Computational Chemistry
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- 2007
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Mark
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
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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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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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Mark
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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Mark
Theoretical predictions of the coordination of water to the polar headgroup of dimethyldodecylamine-N-oxide
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- Contribution to journal › Article
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Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane
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- Contribution to journal › Article
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Repulsion between oppositely charged macromolecules or particles
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- Contribution to journal › Article
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Unbiased auxiliary basis sets for accurate two-electron integral approximations
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- Contribution to journal › Article
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Surface forces at restricted equilibrium, in solutions containing finite or infinite semiflexible polymers
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- Contribution to journal › Article