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Various Au I , Au II , Au III , and Au I -dimer complexes were probed using density-functional theory (DFT), specifically the B3PW91 hybrid functional, and relativistic effective core potentials. The research aimed to investigate the photophysical properties of gold complexes, and inspect the factors that influence the geometry and bonding properties of gold compounds...
Counterion effects on nonlinear optical (NLO) properties of transition metal metalates are studied using a supermolecule approach by surrounding [MO 4 ] q− with alkali metal cations (A + ) 4 (A=Li,Na,K). Computational results show that counterion interaction effects on the NLO properties are large and highly dependent on the separation distances between the counterions...
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