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Chapter 4 Classification of control space parameters for topological studies of reactivity and chemical reactions 第4章反应性和化学反应拓扑研究的控制空间参数分类
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80005-7
B. Silvi, I. Fourré, M. Alikhani
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引用次数: 2
Chapter 4 Analysis of programmable molecular electronic systems 第四章可编程分子电子系统分析
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80022-7
Yuefei Ma, J. Seminario
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引用次数: 2
Chapter 12 Theoretical design of electronically stabilized molecules containing planar tetracoordinate carbons 第十二章含平面四配位碳的电子稳定分子的理论设计
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80013-6
A. Vela, M. Méndez-Rojas, G. Merino
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引用次数: 3
Chapter 11 Small gold clusters form nonconventional hydrogen bonds X-H ⋯ Au: gold-water clusters as example 第11章小的金团簇形成非常规氢键X-H⋯Au:金-水团簇为例
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80012-4
E. Kryachko, F. