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- 2008
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Mark
The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
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- Contribution to journal › Article
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Mark
On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.
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- Contribution to journal › Article
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Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
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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
- 2007
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Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
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- Contribution to journal › Article
- 2006
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Mark
Comparison of overlap-based models for approximating the exchange-repulsion energy
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- Contribution to journal › Article
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Mark
Ligand affinities predicted with the MM/PBSA method: Dependence on the simulation method and the force field
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- Contribution to journal › Article
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Mark
Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase
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- Contribution to journal › Article