Browsing Makale Koleksiyonu by Author "Avci, D; Basoglu, A; Atalay, Y"

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Effects of Different Basis Sets and Donor-Acceptor Groups on Linear and Second-Order Nonlinear Optical Properties and Molecular Frontier Orbital Energies

Avcı, Davut; Başoğlu, Adil; Atalay, Yusuf (WILEY-BLACKWELL, 2011)

The calculation of molecular hyperpolarizability, molecular frontier orbital energies of some donor-acceptor oxadiazoles (5a-f, 8a-f, and 9a-f) have been investigated using ab initio methods and different basis sets. Ab ...