学術雑誌論文 結晶軌道法によるDNAのHartree-Fock計算の試み
ケッショウ キドウホウ ニヨル DNA ノ Hartree-Fock ケイサン ノ ココロミ
An Attempt at Theoretical Calculation of Electronic Structure of model-DNA

寺前, 裕之  ,  青木, 百合子

15 ( 6 )  , pp.219 - 220 , 2017-01 , 日本コンピュータ化学会
ISSN:1347176713473824
NII書誌ID(NCID):AA11657986
内容記述
As an attempt at the electronic structure calculations of the B-type model-DNA, (poly-(guanine) poly-(cytosine)) model polymers is performed by means of ab initio crystal orbital method adapting the screw axis-symmetry which results in great reduction of computational efforts. All sugar backbones and ions are included in the calculations. Energy band structures are calculated at 3-21G and 6-31G levels. The effective mass of hole shows a relatively large value while that of electron shows a smaller value which suggests electron conduction in the DNA backbones.
日本コンピュータ化学会2016 秋季年会精選論文特集号
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http://libir.josai.ac.jp/il/user_contents/02/G0000284repository/pdf/JOS-jccj.2016-0057.pdf

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