Computational Chemistry
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- 2011
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Mark
On the Convergence of QM/MM Energies
(
- Contribution to journal › Article
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Mark
Anisotropic electric fluctuations in polar liquids under spherical confinement
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- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
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Mark
Simulations of Simple Fluids and Surface Forces
2011)(
- Thesis › Doctoral thesis (compilation)
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Mark
Structure and Phase Behavior of Protein Solutions
2011)(
- Thesis › Doctoral thesis (compilation)
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Mark
C-S-H/solution interface: Experimental and Monte Carlo studies
(
- Contribution to journal › Article
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Mark
Dipolar Order in Molecular Fluids: II. Molecular Influence
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- Contribution to journal › Article
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Mark
Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface
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- Contribution to journal › Article
- 2010
-
Mark
Utilizing high performance computing for chemistry: parallel computational chemistry
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- Contribution to journal › Article
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Mark
Functionally Relevant Interplay between the Fe(4)S(4) Cluster and CN(-) Ligands in the Active Site of [FeFe]-Hydrogenases.
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- Contribution to journal › Article
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Mark
Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
(
- Contribution to journal › Article