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My Memories of SCCJ 我对SCCJ的记忆
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0046
Shiho Sosogi
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引用次数: 0
Simulation of Capsule Formation from Amino Acid ThermalHeterocomplex Polymers by Autocatalytic Reaction Mechanism 氨基酸热杂络合物自催化反应机理模拟胶囊形成
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2020-0027
S. Ito, S. Sakurazawa
{"title":"Simulation of Capsule Formation from Amino Acid ThermalHeterocomplex Polymers by Autocatalytic Reaction Mechanism","authors":"S. Ito, S. Sakurazawa","doi":"10.2477/jccj.2020-0027","DOIUrl":"https://doi.org/10.2477/jccj.2020-0027","url":null,"abstract":"Amino acid thermal heterocomplex molecules are primitive macromolecules synthesized by thermally polymer-izing amino acids. Amino acid thermal heterocomplex molecules microspheres form capsules in response to changes in the surrounding environment, but the mechanism has not been clarified. In this study, we hypothesized that the auto catalytic properties of amino acid thermal heterocomplex molecules is a main factor in capsule formation and integrated a self- catalytic cluster formation mechanism into Brownian dynamics and tried to verify it. It was clarified that when cluster formation was incorporated, high-density regions were formed. this result suggests that the clusters in the high-density region grow further to form a capsule-like structure. From this result, amino acid thermal heterocomplex molecules, which is primitive macromolecules, has the function of the formation of physical compartment that is thought to have contributed to the origin of life, which is derived from the autocatalytic association process of the amino acid thermal heterocomplex molecules.","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"205 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69047166","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
Building Machine Learning Models on Thermosetting Resin Composite Materials toward the Prediction of Physical Characteristics 建立热固性树脂复合材料物理特性预测的机器学习模型
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0026
W. Takahara, Yuki Kobayashi, M. Morita, Koji Okuyama, N. Kawamura
{"title":"Building Machine Learning Models on Thermosetting Resin Composite Materials toward the Prediction of Physical Characteristics","authors":"W. Takahara, Yuki Kobayashi, M. Morita, Koji Okuyama, N. Kawamura","doi":"10.2477/jccj.2021-0026","DOIUrl":"https://doi.org/10.2477/jccj.2021-0026","url":null,"abstract":"In this study, we constructed machine learning models for predicting the relative permittivity ( ε ) and dielectric loss tangent (tanδ), which are important for the industrial application of thermosetting resin composites, using our own experimental data. We adopted a wide range of methods, including gradient boosting decision tree (GBDT) algorithms, which have been","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":"69047664","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 Fast Fisher Discriminant OrthogonalDecomposition 快速Fisher判别正交分解的发展
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0027
Norio Yoshimura, M. Takayanagi
{"title":"Development of Fast Fisher Discriminant OrthogonalDecomposition","authors":"Norio Yoshimura, M. Takayanagi","doi":"10.2477/jccj.2021-0027","DOIUrl":"https://doi.org/10.2477/jccj.2021-0027","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":"69047799","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
Prediction of Stress-Strain Curve of Block Copolymers Using Transfer Learning of 3D Convolutional Neural Network. 基于三维卷积神经网络迁移学习的嵌段共聚物应力-应变曲线预测
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0037
Hironobu Kawaguchi, Mariko I. Ito, T. Aoyagi, T. Ohnishi
{"title":"Prediction of Stress-Strain Curve of Block Copolymers Using Transfer Learning of 3D Convolutional Neural Network.","authors":"Hironobu Kawaguchi, Mariko I. Ito, T. Aoyagi, T. Ohnishi","doi":"10.2477/jccj.2021-0037","DOIUrl":"https://doi.org/10.2477/jccj.2021-0037","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":"69048372","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
My Thoughts on the Education of Quantum Chemistry 量子化学教育之我见
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.foreword_20-1
M. Hada
{"title":"My Thoughts on the Education of Quantum Chemistry","authors":"M. Hada","doi":"10.2477/jccj.foreword_20-1","DOIUrl":"https://doi.org/10.2477/jccj.foreword_20-1","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":"69060721","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
Semi-Quantitative Calculations of Nucleus-Independent Chemical Shift (NICS) Using a One-Dimensional Ring Model 利用一维环模型半定量计算核无关化学位移
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2020-0022
M. Hada
{"title":"Semi-Quantitative Calculations of Nucleus-Independent Chemical Shift (NICS) Using a One-Dimensional Ring Model","authors":"M. Hada","doi":"10.2477/jccj.2020-0022","DOIUrl":"https://doi.org/10.2477/jccj.2020-0022","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":"69047153","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
機械学習QSARの整数計画法に基づく逆解析法 机器学习QSAR的基于整数计划法的逆分析法
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0030
Hiroshi Nagamochi, Jianshen Zhu, N. A. Azam, Kazuya Haraguchi, Liang Zhao, T. Akutsu
{"title":"機械学習QSARの整数計画法に基づく逆解析法","authors":"Hiroshi Nagamochi, Jianshen Zhu, N. A. Azam, Kazuya Haraguchi, Liang Zhao, T. Akutsu","doi":"10.2477/jccj.2021-0030","DOIUrl":"https://doi.org/10.2477/jccj.2021-0030","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":"69047811","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 the Effect of Benzothiadiazole as an Auxiliary Substituent on Triphenylamine Donor Based Organic Dyes for Dye Sensitized Solar Cells 苯并噻唑作为辅助取代基对染料敏化太阳能电池用三苯胺基有机染料的影响分析
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.2021-0038
N. Yamazaki, Yasushi Nomura, D. Morikawa
{"title":"Analysis of the Effect of Benzothiadiazole as an Auxiliary Substituent on Triphenylamine Donor Based Organic Dyes for Dye Sensitized Solar Cells","authors":"N. Yamazaki, Yasushi Nomura, D. Morikawa","doi":"10.2477/jccj.2021-0038","DOIUrl":"https://doi.org/10.2477/jccj.2021-0038","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":"69048379","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
Self-Dedication to the Twenty Years Anniversary of SCCJ 自我奉献给SCCJ二十周年纪念
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2021-01-01 DOI: 10.2477/jccj.foreword_20-2
H. Hosoya
{"title":"Self-Dedication to the Twenty Years Anniversary of SCCJ","authors":"H. Hosoya","doi":"10.2477/jccj.foreword_20-2","DOIUrl":"https://doi.org/10.2477/jccj.foreword_20-2","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":"69060736","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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