Macromol. Theory Simul. 9∕2013

Macromol. Theory Simul. 9∕2013

Cover: p‐Cresol chains are analyzed by a new method referred to as molecular‐cluster‐assembly. Molecular structures from top and side views are comprised of spirals and open‐rings and found to have minimum energies. It is shown that the dissociation energy of the hydrogen atom located inside the com...

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Veröffentlicht in:Macromolecular theory and simulations 2013-11, Vol.22 (9), p.439-439
Hauptverfasser: Ho, Shirun, Aoyagi, Mutsumi
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container_title Macromolecular theory and simulations
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creator Ho, Shirun
Aoyagi, Mutsumi
description Cover: p‐Cresol chains are analyzed by a new method referred to as molecular‐cluster‐assembly. Molecular structures from top and side views are comprised of spirals and open‐rings and found to have minimum energies. It is shown that the dissociation energy of the hydrogen atom located inside the composite structure increases as compared to that of the first hydrogen atom surrounded by less neighboring oxygen atoms. Further details can be found in the article by S. Ho,* M. Aoyagi on page 443.
doi_str_mv 10.1002/mats.201370025
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title Macromol. Theory Simul. 9∕2013
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