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- 2009
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Mark
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
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- Contribution to journal › Article
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Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.
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- Contribution to journal › Article
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Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach
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- Contribution to journal › Article
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Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches (dagger).
2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(52). p.14760-14765(
- Contribution to journal › Article
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Efficient solution of the self-consistent field theory for block copolymer fluids displaying Schulz-Flory polydispersity
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- Contribution to journal › Article
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On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution.
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- Contribution to journal › Article
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Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
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- Contribution to journal › Article
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Conformational entropy changes upon lactose binding to the carbohydrate recognition domain of galectin-3.
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- Contribution to journal › Article
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Colloidal interactions in thermal and athermal polymer solutions: The Derjaguin approximation, and exact results for mono- and polydisperse ideal chains
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- Contribution to journal › Article
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Long-Ranged Attractive Forces Induced by Adsorbed Dendrimers: Direct Force Measurements and Computer Simulations
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- Contribution to journal › Article