Computational Chemistry
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- 2008
-
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
-
Mark
Polymer Mediated Surface Forces
2008)(
- Thesis › Doctoral thesis (monograph)
- 2007
-
Mark
Multiconfigurational quantum chemical methods for molecular systems containing actinides
(
- Contribution to journal › Scientific review
-
Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
(
- Contribution to journal › Article
-
Mark
Interactions between charged surfaces immersed in a polyelectrolyte solution
(
- Contribution to journal › Article
-
Mark
Simulations and density functional calculations of surface forces in the presence of semiflexible polymers
(
- Contribution to journal › Article
-
Mark
The role of axial ligands for the structure and function of chlorophylls
(
- Contribution to journal › Article
-
Mark
A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
(
- Contribution to journal › Article
-
Mark
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
(
- Contribution to journal › Scientific review
-
Mark
Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane
(
- Contribution to journal › Article