Chemical hardness and density functional theory
نویسندگان
چکیده
منابع مشابه
Effect of B12N12 junction on the energetic and chemical features of PATO: A density functional theory investigation
In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...
متن کاملEffect of B12N12 junction on the energetic and chemical features of PATO: A density functional theory investigation
In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...
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Since its formal inception in 1964-1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-c...
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ژورنال
عنوان ژورنال: Journal of Chemical Sciences
سال: 2005
ISSN: 0253-4134,0973-7103
DOI: 10.1007/bf02708340