Computational Chemistry
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- 2007
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Repulsion between oppositely charged macromolecules or particles
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- Contribution to journal › Article
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Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)
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- Contribution to journal › Article
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Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2
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- Contribution to journal › Article
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Basic statistics and variational concepts behind the reverse Monte Carlo technique
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- Contribution to journal › Article
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Ab initio characterization of C-5
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- Contribution to journal › Article
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Prediction and rationalization of the pH dependence of the activity and stability of family 11 xylanases
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- Contribution to journal › Article
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Theoretical predictions of the coordination of water to the polar headgroup of dimethyldodecylamine-N-oxide
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- Contribution to journal › Article
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p-Benzoquinone in aqueous solution: Stark shifts in spectra, asymmetry in solvent structure
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- Contribution to journal › Article
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Surface forces at restricted equilibrium, in solutions containing finite or infinite semiflexible polymers
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- Contribution to journal › Article
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Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions
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- Contribution to journal › Article