投稿者: 博佐藤

[Advanced Published online Journal of Computer Chemistry, Japan, by J-STAGE]
<Title:> 可視光の衛星画像の海面の色相変化を用いた広域海洋汚染の調査方法の開発
<Author(s):> 神部　順子, 小原　裕二, 青山　智夫, 長嶋　雲兵
<Corresponding author E-Mill:> nagashima(at)j-focus.or.jp
<Abstract:> 可視光の衛星画像を新たな環境科学の研究資料及び教材とするための解析手法を開発した．環境の異変は特に微細な色相の変化に現れるので，色相とコントラストの強調法を新たに開発し, その手法を用いて2018年1月のタンカーSanchi号の沈没事故後のひまわり8号撮影の衛星写真を解析したところ，海中に投棄された凝縮物(Condensate)の影響は見いだせなかったが，重油と考えられる海面の黒色帯が存在することが分かった．また東シナ海の富栄養化が日本の排他的経済水域(Exclusive Economic Zone: EEZ)近くまで及んでいること，時にはその海水の一部が九州西岸に到達することが分かった．
<Keywords:> satellite image, sea hue, marine pollution, marine eutrophication, tanker accident
<URL:> https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2018-0014/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 158-159, by J-STAGE]
<Title:> 計算機化学を用いたムライト結晶の構造異常の研究2
<Author(s):> 鈴木　泰地, 長島　啓, 中嶋　義晴, 内田　希
<Corresponding author E-Mill:> s153242(at)stn.nagaokaut.ac.jp
<Abstract:> The purpose of this study is to clarify the regularity of occupancy hidden in the bi-occupied site by Al or Si of mullite crystal．Many mullite models with different atom arrangement were prepared and their stability was examined after performed structural relaxation calculations．The peak intensities of pair correlation function for metal atoms changed with the composition．From the three-view drawings of oxygen vacancy sites，it is suggested that when the oxygen vacancies aligned on the c axis, the crystal structure becomes unstable．
<Keywords:> mullite, crystal structure, structural relaxation calculation, distribution of oxygen vacancy, random arrangement
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0017/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 153-154, by J-STAGE]
<Title:> [M(dmso)₆][BPh₄]₂錯体[M=Co(II), Zn(II)]の結晶相転移と配座解析
<Author(s):> 崎山　博史, 三橋　了爾, 御厨　正博, 脇　克志
<Corresponding author E-Mill:> saki(at)sci.kj.yamagata-u.ac.jp
<Abstract:> Based on the conformational analysis for an octahedral zinc(II) complex cation, [Zn(dmso)₆]²⁺ (dmso: dimethylsulfoxide), the crystal-to-crystal phase transition behavior of [Co(dmso)₆][BPh₄]₂ and [Zn(dmso)₆][BPh₄]₂ was discussed.
<Keywords:> コバルト(II)錯体, 亜鉛(II)錯体, 結晶相転移, 配座解析, 配座異性体
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0019/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 150-152, by J-STAGE]
<Title:> フェルラ酸のフリーラジカル消去能に関する理論的研究
<Author(s):> 寺前　裕之, 玄　美燕, 山下　司, 高山　淳, 岡﨑　真理, 坂本　武史
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> Ferulic acid is known to have strong antioxidant properties. In the present study, we have investigated the electronic structures of Ferulic acid and its radical extracting the hydrogen atom from its phenolic hydroxyl group. We have discussed the relation of the results with the radical scavenging activity using the DPPH reagent measured by Xuan et al. We have found that the total energies of Ferulic acid derivatives and its radical species made from removing the hydrogen radical from the phenolic hydroxy group have the relation with the IC₅₀ values. The orbital energies of the radical species also have the relation with the IC₅₀ values. The deep learning study with the random forest model suggests that the contribution from α-SOMO and α-LUMO energies is important.
<Keywords:> KeywordsFerulic acid, Radical scavenging activity, Hamiltonian algorithm, Molecular orbital method, Machine learning, Random forest model
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0018/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 155-157, by J-STAGE]
<Title:> Soft Crystal Force Field for Reproducing the Crystal Structures of Aryl Gold Isocyanide Complexes
<Author(s):> Naofumi NAKAYAMA, Shigeaki OBATA, Yoshikazu HORI, Hitoshi GOTO, Tomohiro SEKI, Hajime ITO
<Corresponding author E-Mill:> gotoh(at)tut.jp
<Abstract:> Force field parameters around Au atom that have been lacking in standard parameter set of the MMFF94s were temporarily determined to reproduce the molecular crystal structure of phenyl(phenylisocyanide)gold(I) complex by classical force field calculations. It was confirmed that two polymorphic forms optimized by CONFLEX software with these parameters are in good agreement with the experimental structures. Application of the parameters to other derivatives also gives good results but the Au..Au distances in some crystal structures are longer than those of the experimental. Therefore, further optimization of these parameters will be required.
