投稿者: 博佐藤
DNAの電子状態計算 [Published online J. Comput. Chem. Jpn., 16, 157-159, by J-STAGE]
[Published online Journal of Computer Chemistry, Japan Vol.16, 157-159, by J-STAGE]
<Title:> DNAの電子状態計算
<Author(s):> 寺前 裕之, 青木 百合子
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> As an electronic structure calculation of the B-type model-DNA, the calculation of (poly-(guanine) poly-(cytosine)) model polymer is performed by means of the ab initio crystal orbital method adapting the screw axis-symmetry which results in great reduction of computational efforts. All sugar backbones and sodium phosphate are included in the calculations. Energy band structures are calculated at the 6-31G level. For a comparison, the calculation without sodium phosphate is also performed. The resultant energy band structure is very different from that of the original one and it should be concluded that the alkali phosphate is necessary to describe the electronic structure of model-DNA.
<Keywords:> Crystal orbital method, Screw-axis symmetry, B-type DNA, Parallel processing, Energy band structure
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0052/_html/-char/ja/
<Title:> DNAの電子状態計算
<Author(s):> 寺前 裕之, 青木 百合子
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> As an electronic structure calculation of the B-type model-DNA, the calculation of (poly-(guanine) poly-(cytosine)) model polymer is performed by means of the ab initio crystal orbital method adapting the screw axis-symmetry which results in great reduction of computational efforts. All sugar backbones and sodium phosphate are included in the calculations. Energy band structures are calculated at the 6-31G level. For a comparison, the calculation without sodium phosphate is also performed. The resultant energy band structure is very different from that of the original one and it should be concluded that the alkali phosphate is necessary to describe the electronic structure of model-DNA.
<Keywords:> Crystal orbital method, Screw-axis symmetry, B-type DNA, Parallel processing, Energy band structure
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0052/_html/-char/ja/
A Molecular Dynamics Study of the Temperature Effects on the Gas-Phase Crystal Growth of C60 Fullerene Molecules [Published online J. Comput. Chem. Jpn., 16, 152-154, by J-STAGE]
植物由来の香料化合物の分類に関する電子状態インフォマティクス研究 [Published online J. Comput. Chem. Jpn., 16, 155-156, by J-STAGE]
[Published online Journal of Computer Chemistry, Japan Vol.16, 155-156, by J-STAGE]
<Title:> 植物由来の香料化合物の分類に関する電子状態インフォマティクス研究
<Author(s):> 杉本 学, 空閑 瞳
<Corresponding author E-Mill:> sugimoto(at)kumamoto-u.ac.jp
<Abstract:> We carried out electronic structure calculations on molecules having scent, and evaluated their electronic descriptors. Based on the calculated descriptors, a correlation between electronic similarities and scents of the molecules was investigated. Through this analysis, we found that a good correlation exists between these characteristics.
<Keywords:> キーワード：電子状態インフォマティクス, 電子的記述子, 電子的類似性, 香り, 香料
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0066/_html/-char/ja/
<Title:> 植物由来の香料化合物の分類に関する電子状態インフォマティクス研究
<Author(s):> 杉本 学, 空閑 瞳
<Corresponding author E-Mill:> sugimoto(at)kumamoto-u.ac.jp
<Abstract:> We carried out electronic structure calculations on molecules having scent, and evaluated their electronic descriptors. Based on the calculated descriptors, a correlation between electronic similarities and scents of the molecules was investigated. Through this analysis, we found that a good correlation exists between these characteristics.
<Keywords:> キーワード：電子状態インフォマティクス, 電子的記述子, 電子的類似性, 香り, 香料
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0066/_html/-char/ja/
メタン活性化を目指したインフォマティクス [Published online J. Comput. Chem. Jpn., 16, 147-148, by J-STAGE]
[Published online Journal of Computer Chemistry, Japan Vol.16, 147-148, by J-STAGE]
<Title:> メタン活性化を目指したインフォマティクス
<Author(s):> 蒲池 高志, 斎藤 雅史, 辻 雄太, 吉澤 一成
<Corresponding author E-Mill:> kamachi(at)fit.ac.jp
<Abstract:> We investigated the C H bond cleavage of methane on various binary alloys using periodic density functional theory (DFT) calculations for catalyst screening. Cohesive energy, which strongly correlates with activation energy and heat of reaction for the C H bond cleavage, was computed for 337 alloys in AFLOW database to enable rapid screening.
