Computational Chemistry
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- 2007
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Mark
Surface forces at restricted equilibrium, in solutions containing finite or infinite semiflexible polymers
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- Contribution to journal › Article
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Mark
Planar or nonplanar: What is the structure of urea in aqueous solution?
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- Contribution to journal › Article
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Mark
Gauge-origin independent magnetizabilities from hybrid quantum mechanics/molecular mechanics models: Theory and applications to liquid water
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- Contribution to journal › Article
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Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
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- Contribution to journal › Article
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Mark
Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions
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- Contribution to journal › Article
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Mark
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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- Contribution to journal › Article
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Mark
Dynamics of water molecules in the active-site cavity of human cytochromes P450
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- Contribution to journal › Article
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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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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
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Mark
Theoretical Studies of Cytochrome P450
2007)(
- Thesis › Doctoral thesis (compilation)