and Variation of the Second Coordination Sphere
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- Contribution to journal › Article
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Estimating the accuracy of calculated electron paramagnetic resonance hyperfine couplings for a lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions
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- Contribution to journal › Article
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The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
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- Contribution to journal › Article
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Two-Substrate Glyoxalase i Mechanism : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article