Computational Chemistry
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- 2007
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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
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
New Approaches to Large-Scale Electronic Structure Calculations
2007)(
- Thesis › Doctoral thesis (compilation)
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Mark
Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6420-6424(
- 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
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
Calculated reaction cycle of cytochrome c oxidase
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- Contribution to journal › Article
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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
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Mark
Reaching the maximum multiplicity of the covalent chemical bond
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- Contribution to journal › Article