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Acceleration of Density Functional Theory by Optimizing Self-Consistent Field Calculation Conditions 优化自洽场计算条件加速密度泛函理论
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2022-0027
E. Ohta, Koichi Shirahata, Atsushi Ishikawa
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引用次数: 0
Theoretical Analysis of Structure of Antibody Light Chain Tetramer 抗体轻链四聚体结构的理论分析
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0005
Duanmu Lian, K. Hengphasatporn, Y. Shigeta
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引用次数: 0
味覚受容体タンパクとリガンドの相互作用に関する分子動力学シミュレーション 关于味觉受体蛋白和配体相互作用的分子动力学模拟
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0010
Kie Araki, K. Ando
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引用次数: 0
CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential 通用神经网络电位在三元纳米合金上吸附CO的研究
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0016
A. Tamura, G. Valadez Huerta, Yusuke Nanba, Kaoru Hisama, M. Koyama
{"title":"CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential","authors":"A. Tamura, G. Valadez Huerta, Yusuke Nanba, Kaoru Hisama, M. Koyama","doi":"10.2477/jccj.2023-0016","DOIUrl":"https://doi.org/10.2477/jccj.2023-0016","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":"69052099","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 Characterization of the Electronic and Spin Structures for Iron–Sulfur Cubane in Reduced High-Potential Iron–Sulfur Proteins Using Density Functional Theory 用密度泛函理论表征铁硫立方在还原高电位铁硫蛋白中的电子和自旋结构
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0008
Y. Hori, Ayaka Sato, Y. Shigeta
{"title":"Theoretical Characterization of the Electronic and Spin Structures for Iron–Sulfur Cubane in Reduced High-Potential Iron–Sulfur Proteins Using Density Functional Theory","authors":"Y. Hori, Ayaka Sato, Y. Shigeta","doi":"10.2477/jccj.2023-0008","DOIUrl":"https://doi.org/10.2477/jccj.2023-0008","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":"69051160","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 Accurate Electron Correlation Calculation Method Using Annealing Machine and Machine Learning 利用退火炉和机器学习建立精确的电子相关计算方法
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2023-0009
Masato Kobayashi, Ryo Yoneyama, Sayoko Nojo, Keisuke Tashiro, Tetsuya Taketsugu
{"title":"Development of Accurate Electron Correlation Calculation Method Using Annealing Machine and Machine Learning","authors":"Masato Kobayashi, Ryo Yoneyama, Sayoko Nojo, Keisuke Tashiro, Tetsuya Taketsugu","doi":"10.2477/jccj.2023-0009","DOIUrl":"https://doi.org/10.2477/jccj.2023-0009","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":"69051218","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
Using Statistics to Avoid Wrong Information on the Internet 利用统计数据避免互联网上的错误信息
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.foreword_21-1
N. Sawaguchi
{"title":"Using Statistics to Avoid Wrong Information on the Internet","authors":"N. Sawaguchi","doi":"10.2477/jccj.foreword_21-1","DOIUrl":"https://doi.org/10.2477/jccj.foreword_21-1","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":"69060795","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
Winmostar and Its Thought Left behind by SENDA-san Winmostar和它的思想被SENDA-san留下
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2022-0011
Ryota Koga, Ryuji Sakamaki
{"title":"Winmostar and Its Thought Left behind by SENDA-san","authors":"Ryota Koga, Ryuji Sakamaki","doi":"10.2477/jccj.2022-0011","DOIUrl":"https://doi.org/10.2477/jccj.2022-0011","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":"69048761","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
Conformers of Cyclic Methanol Cluster (CH3OH)4 环甲醇簇(CH3OH)4的构象
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2022-0031
Y. Ohko, U. Nagashima
{"title":"Conformers of Cyclic Methanol Cluster (CH3OH)4","authors":"Y. Ohko, U. Nagashima","doi":"10.2477/jccj.2022-0031","DOIUrl":"https://doi.org/10.2477/jccj.2022-0031","url":null,"abstract":"","PeriodicalId":41909,"journal":{"name":"Journal of Computer Chemistry-Japan","volume":"41 1","pages":""},"PeriodicalIF":0.1,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"69049622","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
Behavior Estimation Focusing on the Existing Form of Hydrogen in Sodium in Sodium-Cooled Fast Reactors 钠冷快堆钠中氢存在形式的行为估算
IF 0.1
Journal of Computer Chemistry-Japan Pub Date : 2022-01-01 DOI: 10.2477/jccj.2022-0026
N. Hatakeyama, R. Miura, Naoto Miyamoto, A. Miyamoto, K. Ara, K. Shimoyama, Atsushi Kato, Tomohiko Amamoto
{"title":"Behavior Estimation Focusing on the Existing Form of Hydrogen in Sodium in Sodium-Cooled Fast Reactors","authors":"N. Hatakeyama, R. Miura, Naoto Miyamoto, A. Miyamoto, K. Ara, K. Shimoyama, Atsushi Kato, Tomohiko Amamoto","doi":"10.2477/jccj.2022-0026","DOIUrl":"https://doi.org/10.2477/jccj.2022-0026","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":"69049811","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
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