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Journal of Computer Chemistry-Japan最新文献

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Structural Symmetry and Spin Multiplicity of Sumanene Derivative Radical Molecules 苏蔓烯衍生物自由基分子的结构对称性和自旋多重性
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2022-0033
Yuika Baba, H. Sakurai, Azusa Muraoka
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引用次数: 0
Who will Win the Major League MVP Award? ‐Baseball Data and Data Science 谁将赢得大联盟MVP奖?‐棒球数据和数据科学
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.foreword_21-2
Tatsuya Tachikawa
{"title":"Who will Win the Major League MVP Award? ‐Baseball Data and Data Science","authors":"Tatsuya Tachikawa","doi":"10.2477/jccj.foreword_21-2","DOIUrl":"https://doi.org/10.2477/jccj.foreword_21-2","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69060904","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 Dynamic Programming (DP) -based Functional Site Estimation System Using the Motif CodonReduced Representation 基于Motif密码子约简表示的动态规划功能位点估计系统的开发
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2022-0005
Masahiro Ohtomo, Takashi Kobayashi, Hiroaki Kato
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引用次数: 0
Keggin型ポリオキソタングステートの合成経路に関する研究 Keggin型聚氧钨的合成路径研究
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0011
Kai Ishigami, T. Osakai, T. Nakajima, K. Eda
{"title":"Keggin型ポリオキソタングステートの合成経路に関する研究","authors":"Kai Ishigami, T. Osakai, T. Nakajima, K. Eda","doi":"10.2477/jccj.2023-0011","DOIUrl":"https://doi.org/10.2477/jccj.2023-0011","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69051277","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
Evaluating the Impact of Scaling Considering the Extrapolation Domain on the Prediction Performance of Machine Learning Algorithms 考虑外推域的尺度对机器学习算法预测性能的影响评估
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0013
Wataru Takahara, H. Osawa, Ren Okada
{"title":"Evaluating the Impact of Scaling Considering the Extrapolation Domain on the Prediction Performance of Machine Learning Algorithms","authors":"Wataru Takahara, H. Osawa, Ren Okada","doi":"10.2477/jccj.2023-0013","DOIUrl":"https://doi.org/10.2477/jccj.2023-0013","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69051975","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
On the Thermodynamic Stability of Alloys: Combination of Neural Network Potential and Wang-Landau Sampling 合金的热力学稳定性:神经网络电位与Wang-Landau抽样的结合
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0015
Tien Quang Nguyen, Yusuke Nanba, M. Koyama
{"title":"On the Thermodynamic Stability of Alloys: Combination of Neural Network Potential and Wang-Landau Sampling","authors":"Tien Quang Nguyen, Yusuke Nanba, M. Koyama","doi":"10.2477/jccj.2023-0015","DOIUrl":"https://doi.org/10.2477/jccj.2023-0015","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69052464","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 Study on the Reaction Mechanism of the Water-Splitting Process on Cobalt Oxide Catalysts 氧化钴催化剂上水裂解反应机理的理论研究
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2022-0030
Narumi Fujiwara, K. Yamashita, Azusa Muraoka
{"title":"Theoretical Study on the Reaction Mechanism of the Water-Splitting Process on Cobalt Oxide Catalysts","authors":"Narumi Fujiwara, K. Yamashita, Azusa Muraoka","doi":"10.2477/jccj.2022-0030","DOIUrl":"https://doi.org/10.2477/jccj.2022-0030","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69050038","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
Improvement of Interatomic Potential for Molecular Dynamics Simulation of β-LiAlSiO4 β-LiAlSiO4分子动力学模拟中原子间势的改进
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2022-0023
Takaya Oogaki, N. Sawaguchi
{"title":"Improvement of Interatomic Potential for Molecular Dynamics Simulation of β-LiAlSiO4","authors":"Takaya Oogaki, N. Sawaguchi","doi":"10.2477/jccj.2022-0023","DOIUrl":"https://doi.org/10.2477/jccj.2022-0023","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69049919","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
4-hydroxyphenylpyruvate dioxygenase (HPPD)における金属活性中心の力場パラメータの構築とその評価 4-hydroxyphenylpyruvate dioxygenase (HPPD)中金属活性中心力场参数的构建及其评估
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0003
Yohei Munei, Yuta Hori, Kowit Hengphasatporn, Ryuhei Harada, Y. Shigeta
{"title":"4-hydroxyphenylpyruvate dioxygenase (HPPD)における金属活性中心の力場パラメータの構築とその評価","authors":"Yohei Munei, Yuta Hori, Kowit Hengphasatporn, Ryuhei Harada, Y. Shigeta","doi":"10.2477/jccj.2023-0003","DOIUrl":"https://doi.org/10.2477/jccj.2023-0003","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69051359","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
Theoretical Investigation of Racemization of Amino Acid using Organic Catalysts 氨基酸消旋化有机催化剂的理论研究
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0004
Natsuki Watanabe, M. Shoji, Y. Hori, Y. Shigeta
{"title":"Theoretical Investigation of Racemization of Amino Acid using Organic Catalysts","authors":"Natsuki Watanabe, M. Shoji, Y. Hori, Y. Shigeta","doi":"10.2477/jccj.2023-0004","DOIUrl":"https://doi.org/10.2477/jccj.2023-0004","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"1 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69051423","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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