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.

"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.
Abstract Book, 20th General Conference of the EPS Condensed Matter Division
141
141
C. Cavazzoni; R. Colle; R. Farchioni; G. Grosso
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/122848
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