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Structural, electronic and optical properties of some oligo-phenylenes
(Materials Science Forum, 2006)
Using semi-empirical quantum mechanic (AMI, ZINDO/S) and ab-initio Hartree-Fock (HF) calculations we investigated selected structural, electronic and vibrational properties of phenylene-based oligomers from biphenyl P2P ...
Changes in structure and properties of oligophenylenes under selected external influences
(Materials Science Forum, 2007)
Effects induced by uniaxial compression and external electric field in P2P to P6P oligophenylene molecules are investigated by versatile calculations. In this way some useful relations between particular values of compression ...