<Keywords:> メタン転換触媒, 密度汎関数法, 触媒インフォマティクス
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0058/_html/-char/ja/
<Title:> メタン活性化を目指したインフォマティクス
<Author(s):> 蒲池 高志, 斎藤 雅史, 辻 雄太, 吉澤 一成
<Corresponding author E-Mill:> kamachi(at)fit.ac.jp
<Abstract:> We investigated the C H bond cleavage of methane on various binary alloys using periodic density functional theory (DFT) calculations for catalyst screening. Cohesive energy, which strongly correlates with activation energy and heat of reaction for the C H bond cleavage, was computed for 337 alloys in AFLOW database to enable rapid screening.
<Keywords:> メタン転換触媒, 密度汎関数法, 触媒インフォマティクス
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0058/_html/-char/ja/
III-V族ヘテロ6員環からなるGaPおよびGaNナノ構造体の分子構造と電子構造 [Published online J. Comput. Chem. Jpn., 16, 149-151, by J-STAGE]
[Published online Journal of Computer Chemistry, Japan Vol.16, 149-151, by J-STAGE]
<Title:> III-V族ヘテロ6員環からなるGaPおよびGaNナノ構造体の分子構造と電子構造
<Author(s):> 小路 謙介, 松永 雄樹, 武田 京三郎
<Corresponding author E-Mill:> takeda(at)waseda.jp
<Abstract:> We computationally design GaN and GaP heteroatom nanostructures of nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs), and study the atomistic and electronic structures theoretically. First-principles calculations demonstrate that GaN finite NRBs have a flat molecular plane whereas GaP NRBs break the flatness of the NRB molecular planes. Although an NRG is produced by rolling an NRB (head to tail), the GaP system produces a specific NRG having a “magic ring numbe” whereas the GaN system can freely change the NRG diameter. A NTB stacked by these NRGs has a potential to be a one-dimensional semiconductor having a band gap of 1.5 3 eV and effective mass ratios 0.3 1.7 eV for an electron and a hole.
<Keywords:> GaN, GaP, NRB, NRG, NTB, Electronic and Molecular Structures, First-principles calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0060/_html/-char/ja/
<Title:> III-V族ヘテロ6員環からなるGaPおよびGaNナノ構造体の分子構造と電子構造
<Author(s):> 小路 謙介, 松永 雄樹, 武田 京三郎
<Corresponding author E-Mill:> takeda(at)waseda.jp
<Abstract:> We computationally design GaN and GaP heteroatom nanostructures of nanoribbons (NRBs), nanorings (NRGs), and nanotubes (NTBs), and study the atomistic and electronic structures theoretically. First-principles calculations demonstrate that GaN finite NRBs have a flat molecular plane whereas GaP NRBs break the flatness of the NRB molecular planes. Although an NRG is produced by rolling an NRB (head to tail), the GaP system produces a specific NRG having a “magic ring numbe” whereas the GaN system can freely change the NRG diameter. A NTB stacked by these NRGs has a potential to be a one-dimensional semiconductor having a band gap of 1.5 3 eV and effective mass ratios 0.3 1.7 eV for an electron and a hole.
<Keywords:> GaN, GaP, NRB, NRG, NTB, Electronic and Molecular Structures, First-principles calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0060/_html/-char/ja/
Isospectral Tree Graph を生み出すdormantの発見(II) [Published online J. Comput. Chem. Jpn., 16, 139-140, by J-STAGE]
[Published online Journal of Computer Chemistry, Japan Vol.16, 139-140, by J-STAGE]
<Title:> Isospectral Tree Graph を生み出すdormantの発見(II)
<Author(s):> 細矢 治夫
<Corresponding author E-Mill:> hosoya.haruo(at)ocha.ac.jp
<Abstract:> Although not completed yet, mathematical foundation for the existence and algorithm of finding the dormant tree graphs is being pursued.
