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Simulation of Molecular Motion under the Oscillation of Electromagnetic Field in the Microwave Band 微波波段电磁场振荡下分子运动的模拟
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0035
Jun-Ichi Sugiyama, M. Yoneya
{"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}
引用次数: 0
Visualization of Orbitals (11) ― Formation of Molecular Orbitals from the Interference of Atomic Orbitals 轨道可视化（11）——原子轨道干涉形成分子轨道
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0021
S. Tokita
{"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}
引用次数: 0
Development of the Electronic Structure Calculation using Imaginary Time Evolution 利用假想时间演化发展电子结构计算
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0032
Qinlin Wang, Y. Zempo
{"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}
引用次数: 0
Improving the Accuracy of Crystal Structure Prediction Using FMO Crystal Energy: An Example of Target XXIII 利用FMO晶体能量提高晶体结构预测的精度:以靶靶为例
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0041
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}
引用次数: 0
Theoretical Prediction of the Redox Potential of Catechins with First Principle Calculation 用第一性原理计算对儿茶素氧化还原电位的理论预测
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2022-0002
Lian Duan, Yukari Takano, Y. Shigeta
{"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}
引用次数: 0
Simulation Study of the Stability of Heat Shock Protein 90 (HSP90) and Co-chaperone p23 Complex 热休克蛋白90 (HSP90)及其协同伴侣蛋白p23复合物稳定性的模拟研究
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0044
L. Matsukura, Naoyuki Miyashita
{"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}
引用次数: 0
Program for Automatic Numerical Conversion of a Line Graph (Line Plot) 折线图（折线图）的自动数值转换程序
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2020-01-01 DOI: 10.2477/jccj.2020-0002
M. Yoshitake, Takashi Kono, Suguru Kadohira
{"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}
引用次数: 1
The Multiple Representation of Protein Sequence MotifsUsing Sequence Binary Decision Diagrams 基于序列二元决策图的蛋白质序列基序的多重表示
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2020-01-01 DOI: 10.2477/jccj.2019-0028
Kohei Yamato, Kato Hiroaki, Tetsuo Katsuragi, Yoshimasa Takahashi
{"title":"The Multiple Representation of Protein Sequence MotifsUsing Sequence Binary Decision Diagrams","authors":"Kohei Yamato, Kato Hiroaki, Tetsuo Katsuragi, Yoshimasa Takahashi","doi":"10.2477/jccj.2019-0028","DOIUrl":"https://doi.org/10.2477/jccj.2019-0028","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"19 1","pages":"8-17"},"PeriodicalIF":0.1,"publicationDate":"2020-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69045035","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
Electron State Effects on The Formation Process of Muonic Atom 电子态对介子原子形成过程的影响
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2020-01-01 DOI: 10.2477/JCCJ.2020-0012
K. Ninomiya
{"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}
引用次数: 0
Antiferromagnetic Orderings of Alkali-metal Nanoclusters Arrayed in Sodalite Crystal Studied by μSR and Other Microscopic Probes 用μSR和其他显微探针研究碱金属纳米团簇在钠盐晶体中的反铁磁有序
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2020-01-01 DOI: 10.2477/JCCJ.2020-0020
T. Nakano
{"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}
引用次数: 0
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