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Journal of Computer Chemistry-Japan最新文献

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First-Principles Calculations of Stability, Electronic Structure, and Sorption Properties of Nanoparticle Systems 纳米粒子系统稳定性、电子结构和吸附性能的第一性原理计算
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-08-28 DOI: 10.2477/jccj.2021-0028
G. V. Huerta, Yusuke Nanba, N. Zulkifli, D. S. R. Rocabado, Takayoshi Ishimoto, M. Koyama
{"title":"First-Principles Calculations of Stability, Electronic Structure, and Sorption Properties of Nanoparticle Systems","authors":"G. V. Huerta, Yusuke Nanba, N. Zulkifli, D. S. R. Rocabado, Takayoshi Ishimoto, M. Koyama","doi":"10.2477/jccj.2021-0028","DOIUrl":"https://doi.org/10.2477/jccj.2021-0028","url":null,"abstract":"a Research Initiative for Supra Materials, Shinshu University b Department of Hydrogen Energy Systems, Graduate School of Engineering, Kyushu University c Graduate School of Nanobioscience, Yokohama City University d Graduate School of Advanced Science and Engineering, Hiroshima University e Open Innovation Institute, Kyoto University *koyama_michihisa@shinshu-u.ac.jp, koyama.michihisa.5k@kyoto-u.ac.jp","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49164172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Communicating Computational Science Online 在线交流计算科学
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/JCCJ.2021-0023
Y. Honma
{"title":"Communicating Computational Science Online","authors":"Y. Honma","doi":"10.2477/JCCJ.2021-0023","DOIUrl":"https://doi.org/10.2477/JCCJ.2021-0023","url":null,"abstract":"As COVID-19 continues to spread, most of the science events in Japan have been canceled, postponed or held online. I will introduce that the public events and gatherings of the Society of Computer Chemistry of Japan are also limited, and describe the importance of digital content and social media collaboration, which is also intended to raise public awareness of the role of computational science.","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69047643","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Assignment of the First 275-nm Absorption System of Phenyl Isocyanate by Quantum-Chemistry Calculation 苯基异氰酸酯第一个275nm吸收体系的量子化学计算
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0051
Yuto Naganuma, Daisuke Ishibashi, K. Okuyama
{"title":"Assignment of the First 275-nm Absorption System of Phenyl Isocyanate by Quantum-Chemistry Calculation","authors":"Yuto Naganuma, Daisuke Ishibashi, K. Okuyama","doi":"10.2477/jccj.2021-0051","DOIUrl":"https://doi.org/10.2477/jccj.2021-0051","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The Correlation between Similarity of Amino Acid Interaction Potentials and Structure Similarity 氨基酸相互作用势相似性与结构相似性的关系
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2022-0003
Chieko Terashima, Y. Tanida, Toshio Manabe, Hiroyuki Sato
{"title":"The Correlation between Similarity of Amino Acid Interaction Potentials and Structure Similarity","authors":"Chieko Terashima, Y. Tanida, Toshio Manabe, Hiroyuki Sato","doi":"10.2477/jccj.2022-0003","DOIUrl":"https://doi.org/10.2477/jccj.2022-0003","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048204","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Change of Weighted Network Structure of Elastomer during Uniaxial Elongation 弹性体在单轴拉伸过程中加权网络结构的变化
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0040
Mariko I. Ito, Yoshifumi Amamoto, T. Ohnishi
{"title":"Change of Weighted Network Structure of Elastomer during Uniaxial Elongation","authors":"Mariko I. Ito, Yoshifumi Amamoto, T. Ohnishi","doi":"10.2477/jccj.2021-0040","DOIUrl":"https://doi.org/10.2477/jccj.2021-0040","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Approaches to molecular dynamics calculations from mathematics / mathematical sciences 数学/数学科学中的分子动力学计算方法
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0043
Ryoya Fukasaku, Yoshihiro Mizoguchi, S. Higai
{"title":"Approaches to molecular dynamics calculations from mathematics / mathematical sciences","authors":"Ryoya Fukasaku, Yoshihiro Mizoguchi, S. Higai","doi":"10.2477/jccj.2021-0043","DOIUrl":"https://doi.org/10.2477/jccj.2021-0043","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048452","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Data Scientific Study on Allosteric Regulation of Hemoglobin -The Role of Chloride Ion in Quaternary Structural Change- 血红蛋白变构调节的数据科学研究——氯离子在四级结构变化中的作用
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0045
Miho Tanaka, Yume Takahashi, Keishi Takami, Y. Kitamura, M. Nagaoka
{"title":"Data Scientific Study on Allosteric Regulation of Hemoglobin -The Role of Chloride Ion in Quaternary Structural Change-","authors":"Miho Tanaka, Yume Takahashi, Keishi Takami, Y. Kitamura, M. Nagaoka","doi":"10.2477/jccj.2021-0045","DOIUrl":"https://doi.org/10.2477/jccj.2021-0045","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048494","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Analysis of COVID-19 Mortality in Japan byUsing Support Vector Machine 基于支持向量机的日本COVID-19死亡率分析
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/JCCJ.2020-0030
K. Tanabe, Takahiro Suzuki
{"title":"Analysis of COVID-19 Mortality in Japan byUsing Support Vector Machine","authors":"K. Tanabe, Takahiro Suzuki","doi":"10.2477/JCCJ.2020-0030","DOIUrl":"https://doi.org/10.2477/JCCJ.2020-0030","url":null,"abstract":"To look for factors of the COVID-19 spreading in the whole world currently, an empirical study has been tried by using a multi-regression analysis for mortality rates of 47 prefectures as an objective variable, and various indices as the explanatory variables. A support vector machine method was applied to deal with a nonlinear relationship between objective and explanatory variables, and a sensitivity analysis was applied to search the factors of the COVID-19 mortality. Welfare, urbanization, poverty rate, service industry, and sex ratio were obtained as dangerous factors which increase mortality, while single-person households, meals, and sleep were obtained as defensing factors which decrease mortality. Novel and useful knowledge for prevention measure of the COVID-19 was obtained: three factors of urbanization, service industry, and single-person household relating to the Three Cs contribute largest to the mortality, and two factors of welfare and poverty rate, reflecting the reality' of the poor people also contribute.","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69047225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Random Forest Analysis of X-ray Diffraction and Scattering Data on Crystalline Polymer 结晶聚合物x射线衍射和散射数据的随机森林分析
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0042
Kazuki Takahashi, Yoshifumi Amamoto, Hiroteru Kikutake, Mariko I. Ito, A. Takahara, T. Ohnishi
{"title":"Random Forest Analysis of X-ray Diffraction and Scattering Data on Crystalline Polymer","authors":"Kazuki Takahashi, Yoshifumi Amamoto, Hiroteru Kikutake, Mariko I. Ito, A. Takahara, T. Ohnishi","doi":"10.2477/jccj.2021-0042","DOIUrl":"https://doi.org/10.2477/jccj.2021-0042","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048443","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Development of Quantum Algorithm qUCC-LR for Excited-State Calculation Using Dynamic Polarizability 基于动态极化计算激发态的量子算法qUCC-LR的发展
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2022-0007
Tomoya Takanashi, Takeshi Yoshikawa, Hiromi Nakai
{"title":"Development of Quantum Algorithm qUCC-LR for Excited-State Calculation Using Dynamic Polarizability","authors":"Tomoya Takanashi, Takeshi Yoshikawa, Hiromi Nakai","doi":"10.2477/jccj.2022-0007","DOIUrl":"https://doi.org/10.2477/jccj.2022-0007","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048539","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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