{"title":"Simulation of Molecular Motion under the Oscillation of Electromagnetic Field in the Microwave Band","authors":"Jun-Ichi Sugiyama, M. Yoneya","doi":"10.2477/jccj.2021-0035","DOIUrl":"https://doi.org/10.2477/jccj.2021-0035","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"32 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048317","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":"Visualization of Orbitals (11) ― Formation of Molecular Orbitals from the Interference of Atomic Orbitals","authors":"S. Tokita","doi":"10.2477/jccj.2021-0021","DOIUrl":"https://doi.org/10.2477/jccj.2021-0021","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":"69047592","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":"Development of the Electronic Structure Calculation using Imaginary Time Evolution","authors":"Qinlin Wang, Y. Zempo","doi":"10.2477/jccj.2021-0032","DOIUrl":"https://doi.org/10.2477/jccj.2021-0032","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":"69047866","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}
Yohei Utsumi, Daiki Umeda, Koji Okuwaki, S. Obata, N. Nakayama, Hitoshi Goto, T. Furuishi, Kaori Fukuzawa, E. Yonemochi
{"title":"Improving the Accuracy of Crystal Structure Prediction Using FMO Crystal Energy: An Example of Target XXIII","authors":"Yohei Utsumi, Daiki Umeda, Koji Okuwaki, S. Obata, N. Nakayama, Hitoshi Goto, T. Furuishi, Kaori Fukuzawa, E. Yonemochi","doi":"10.2477/jccj.2021-0041","DOIUrl":"https://doi.org/10.2477/jccj.2021-0041","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":"69048435","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":"Theoretical Prediction of the Redox Potential of Catechins with First Principle Calculation","authors":"Lian Duan, Yukari Takano, Y. Shigeta","doi":"10.2477/jccj.2022-0002","DOIUrl":"https://doi.org/10.2477/jccj.2022-0002","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":"69048151","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":"Simulation Study of the Stability of Heat Shock Protein 90 (HSP90) and Co-chaperone p23 Complex","authors":"L. Matsukura, Naoyuki Miyashita","doi":"10.2477/jccj.2021-0044","DOIUrl":"https://doi.org/10.2477/jccj.2021-0044","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"16 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69048489","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}
A program for fully automatic conversion of line plots in scientific papers into numerical data has been developed. By the conversion of image data into numerical data, users can treat so-called 'spectra' such as X-ray photoelectron spectra and optical absorption spectra in their purpose, plotting them in different ways such as inverse of wave number, subtracting them from users' data, and so forth. This article reports details of the program consisting of many parts, with several deep-learning models with different functions, elimination of literal characters, color separation, etc. Most deep-learning models achieve accuracy higher than 95%. The usability is demonstrated with some examples.
{"title":"Program for Automatic Numerical Conversion of a Line Graph (Line Plot)","authors":"M. Yoshitake, Takashi Kono, Suguru Kadohira","doi":"10.2477/jccj.2020-0002","DOIUrl":"https://doi.org/10.2477/jccj.2020-0002","url":null,"abstract":"A program for fully automatic conversion of line plots in scientific papers into numerical data has been developed. By the conversion of image data into numerical data, users can treat so-called 'spectra' such as X-ray photoelectron spectra and optical absorption spectra in their purpose, plotting them in different ways such as inverse of wave number, subtracting them from users' data, and so forth. This article reports details of the program consisting of many parts, with several deep-learning models with different functions, elimination of literal characters, color separation, etc. Most deep-learning models achieve accuracy higher than 95%. The usability is demonstrated with some examples.","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"41 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69045610","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":"Electron State Effects on The Formation Process of Muonic Atom","authors":"K. Ninomiya","doi":"10.2477/JCCJ.2020-0012","DOIUrl":"https://doi.org/10.2477/JCCJ.2020-0012","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"19 1","pages":"87-93"},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69046105","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}
Alkali metal clusters with an unpaired electron can be periodically arranged in a body-centered cubic structure in sodalite, a type of aluminosilicate zeolite, to form a Mott insulator accompanied with an antiferromagnetic ordering. This system does not contain any magnetic elements and is a novel magnetic system in which the magnetic order is realized by alkali metal s-electrons. In order to investigate the origin of the s-electron magnetism in detail, we present examples of studies using muon spin rotation/relaxation (μSR), synchrotron radiation Mössbauer spectroscopy, and neutron diffraction techniques. The spatial expansion of the s-electron wave functions of the nanoclusters with increasing alkali metal content has been directly observed by these experimental methods. This enhances the exchange interaction and increases the transition temperature (Néel temperature). A very simple model material of the MottHubbard system is realized in s-electrons. We also point out that there are great expectations for the future contribution of computer science to this material system, especially to μSR experiments.
{"title":"Antiferromagnetic Orderings of Alkali-metal Nanoclusters Arrayed in Sodalite Crystal Studied by μSR and Other Microscopic Probes","authors":"T. Nakano","doi":"10.2477/JCCJ.2020-0020","DOIUrl":"https://doi.org/10.2477/JCCJ.2020-0020","url":null,"abstract":"Alkali metal clusters with an unpaired electron can be periodically arranged in a body-centered cubic structure in sodalite, a type of aluminosilicate zeolite, to form a Mott insulator accompanied with an antiferromagnetic ordering. This system does not contain any magnetic elements and is a novel magnetic system in which the magnetic order is realized by alkali metal s-electrons. In order to investigate the origin of the s-electron magnetism in detail, we present examples of studies using muon spin rotation/relaxation (μSR), synchrotron radiation Mössbauer spectroscopy, and neutron diffraction techniques. The spatial expansion of the s-electron wave functions of the nanoclusters with increasing alkali metal content has been directly observed by these experimental methods. This enhances the exchange interaction and increases the transition temperature (Néel temperature). A very simple model material of the MottHubbard system is realized in s-electrons. We also point out that there are great expectations for the future contribution of computer science to this material system, especially to μSR experiments.","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":"69047129","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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