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Chapter 13 Chemical reactivity dynamics in ground and excited electronic states 第十三章基态和激发态的化学反应动力学
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80014-8
P. Chattaraj, U. Sarkar
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引用次数: 7
Chapter 11 Ab initio simulations of photoinduced molecule-semiconductor electron transfer 第十一章光致分子-半导体电子转移的从头算模拟
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80013-0
W. R. Duncan, W. Stier, O. Prezhdo
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引用次数: 5
Chapter 1 Chemical reactivity and the shape function 第一章化学反应性和形状函数
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80002-1
P. Geerlings, F. Proft, P. Ayers
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引用次数: 10
Chapter 6 Hydrogen adsorption in corannulene-based materials 第6章:碳烯基材料对氢的吸附
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80008-7
Yingchun Zhang, L. Scanlon, P. Balbuena
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引用次数: 6
Electronic structure and reactivity in double Rydberg anions: characterization of a novel kind of electron pair 双里德伯阴离子的电子结构和反应性:一种新型电子对的表征
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80007-0
J. Melin, G. Seabra, J. V. Ortiz
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引用次数: 4
Chapter 1 Electrical characteristics of bulk-molecule interfaces 第1章本体-分子界面的电特性
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80003-8
P. Balbuena, Lina R. Saenz, Carolina Herrera, J. Seminario
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引用次数: 0
Chapter 3 Charge delocalization in (n, 0) model carbon nanotubes 第3章(n, 0)模型碳纳米管的电荷离域
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80021-5
P. Politzer, J. Murray, Monica C. Concha
{"title":"Chapter 3 Charge delocalization in (n, 0) model carbon nanotubes","authors":"P. Politzer, J. Murray, Monica C. Concha","doi":"10.1016/S1380-7323(07)80021-5","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80021-5","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"18 1","pages":"82-95"},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86018638","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
Chapter 7 Using the reactivity-selectivity descriptor Δ f(r) in organic chemistry 第七章反应选择性描述符Δ f(r)在有机化学中的应用
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80008-2
C. Morell, A. Grand, S. Gutiérrez-Oliva, A. Toro‐Labbé
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引用次数: 11
Chapter 5 Understanding and using the electron localization function 第5章理解和使用电子定位函数
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80006-9
P. Fuentealba, E. Chamorro, J. C. Santos
{"title":"Chapter 5 Understanding and using the electron localization function","authors":"P. Fuentealba, E. Chamorro, J. C. Santos","doi":"10.1016/S1380-7323(07)80006-9","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80006-9","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"22 1","pages":"57-85"},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89079182","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: 101
Chapter 7 Nonequilibrium Green's function modeling of the quantum transport of molecular electronic devices 第七章分子电子器件量子输运的非平衡格林函数建模
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80025-2
P. Pomorski, Khorgolkhuu Odbadrakh, C. Sagui, C. Roland
{"title":"Chapter 7 Nonequilibrium Green's function modeling of the quantum transport of molecular electronic devices","authors":"P. Pomorski, Khorgolkhuu Odbadrakh, C. Sagui, C. Roland","doi":"10.1016/S1380-7323(07)80025-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80025-2","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"18 1","pages":"187-204"},"PeriodicalIF":0.0,"publicationDate":"2007-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75123859","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: 2
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