Computational Chemistry
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- 2009
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Mark
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
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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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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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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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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
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Density functional theories of surface interactions in salt solutions
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- Contribution to journal › Article
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Theoretical study of the chemiluminescent decomposition of dioxetanone.
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- Contribution to journal › Article
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QM/MM study of the insertion of metal ion into protoporphyrin IX by ferrochelatase
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- Contribution to journal › Article
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How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations
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- Contribution to journal › Article