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Molecular quantum similarity of enantiomers of amino acids
(2005) p.P88-P88 -
High-speed calculation of AIM charges through the electronegativity equalization method
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- Journal Article
- A1
- open access
Density functional theory as a tool for the structure determination of radiation-induced bioradicals
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Reactivity indices for radical reactions involving polyaromatics
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Similarity and chirality : quantum chemical study of dissimilarity of enantiomers
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Ab initio study of the binding of Trichostatin A (TSA) in the active site of Histone Deacetylase Like Protein (HDLP)
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Regio- and stereoisomeric composition of the product mixture in the Diels-Adler reaction of dicyclopentadiene with bicylcononadiene : a NMR and DFT quantum chemical investigation
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The electronegativity equalization method, II : applicability of different atomic charge schemes
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The electronegativity equalization method, I : parametrization and validation for atomic charge calculations
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An ab initio study of the interaction of SCN- with a silver electrode: The prediction of vibrational frequencies.