Computational Chemistry
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- 2007
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Basic statistics and variational concepts behind the reverse Monte Carlo technique
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- Contribution to journal › Article
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Ab initio characterization of C-5
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General transition-state force field for cytochrome p450 Hydroxylation
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Implications of a high dielectric constant in proteins
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Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations
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Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
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- Contribution to journal › Article
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A simple correlation-corrected theory of systems described by screened Coulomb interactions
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Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements
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Dynamics of water molecules in the active-site cavity of human cytochromes P450
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How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(39). p.9890-9900(
- Contribution to journal › Article