Car-Parrinello Molecular Dynamics study of the three dimensional crystalline regions of the emeraldine base II polymer; comparison with structural information obtained from experimental X-ray diffraction spectra and with calculations performed on an isolated infinite chain of the emeraldine base polymer. Environmental interchain effects are thus highlighted.
C. Cavazzoni, R. Colle, R. Farchioni, G. Grosso (2004). "3-D structure of Emeraldine base polymers by Car-Parrinello molecular dynamics". PRAGUE : Institute of Physics, 2004.
"3-D structure of Emeraldine base polymers by Car-Parrinello molecular dynamics"
COLLE, RENATO;
2004
Abstract
Car-Parrinello Molecular Dynamics study of the three dimensional crystalline regions of the emeraldine base II polymer; comparison with structural information obtained from experimental X-ray diffraction spectra and with calculations performed on an isolated infinite chain of the emeraldine base polymer. Environmental interchain effects are thus highlighted.File in questo prodotto:
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