Computational Chemistry
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- 2011
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Mark
Dressed counterions: Polyvalent and monovalent ions at charged dielectric interfaces
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- Contribution to journal › Article
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Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions
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- Contribution to journal › Article
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Arguments for a narrow species concept in Rubus sect. Corylifolii
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- Contribution to journal › Article
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Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique
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- Contribution to journal › Article
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Probing the Effects of One-Electron Reduction and Protonation on the Electronic Properties of the Fe-S Clusters in the Active-Ready Form of [FeFe]-Hydrogenases. A QM/MM Investigation.
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- Contribution to journal › Article
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Mark
Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
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- Contribution to journal › Article
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How to Select Active Space for Multiconfigurational Quantum Chemistry?
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- Contribution to journal › Article
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Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
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- Contribution to journal › Article
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Protein adsorption and complement activation for di-block copolymer nanoparticles
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- Contribution to journal › Article
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Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings
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- Contribution to journal › Article