Computational Chemistry
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- 2007
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Repulsion between oppositely charged macromolecules or particles
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- Contribution to journal › Article
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Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)
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- Contribution to journal › Article
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Implications of a high dielectric constant in proteins
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- Contribution to journal › Article
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Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2
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- Contribution to journal › Article
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Basic statistics and variational concepts behind the reverse Monte Carlo technique
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- Contribution to journal › Article
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Ab initio characterization of C-5
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- Contribution to journal › Article
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Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
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- Contribution to journal › Article
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A simple correlation-corrected theory of systems described by screened Coulomb interactions
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- Contribution to journal › Article
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Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases
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- Contribution to journal › Article
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Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations
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- Contribution to journal › Article