Computational Chemistry
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- 2011
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A classical density functional theory of ionic liquids.
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- Contribution to journal › Article
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The transition from a molecular to a continuum solvent in electrical double layers showing ion-ion correlation effects.
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- Contribution to journal › Article
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A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
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- Contribution to journal › Article
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Dipolar Order in Molecular Fluids: I. Toward an Understanding
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Calculation of the Molecular and Atomic Properties of Selected Anions in Water.
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- Contribution to journal › Article
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Mechanistic and Physiological Implications of the Interplay among Iron-Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective
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- Contribution to journal › Article
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Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration
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- Contribution to journal › Article
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A unified treatment of polar solvation using electrostatic fluctuations
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- Contribution to journal › Article
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Isocyanide in Biochemistry? A Theoretical Investigation of the Electronic Effects and Energetics of Cyanide Ligand Protonation in [FeFe]-Hydrogenases
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- Contribution to journal › Article
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Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA.
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- Contribution to journal › Article