Computational Chemistry
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- 2008
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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
Accuracy of typical approximations in classical models of intermolecular polarization
(
- Contribution to journal › Article
-
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
Polymer Mediated Surface Forces
2008)(
- Thesis › Doctoral thesis (monograph)
-
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
- 2007
-
Mark
Interactions between charged surfaces immersed in a polyelectrolyte solution
(
- Contribution to journal › Article
-
Mark
Multiconfigurational quantum chemical methods for molecular systems containing actinides
(
- Contribution to journal › Scientific review
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Mark
The role of axial ligands for the structure and function of chlorophylls
(
- Contribution to journal › Article
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Mark
Simulations and density functional calculations of surface forces in the presence of semiflexible polymers
(
- Contribution to journal › Article
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Mark
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
(
- Contribution to journal › Scientific review