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Gibbs energy minimization in gas + liquid + solid systems

13 years 4 months ago

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Denton S. Ebel, Mark S. Ghiorso, Richard O. Sack, ...

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Stabilization in neutral bicyclic sulfoxide compounds

13 years 4 months ago

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: Density Functional Theory (DFT) calculations at the B3LYP/6-31+G

Redouan El-Bergmi, José Antonio Dobado Jime...

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Ab initio simulation of chemical shift effects from metal ion binding in Bacitracin A

13 years 4 months ago

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Finn Drabløs

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Universal solvation model based on conductor-like screening model

13 years 4 months ago

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Derek M. Dolney, Gregory D. Hawkins, Paul Winget, ...

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Local deformations of polymers with nonplanar rigid main-chain internal coordinates

13 years 4 months ago

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Aaron R. Dinner

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Comparison of Hartree-Fock and Kohn-Sham determinants as wave functions

13 years 4 months ago

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Petr Bou

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