<Keywords:> Soft crystal, Aryl gold isocyanide complex, Force field, Crystal structure optimization, Root-mean-square deviation
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0031/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 147-149, by J-STAGE]
<Title:> FMOプログラムABINIT-MPのOakforest-PACS上での多層並列化と性能評価
<Author(s):> 渡邊　啓正, 佐藤　伸哉, 坂倉　耕太, 齊藤　天菜, 望月　祐志
<Corresponding author E-Mill:> hi-watanabe(at)hpc.co.jp
<Abstract:> The Oakforest-PACS (OFP) system is a many-core type supercomputer with Intel’s Knights Landing (KNL) processors. In this paper, we report the performance of fragment molecular orbital (FMO) calculations with the ABINIT-MP program (to which a three-layer parallelization was made recently) on the OFP system. The effect of hyper-threading in KNL is addressed as well.
<Keywords:> Fragment molecular orbital, FMO, ABINIT-MP, Many-core, Parallelization, Performance benchmark
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0023/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 142-143, by J-STAGE]
<Title:> GAPシステムを用いるベンゼン異性体の数え上げの簡略化
<Author(s):> 藤田　眞作
<Corresponding author E-Mill:> shinsaku_fujita(at)nifty.com
<Abstract:> After the development of a GAP command for calculating cycle indices with chirality fittingness (CICFs), benzene derivatives have been enumerated as 3D molecular entities.
<Keywords:> benzene derivatives, enumeration, proligand method, GAP syste
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0015/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 144-146, by J-STAGE]
<Title:> FMO計算-粗視化シミュレーション連携手法の開発と応用
<Author(s):> 奥脇　弘次, 土居　英男, 望月　祐志, 小沢　拓, 泰岡　顕治, 福澤　薫
<Corresponding author E-Mill:> okuwaki(at)rikkyo.ac.jp
<Abstract:> We have been developing a combination scheme of fragment molecular orbital (FMO) calculations and dissipative particle dynamics (DPD) simulations in order to predict the structure of functional materials. FMO-DPD simulations for polymer electrolyte membrane, lipid membrane, and protein model were conducted using in-house automatic parameter determination software.
<Keywords:> FMO-DPD Simulation, Fragment Molecular Orbital Method, Polymer Electrolyte Membrane, Lipid Membrane
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0020/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 138-141, by J-STAGE]
<Title:> Regioselectivity of H₂ Adsorption on Ga₂O₃ Surface Based on Vibronic Coupling Density Analysis
<Author(s):> Wataru OTA, Kentaro TERAMURA, Saburo HOSOKAWA, Tsunehiro TANAKA, Tohru SATO
<Corresponding author E-Mill:> tsato(at)scl.kyoto-u.ac.jp
<Abstract:> Regioselectivity of H₂ adsorption on the Ga₂O₃ surface is investigated using the vibronic coupling density (VCD) as a reactivity index. The cluster model of Ga₂O₃ surface obtained by Step-by-Step Hydrogen-Terminated (SSHT) approach is employed. The VCD analysis shows that H₂ is dissociatively adsorbed as H⁺ on the Lewis basic O atoms and as H^– on the adjacent Ga atoms. The heterolytic dissociation implies that the H^– atom bonded to the Ga atom is a reductant responsible for photocatalytic reduction of CO₂ to CO.
<Keywords:> Regioselectivity, Cluster model, Vibronic coupling density
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0033/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.17, 124-126, by J-STAGE]
<Title:> ポテンシャルエネルギー曲面の交差構造に関する理論的研究
<Author(s):> 稲森　真由, 五十幡　康弘, 王　祺, 中井　浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> The crossing of potential energy surfaces plays an important role in photo-decay processes and photochemical reactions. The energies and geometries of the crossing points have been reported for various molecules using quantum chemical calculations. In this research, excitation energy components of uracil are investigated to understand the characteristics of the crossing points. We revealed that the HOMO-LUMO exchange integral becomes approximately zero at the minimum energy conical intersection between S₀ and S₁ states. Furthermore, it was found that the HOMO-LUMO gap is close to the HOMO-LUMO Coulomb integral at the crossing structures.
<Keywords:> Conical intersection, Intersystem crossing, Frozen orbital analysis, Excitation energy component, Exchange integral
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0021/_article/-char/ja/