Computational Chemistry
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- 2007
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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
(
- Contribution to journal › Article
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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
Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(20). p.4199-4210(
- Contribution to journal › Article
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Mark
Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes
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- Contribution to journal › Article
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Mark
The 5f(3) manifold of the free-ion U3+ : Ab initio calculations
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- Contribution to journal › Article
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Mark
Simulations of the absorption and fluorescence of indole in aqueous solution and at a nonpolar/polar interface
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(42). p.10468-10477(
- 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
Theoretical Studies of Cytochrome P450
2007)(
- Thesis › Doctoral thesis (compilation)
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Mark
Calculated reaction cycle of cytochrome c oxidase
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- Contribution to journal › Article