Computational Chemistry
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- 2007
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Mark
Formation of ferroelectric domains observed in simulation of droplets of dipolar particles
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- Contribution to journal › Article
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Mark
Polyelectrolytes. Physicochemical Aspects and Biological Significance
2007) p.1-39(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6383-6387(
- Contribution to journal › Article
- 2006
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Mark
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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Mark
Carbon nanorings: A challenge to theoretical chemistry
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- Contribution to journal › Article
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Mark
Density functional theory for flexible and semiflexible polymers of infinite length
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- Contribution to journal › Article
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Mark
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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Mark
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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Mark
Surface forces mediated by charged polymers: Effects of intrinsic chain stiffness
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- Contribution to journal › Article
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Mark
Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
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- Contribution to journal › Article