Computational Chemistry
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- 2011
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Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
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- Contribution to journal › Article
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Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
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- Contribution to journal › Article
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Investigation at Residue Level of the Early Steps during the Assembly of Two Proteins into Supramolecular Objects
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- Contribution to journal › Article
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Targeting Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures
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- Contribution to journal › Article
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The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
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- Contribution to journal › Article
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Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
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- Contribution to journal › Article
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Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
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- Contribution to journal › Article
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Classical van der Waals interactions between spherical bodies of dipolar fluid
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- Contribution to journal › Article
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Conformational Dependence of Isotropic Polarizabilities
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- Contribution to journal › Article
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Equation of State of Colloidal Dispersions.
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- Contribution to journal › Article