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- 2003
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Mark
Conversion of homocysteine to methionine by methionine synthase: a density functional study.
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- Contribution to journal › Article
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Mark
Ab initio MP2 and DFT study of the thermal Syn elimination reaction in ethyl formate
2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(10). p.1651-1654(
- Contribution to journal › Article
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Mark
Quantum refinement - a combination of quantum chemistry and protein crystallography.
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- Contribution to journal › Scientific review
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Mark
Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations
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- Contribution to journal › Article
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Mark
Study of the hydroxyl ion in water. A combined quantum chemical and statistical mechanical treatment.
2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(26). p.5217-5222(
- Contribution to journal › Article
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Mark
Phenyl versus ethyl transfer in the addition of organozinc reagents to aldehydes: A theoretical study
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- Contribution to journal › Article
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Mark
Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
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- Contribution to journal › Article
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Mark
Lactam hydrolysis catalyzed by mononuclear metallo-beta-lactamases: A density functional study
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- Contribution to journal › Article
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Mark
Quantum Chemistry Can Locally Improve Protein Crystal Structures
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- Contribution to journal › Article
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Mark
The allyl radical revisited: A theoretical study of the electronic spectrum.
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- Contribution to journal › Article