Computational Chemistry
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- 2007
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Mark
Reaching the maximum multiplicity of the covalent chemical bond
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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
The charge capacity of the chemical bond
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- Contribution to journal › Article
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Mark
Effects of bulk inversion asymmetry and low interface symmetry on the optical properties of broken-gap heterostructures
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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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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
Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
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- 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
Theoretical Studies of Cytochrome P450
2007)(
- Thesis › Doctoral thesis (compilation)