<Keywords:> Isospectral tree graph, Characteristic polynomial, Topological index, Hosoya index, Zindex, Z-counting polynomial, Dormant, Sprout
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0070/_html/-char/ja/
<Title:> Isospectral Tree Graph を生み出すdormantの発見(II)
<Author(s):> 細矢 治夫
<Corresponding author E-Mill:> hosoya.haruo(at)ocha.ac.jp
<Abstract:> Although not completed yet, mathematical foundation for the existence and algorithm of finding the dormant tree graphs is being pursued.
<Keywords:> Isospectral tree graph, Characteristic polynomial, Topological index, Hosoya index, Zindex, Z-counting polynomial, Dormant, Sprout
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0070/_html/-char/ja/
First Principles Evolutionary Search for New Electrides along the Dimensionality of Anionic Electrons [Published online J. Comput. Chem. Jpn., 16, 135-138, by J-STAGE]
[Published online Journal of Computer Chemistry, Japan Vol.16, 135-138, by J-STAGE]
<Title:> First Principles Evolutionary Search for New Electrides along the Dimensionality of Anionic Electrons
<Author(s):> Tomofumi TADA, Junjie WANG, Hideo HOSONO
<Corresponding author E-Mill:> tada.t.ae(at)m.titech.ac.jpJanuary
<Abstract:> We propose a unique strategy based on the dimensionality of anionic electrons for new inorganic electride search. We adopted strontium phosphide as the initiator for the evolutionary search, and our evolutionary calculations combined with experimental synthesis found the Sr5P3 is a new one-dimensional electride.
<Keywords:> Electride, Evolutionary search, First principles.
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0067/_html/-char/ja/
<Title:> First Principles Evolutionary Search for New Electrides along the Dimensionality of Anionic Electrons
<Author(s):> Tomofumi TADA, Junjie WANG, Hideo HOSONO
<Corresponding author E-Mill:> tada.t.ae(at)m.titech.ac.jpJanuary
<Abstract:> We propose a unique strategy based on the dimensionality of anionic electrons for new inorganic electride search. We adopted strontium phosphide as the initiator for the evolutionary search, and our evolutionary calculations combined with experimental synthesis found the Sr5P3 is a new one-dimensional electride.
<Keywords:> Electride, Evolutionary search, First principles.
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0067/_html/-char/ja/
フタロシアニン類—フラーレンC60間の距離依存による電子状態の変化 [Published online J. Comput. Chem. Jpn., 16, 144-146, by J-STAGE]
[Published online Journal of Computer Chemistry, Japan Vol.16, 144-146, by J-STAGE]
<Title:> フタロシアニン類—フラーレンC60間の距離依存による電子状態の変化
<Author(s):> 池永 祐乙, 成島 和男, 光井 和輝
<Corresponding author E-Mill:> narushim(at)ube-k.ac.jp
<Abstract:> Recently, renewable energy is attracting attention globally. In Japan today, there is a shift with growing momentum to photovoltaic power generation from thermal power generation, which has heretofore served as the foundation of electrical power generation. We are studying improvement of the photovoltaic conversion efficiency of bulk heterojunction organic thin film solar cells and are preparing a device that requires detailed elucidation of its electronic properties and its mechanism of power generation. Accordingly, we have conducted quantum chemical calculations using a molecular pair of phthalocyanine and fullerene C60 employed as a specimen. Specifically, we have computed charge densities and electron clouds in the ground state while varying the molecular distance to 12 and 24 using the density functional method. Results demonstrate quite high negative charge density in C atoms near phthalocyanine in C60 when the distance between the two molecules is decreased to 12 , with a positive charge density in C atoms on the opposite side of phthalocyanine in C60. Results suggest that many conduction electrons and positive holes, the so-called carriers, are generated in the phthalocyanine – fullerene C60 bimolecular system when the molecular distance is decreased to 12 .
