Computational Chemistry
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- 2004
-
Mark
On the Effects of Spin-Orbit Coupling on Molecular Properties: Dipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States
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- Chapter in Book/Report/Conference proceeding › Book chapter
- 2003
-
Mark
The ground state potential for the chromium dimer revisited.
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- Contribution to journal › Article
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Mark
The Electronic Spectrum of Re2Cl82-: A Theoretical Study
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- Contribution to journal › Article
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Mark
II: Properties of Diatomic and Triatomic Molecules. A theoretical study of the X 6Σ+, A 6Σ+, and 6Δ states of CrH
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- Contribution to journal › Article
-
Mark
On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt
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- Contribution to journal › Article
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Mark
Metal ion enhanced binding of amd3100 to asp-262 in the cxcr4 receptor.
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- Contribution to journal › Article
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Mark
Importance of proximal hydrogen bonds in haem proteins.
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- Contribution to journal › Article
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Mark
Density functional studies of solvation forces in hard sphere polymer solutions confined between adsorbing walls. I. Solvent effects and dependence on surface potential range.
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- Contribution to journal › Article
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Mark
A Mesoscopic Model for Protein-Protein Interactions in Solution
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- Contribution to journal › Article
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Mark
An accurate quartic force field and fundamental frequencies for the ozonide anion.
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- Contribution to journal › Article