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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
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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
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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
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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
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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
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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
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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":"13 1","pages":"287-300"},"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":"47 1","pages":"119-137"},"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
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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":"44 1","pages":"139-201"},"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
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