Computational Chemistry
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- 2013
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Mark
Charge regulation in biomolecular solution.
(
- Contribution to journal › Scientific review
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Mark
Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
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- Contribution to journal › Article
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Mark
Conformation sensitive charge transport in conjugated polymers
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- Contribution to journal › Article
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Mark
Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
(
- Contribution to journal › Article
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Mark
Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules
(
- Contribution to journal › Article
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Mark
Monte carlo simulations of parallel charged platelets as an approach to tactoid formation in clay.
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- Contribution to journal › Article
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Mark
A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
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- Contribution to journal › Article
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Mark
Polyelectrolyte Adsorption on Solid Surfaces: Theoretical Predictions and Experimental Measurements
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- Contribution to journal › Article
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Mark
Dissociation of water molecules after O1s→4a1 excitation
2013) ECAMP11(
- Contribution to conference › Abstract
- 2012
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Mark
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
(
- Contribution to journal › Article