TY - GEN
T1 - Elongation method applied to aperiodic systems- Random polypeptides, high spin alignment, polymer in solvent, and DNA
AU - Aoki, Yuriko
AU - Gu, F. L.
AU - Orimoto, Yuuichi
AU - Suhai, S.
AU - Imamura, A.
PY - 2007/1/1
Y1 - 2007/1/1
N2 - A theoretical method, which makes us possible to efficiently obtain the electronic states of random polymers by combining oligomers at a time, is proposed. This technique is developed at the both levels of semi-empirical method by incorporating it into MOPAC and ab initio method into GAMESS program packages. The reliability and the efficiency of this method are confirmed by applying mostly to aperiodic systems such as random polypeptides, open-shell system with spin helix, polythiophenes in solvent, and DNA.
AB - A theoretical method, which makes us possible to efficiently obtain the electronic states of random polymers by combining oligomers at a time, is proposed. This technique is developed at the both levels of semi-empirical method by incorporating it into MOPAC and ab initio method into GAMESS program packages. The reliability and the efficiency of this method are confirmed by applying mostly to aperiodic systems such as random polypeptides, open-shell system with spin helix, polythiophenes in solvent, and DNA.
UR - http://www.scopus.com/inward/record.url?scp=84961978307&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84961978307&partnerID=8YFLogxK
U2 - 10.1063/1.2826999
DO - 10.1063/1.2826999
M3 - Conference contribution
AN - SCOPUS:84961978307
SN - 9780735404779
T3 - AIP Conference Proceedings
SP - 120
EP - 137
BT - Computational Methods in Science and Engineering - Theory and Computation
PB - American Institute of Physics Inc.
T2 - 5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
Y2 - 25 September 2007 through 30 September 2007
ER -