发布求助
文献互助 智能选刊 最新文献

Journal of Theoretical and Computational Chemistry最新文献

筛选
英文 中文
Chapter 10 Electronic structure and reactivity of aromatic metal clusters 第10章芳香金属团簇的电子结构和反应性
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80011-2
Paulina Gonzalez, Jordi Poater, G. Merino, T. Heine, M. Solà, J. Robles
{"title":"Chapter 10 Electronic structure and reactivity of aromatic metal clusters","authors":"Paulina Gonzalez, Jordi Poater, G. Merino, T. Heine, M. Solà, J. Robles","doi":"10.1016/S1380-7323(07)80011-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80011-2","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74339984","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
Chapter 6 Semi-empirical simulations of carbon nanotube properties under electronic perturbations 第6章电子扰动下碳纳米管性质的半经验模拟
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80024-0
Yan Li, Umberto Ravaioli
{"title":"Chapter 6 Semi-empirical simulations of carbon nanotube properties under electronic perturbations","authors":"Yan Li, Umberto Ravaioli","doi":"10.1016/S1380-7323(07)80024-0","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80024-0","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76697485","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
Chapter 9 Modeling and simulations of carbon nanotubes 第九章碳纳米管的建模与仿真
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80011-7
A. Buldum
{"title":"Chapter 9 Modeling and simulations of carbon nanotubes","authors":"A. Buldum","doi":"10.1016/S1380-7323(06)80011-7","DOIUrl":"https://doi.org/10.1016/S1380-7323(06)80011-7","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88803918","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
Chapter 12 Nano-particulate photocatalysts for overall water splitting under visible light 第十二章可见光下纳米颗粒光催化剂的全水分解
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80014-2
K. Maeda, K. Domen
{"title":"Chapter 12 Nano-particulate photocatalysts for overall water splitting under visible light","authors":"K. Maeda, K. Domen","doi":"10.1016/S1380-7323(06)80014-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(06)80014-2","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91401893","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: 7
Chapter 8 The gDFTB tool for molecular electronics 第八章分子电子学的gDFTB工具
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80026-4
A. Pecchia, L. Latessa, A. Gagliardi, T. Frauenheim, A. Carlo
{"title":"Chapter 8 The gDFTB tool for molecular electronics","authors":"A. Pecchia, L. Latessa, A. Gagliardi, T. Frauenheim, A. Carlo","doi":"10.1016/S1380-7323(07)80026-4","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80026-4","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74456894","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: 3
Chapter 4 Multiscale modeling of the synthesis of quantum nanodots and their arrays 第四章:量子纳米点合成及其阵列的多尺度建模
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80006-3
N. Adhikari, Xihong Peng, A. Alizadeh, S. Nayak, Sanat K. Kumar
{"title":"Chapter 4 Multiscale modeling of the synthesis of quantum nanodots and their arrays","authors":"N. Adhikari, Xihong Peng, A. Alizadeh, S. Nayak, Sanat K. Kumar","doi":"10.1016/S1380-7323(06)80006-3","DOIUrl":"https://doi.org/10.1016/S1380-7323(06)80006-3","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79627952","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
Chapter 14 Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction 第十四章量子化学拓扑和反应性:SN2反应的静态和动态比较研究
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80015-X
L. Joubert, I. Ciofini, C. Adamo
{"title":"Chapter 14 Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction","authors":"L. Joubert, I. Ciofini, C. Adamo","doi":"10.1016/S1380-7323(07)80015-X","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80015-X","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76075531","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
Chapter 8 The average local ionization energy: concepts and applications 第八章平均局域电离能:概念和应用
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80009-4
P. Politzer, J. Murray
{"title":"Chapter 8 The average local ionization energy: concepts and applications","authors":"P. Politzer, J. Murray","doi":"10.1016/S1380-7323(07)80009-4","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80009-4","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87638771","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: 22
Chapter 5 Modeling molecular switches: a flexible molecule anchored to a surface 第5章分子开关建模:一个固定在表面上的柔性分子
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80023-9
Bidisa Das, S. Abe
{"title":"Chapter 5 Modeling molecular switches: a flexible molecule anchored to a surface","authors":"Bidisa Das, S. Abe","doi":"10.1016/S1380-7323(07)80023-9","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80023-9","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78013569","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
Chapter 9 The electrophilicity index in organic chemistry 第九章有机化学中的亲电性指数
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80010-0
P. Pérez, L. Domingo, A. Aizman, R. Contreras
{"title":"Chapter 9 The electrophilicity index in organic chemistry","authors":"P. Pérez, L. Domingo, A. Aizman, R. Contreras","doi":"10.1016/S1380-7323(07)80010-0","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80010-0","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75519402","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: 98
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信