<Keywords:> キーワード：Bulk Hetero Junction, Phthalocyanine, Fullerene, Density Functional Theory, Charge Density
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0064/_html/-char/ja/
<Title:> フタロシアニン類—フラーレンC60間の距離依存による電子状態の変化
<Author(s):> 池永 祐乙, 成島 和男, 光井 和輝
<Corresponding author E-Mill:> narushim(at)ube-k.ac.jp
<Abstract:> Recently, renewable energy is attracting attention globally. In Japan today, there is a shift with growing momentum to photovoltaic power generation from thermal power generation, which has heretofore served as the foundation of electrical power generation. We are studying improvement of the photovoltaic conversion efficiency of bulk heterojunction organic thin film solar cells and are preparing a device that requires detailed elucidation of its electronic properties and its mechanism of power generation. Accordingly, we have conducted quantum chemical calculations using a molecular pair of phthalocyanine and fullerene C60 employed as a specimen. Specifically, we have computed charge densities and electron clouds in the ground state while varying the molecular distance to 12 and 24 using the density functional method. Results demonstrate quite high negative charge density in C atoms near phthalocyanine in C60 when the distance between the two molecules is decreased to 12 , with a positive charge density in C atoms on the opposite side of phthalocyanine in C60. Results suggest that many conduction electrons and positive holes, the so-called carriers, are generated in the phthalocyanine – fullerene C60 bimolecular system when the molecular distance is decreased to 12 .
<Keywords:> キーワード：Bulk Hetero Junction, Phthalocyanine, Fullerene, Density Functional Theory, Charge Density
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0064/_html/-char/ja/
ナイロン6様分子をフタロシアニン類に混入した系における電子状態の考察 [Published online J. Comput. Chem. Jpn., 16, 141-143, by J-STAGE]
[Published online Journal of Computer Chemistry, Japan Vol.16, 141-143, by J-STAGE]
<Title:> ナイロン6様分子をフタロシアニン類に混入した系における電子状態の考察
<Author(s):> 成島 和男, 池永 祐乙, 光井 和輝
<Corresponding author E-Mill:> narushim(at)ube-k.ac.jp
<Abstract:> Since the appearance of bulk heterostructures, organic thin film solar cells have attracted attention as next-generation energy sources. Earlier studies have addressed quantum chemical calculation in an excited state and a ground state of phthalocyanine fullerene bimolecular systems. Phthalocyanines and fullerenes are well known as materials of organic thin film solar cells. Based on these reports, we have devised a new method of manufacturing organic thin film solar cells and have prepared a device incorporating those features. Nevertheless, the device is so soft that it is considered necessary to strengthen the device by incorporating a fibrous substance. This study investigated the effects on its electronic properties of incorporating molecules like nylon 6 into phthalocyanine using quantum chemical calculation. Results demonstrate partial defects in the electron cloud of phthalocyanine molecules, revealing the occurrence of positive holes. These electron cloud defects result from interaction between nylon dimer molecules and phthalocyanine molecules.
<Keywords:> キーワード：Organic thin Film Solar Cell, Molecular Orbital Method, Phthalocyanine, Nylon 6, Charge Density
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0063/_html/-char/ja/
<Title:> ナイロン6様分子をフタロシアニン類に混入した系における電子状態の考察
<Author(s):> 成島 和男, 池永 祐乙, 光井 和輝
<Corresponding author E-Mill:> narushim(at)ube-k.ac.jp
<Abstract:> Since the appearance of bulk heterostructures, organic thin film solar cells have attracted attention as next-generation energy sources. Earlier studies have addressed quantum chemical calculation in an excited state and a ground state of phthalocyanine fullerene bimolecular systems. Phthalocyanines and fullerenes are well known as materials of organic thin film solar cells. Based on these reports, we have devised a new method of manufacturing organic thin film solar cells and have prepared a device incorporating those features. Nevertheless, the device is so soft that it is considered necessary to strengthen the device by incorporating a fibrous substance. This study investigated the effects on its electronic properties of incorporating molecules like nylon 6 into phthalocyanine using quantum chemical calculation. Results demonstrate partial defects in the electron cloud of phthalocyanine molecules, revealing the occurrence of positive holes. These electron cloud defects result from interaction between nylon dimer molecules and phthalocyanine molecules.
<Keywords:> キーワード：Organic thin Film Solar Cell, Molecular Orbital Method, Phthalocyanine, Nylon 6, Charge Density
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0063/_html/-char/ja/
