Browsing 2017 by Subject "density functional theory"

Browsing 2017 by Subject "density functional theory"

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  • Abulyaissova, L. K.; Kenzhetaeva, S. O.; Kasymova, M. S. (MAIK NAUKA/INTERPERIODICA/SPRINGER, 233 SPRING ST, NEW YORK, 2017-06)
    Quantum-chemical simulation of the ground state [the density function B3LYP/6-31G, B3LYP/6- 31G(d), and B3LYP/6-31+G(d,p) and the perturbation theory MP2/6-31G(d) methods] and the transition states [the B3LYP/6-31G(d) ...

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