Browsing by Author "be9614bf-8908-45a2-900e-9ec94f1a5178"
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Echegaray, Eleonora; Rabi, Sandra; Cárdenas, Carlos; Zadeh, Farnaz Heidar; Rabi, Nataly; Lee, Sungmin; Anderson, James S.; Toro Labbé, Alejandro; Ayers, Paul W. (Springer Verlag, 2014)A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions ...
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Cuevas Saavedra, Rogelio; Chakraborty, Debajit; Rabi, Sandra; Cárdenas Valencia, Carlos; Ayers, Paul W. (American Chemical Society, 2012)Nonlocal exchange-correlation energy functionals are constructed using the accurate model exchange-correlation hole for the uniform electron gas developed by Gori-Giorgi and Perdew. The exchange-correlation hole is constrained ...