{"title":"Materials Curation®: Material Search with Multidisciplinary Use of Scientific Principles","authors":"M. Yoshitake","doi":"10.2477/jccj.2020-0004","DOIUrl":"https://doi.org/10.2477/jccj.2020-0004","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"19 1","pages":"36-42"},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69045668","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}
{"title":"Precise Measurement of Anomalous Magnetic Moment of Muon","authors":"T. Mibe","doi":"10.2477/JCCJ.2020-0025","DOIUrl":"https://doi.org/10.2477/JCCJ.2020-0025","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"19 1","pages":"64-70"},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69047160","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}
Y. Hori, Toshiya Suetake, T. Ida, M. Mizuno, Y. Shigeta
{"title":"Proton Conduction Mechanism in Proton-Conducting PVPA-xIm Composites Investigated by Theoretical Approaches","authors":"Y. Hori, Toshiya Suetake, T. Ida, M. Mizuno, Y. Shigeta","doi":"10.2477/JCCJ.2020-0028","DOIUrl":"https://doi.org/10.2477/JCCJ.2020-0028","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"19 1","pages":"131-132"},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69047215","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}
Y. Mochizuki, Kota Sakakura, Hiromasa Watanabe, Koji Okuwaki, Koichiro Kato, Naoki Watanabe, Yoshio Okiyama, Kaori Fukuzawa, T. Nakano
{"title":"Development Status of ABINIT-MP in 2020","authors":"Y. Mochizuki, Kota Sakakura, Hiromasa Watanabe, Koji Okuwaki, Koichiro Kato, Naoki Watanabe, Yoshio Okiyama, Kaori Fukuzawa, T. Nakano","doi":"10.2477/JCCJ.2021-0015","DOIUrl":"https://doi.org/10.2477/JCCJ.2021-0015","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048023","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}
Mizuki Ikehara, N. Uchida, Yuuki Iwami, Masaya Kato, T. Kanno
{"title":"Judgment of Graphite Structure of Flake Graphite Cast Iron by Artificial Intelligence","authors":"Mizuki Ikehara, N. Uchida, Yuuki Iwami, Masaya Kato, T. Kanno","doi":"10.2477/JCCJ.2021-0017","DOIUrl":"https://doi.org/10.2477/JCCJ.2021-0017","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"19 1","pages":"167-168"},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048038","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}
Pub Date : 2020-01-01DOI: 10.2477/jccj.foreword_19-2
M. Koyama
{"title":"Envisaging The Society of Computer Chemistry, Japan in the Post-COVID-19 World","authors":"M. Koyama","doi":"10.2477/jccj.foreword_19-2","DOIUrl":"https://doi.org/10.2477/jccj.foreword_19-2","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"19 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69060618","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}
Pub Date : 2020-01-01DOI: 10.7449/2019mst/2019/mst_2019_804_805
M. Shinohara, N. Uchida
{"title":"Evaluation for the Quality of Flake Graphite Cast Iron and Spheroidal Graphite Cast Iron by Tapping Test with Using Artificial Intelligence","authors":"M. Shinohara, N. Uchida","doi":"10.7449/2019mst/2019/mst_2019_804_805","DOIUrl":"https://doi.org/10.7449/2019mst/2019/mst_2019_804_805","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71337929","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}
M. Hiraishi, K. Kojima, H. Okabe, A. Koda, R. Kadono, K. Ide, S. Matsuishi, H. Kumomi, T. Kamiya, H. Hosono
{"title":"Study of the Electronic State of Hydrogen by a Combination of the Muon as Pseudo Hydrogen and First-Principles Calculation","authors":"M. Hiraishi, K. Kojima, H. Okabe, A. Koda, R. Kadono, K. Ide, S. Matsuishi, H. Kumomi, T. Kamiya, H. Hosono","doi":"10.2477/JCCJ.2020-0018","DOIUrl":"https://doi.org/10.2477/JCCJ.2020-0018","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"19 1","pages":"106-114"},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69046791","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}
We implemented the picture change correction method for two-electron Coulomb interaction and density operator, which was based on the in fi nite-order two-component method with the local unitary transformation, to the GAMESS program. Numerical assessments for molecules containing heavy element con fi rmed the accuracies and e ffi ciencies of the implementation. Furthermore, the comparison with several types of treatments indicated that whole picture change corrections of one- and two-electron operators and the density operator are necessary for accurate two-component density functional theory calculations.
{"title":"Implementation of Picture Change Corrected Density Functional Theory Based on Infinite-Order Two-Component Method to GAMESS Program","authors":"Chinami Takashima, Junji Seino, H. Nakai","doi":"10.2477/JCCJ.2021-0002","DOIUrl":"https://doi.org/10.2477/JCCJ.2021-0002","url":null,"abstract":"We implemented the picture change correction method for two-electron Coulomb interaction and density operator, which was based on the in fi nite-order two-component method with the local unitary transformation, to the GAMESS program. Numerical assessments for molecules containing heavy element con fi rmed the accuracies and e ffi ciencies of the implementation. Furthermore, the comparison with several types of treatments indicated that whole picture change corrections of one- and two-electron operators and the density operator are necessary for accurate two-component density functional theory calculations.","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69047285","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}
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