Computational Chemistry
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- 2006
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Fast noniterative orbital localization for large molecules
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- Contribution to journal › Article
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Surface forces in solutions containing semiflexible polymers
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- Contribution to journal › Article
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Surface transition in athermal polymer solutions
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- Contribution to journal › Letter
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Ion adsorption and Lamellar-Lamellar transitions in charged bilayer systems
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- Contribution to journal › Article
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Quantum chemistry predicts multiply bonded diuranium compounds to be stable
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- Contribution to journal › Article
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The structures of frataxin oligomers reveal the mechanism for the delivery and detoxification of iron
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- Contribution to journal › Article
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Ligand affinities predicted with the MM/PBSA method: Dependence on the simulation method and the force field
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- Contribution to journal › Article
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How accurate is the CASPT2 method?
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- Contribution to journal › Article
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Surface charge density and electrokinetic potential of highly charged minerals: Experiments and Monte Carlo simulations on calcium silicate hydrate
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- Contribution to journal › Article
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A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry
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- Contribution to journal › Article