Computational Chemistry
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- 2008
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Mark
The crystal structure of peroxymyoglobin generated through cryoradiolytic reduction of myoglobin compound III during data collection
(
- Contribution to journal › Article
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Mark
Simulations of surface forces in polyelectrolyte solutions.
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- Contribution to journal › Article
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Mark
Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
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- Contribution to journal › Article
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Mark
Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
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- Contribution to journal › Article
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Mark
Accuracy of typical approximations in classical models of intermolecular polarization
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- Contribution to journal › Article
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Mark
Development and Application of a First Principle Molecular Model for Solvent Effects
2008)(
- Thesis › Doctoral thesis (compilation)
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Mark
Polymer Mediated Surface Forces
2008)(
- Thesis › Doctoral thesis (monograph)
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Mark
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
2008) p.27-56(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO(2) and Cu(2)O(2) systems.
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- Contribution to journal › Article
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Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
(
- Contribution to journal › Article