Computational Chemistry
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- 2007
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Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
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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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Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane
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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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Unbiased auxiliary basis sets for accurate two-electron integral approximations
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- Contribution to journal › Article
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Mark
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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General transition-state force field for cytochrome p450 Hydroxylation
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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