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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A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
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- Contribution to journal › Article
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Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
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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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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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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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Experimental and theoretical evidence of overcharging of calcium silicate hydrate
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- Contribution to journal › Article
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Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
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- Contribution to journal › Scientific review
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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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Multiconfigurational quantum chemical methods for molecular systems containing actinides
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- Contribution to journal › Scientific review