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- Journal Article
- A1
- open access
Density functional theory study of La2Ce2O7 : disordered fluorite versus pyrochlore structure
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DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV
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Introducing BSSE as an extra energy term in molecular dynamics
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Selective transformation of 2-halomethyl-2-methylaziridines to functionalized aziridines and azetidines
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- Conference Paper
- C3
- open access
Peptide deamidation : effect of neighboring residues
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A study of the effect of electron donating and electron withdrawing groups on the catalytic performance of V-MIL-47
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Molecular modeling of enantioselective catalysis in chiral MOFs
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Constant load testing with in-situ hydrogen charging on martensitic ultra
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First principle kinetic studies of zeolite-catalyzed methylation reactions
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Assessment of periodic and cluster-in-vacuo models for first principles calculation of EPR parameters of paramagnetic defects in crystals: Rh2+ defects in NaCl as case study