Computational Chemistry
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- 2009
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Mark
An improved method to predict the entropy term with the MM/PBSA approach.
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- Contribution to journal › Article
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On the coupling of intermolecular polarization and repulsion through pseudo-potentials
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- Contribution to journal › Article
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Association and electrostatic steering of alpha-lactalbumin-lysozyme heterodimers
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- Contribution to journal › Article
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Polyelectrolyte-protein complexation driven by charge regulation
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- Contribution to journal › Article
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Conformational dependence of charges in protein simulations
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- Contribution to journal › Article
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Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model
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- Contribution to journal › Article
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Influence of the [2Fe](H) Subcluster Environment on the Properties of Key Intermediates in the Catalytic Cycle of [FeFe] Hydrogenases: Hints for the Rational Design of Synthetic Catalysts
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- Contribution to journal › Article
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Density fitting with auxiliary basis sets from Cholesky decompositions
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- Contribution to journal › Article
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Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As MF3 Molecules
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(21). p.6064-6069(
- Contribution to journal › Article
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Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2
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- Contribution to journal › Article