Computational Chemistry
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- 2006
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Mark
Carbon nanorings: A challenge to theoretical chemistry
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- Contribution to journal › Article
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A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)
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- Contribution to journal › Article
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Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
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- Contribution to journal › Article
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The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of iron
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- Contribution to journal › Article
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Repulsion between oppositely charged surfaces in multivalent electrolytes
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- Contribution to journal › Article
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Origin invariant approaches to the calculation of two-photon circular dichroism
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- Contribution to journal › Article
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Comparison of overlap-based models for approximating the exchange-repulsion energy
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- Contribution to journal › Article
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Surface forces mediated by charged polymers: Effects of intrinsic chain stiffness
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- Contribution to journal › Article
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Implicit versus explicit solvent in free energy calculations of enzyme catalysis: Methyl transfer catalyzed by catechol O-methyltransferase
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- Contribution to journal › Article
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Surface forces in solutions containing semiflexible polymers
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- Contribution to journal › Article