Computational Chemistry
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- 2003
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Phenyl versus ethyl transfer in the addition of organozinc reagents to aldehydes: A theoretical study
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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(
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Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
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Lactam hydrolysis catalyzed by mononuclear metallo-beta-lactamases: A density functional study
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Conversion of homocysteine to methionine by methionine synthase: a density functional study.
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Relativistic and correlated calculations on the ground and excited states of ThO.
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Metal binding to Bacillus subtilis ferrochelatase and interaction between metal sites.
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Depletion and structural forces in confined polyelectrolyte solutions
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An automatic method to generate force-field parameters for hetero-compounds.
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Quantum Chemistry Can Locally Improve Protein Crystal Structures
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