Computational Chemistry
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- 2005
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Mark
A comparative reactivity study of microperoxidases based on hemin, mesohemin and deuterohemin
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- Contribution to journal › Article
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The coordination of uranyl in water: A combined quantum chemical and molecular simulation study
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- Contribution to journal › Article
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Mark
Multiconfigurational Quantum Chemistry
2005)(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Perspectives in Calculations on Excited State in Molecular Systems
2005)(
- Chapter in Book/Report/Conference proceeding › Book chapter
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Mark
New relativistic ANO basis sets for transition metal atoms
2005) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 109(29). p.6575-6579(
- Contribution to journal › Article
- 2004
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Mark
Collisional properties of trapped cold chromium atoms
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- Contribution to journal › Article
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Mark
The role of electrostatic interactions in calmodulin-peptide complex formation
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- Contribution to journal › Article
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2MOLCAS as a development platform for quantum chemistry software
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- Contribution to journal › Article
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Surface forces in polymer fluids: A comparison between simulations and density functional theory
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- Contribution to journal › Article
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On the role of the axial ligand in heme proteins: a theoretical study
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- Contribution to journal › Article