Browsing by Author "Chattaraj, Pratim K."
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- ItemSome novel molecular frameworks involving representative elements(2012) Chakraborty, Arindam; Bandaru, Sateesh; Das, Ranjita; Duley, Soma; Giri, Santanab; Goswami, Koushik; Mondal, Sukanta; Pan, Sudip; Sen, Soumya; Chattaraj, Pratim K.Several new molecular frameworks with interesting structures, based on clusters of main group elements have been studied at different levels of theory with various basis sets. Conceptual density functional theory based reactivity descriptors and nucleus independent chemical shift provide important insights into their bonding, reactivity, stability and aromaticity.
- ItemThe Woodward-Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory(2012) Geerlings, Paul; Ayers, Paul W.; Toro Labbé, Alejandro; Chattaraj, Pratim K.; De Proft, Frank
- ItemTheoretical study of the trans-N2H2 -> cis-N2H2 and F2S2 -> FSSF reactions in gas and solution phases(2002) Chattaraj, Pratim K.; Pérez, Patricia; Zevallos Dávila, Jenny Janet; Toro Labbé, Alejandro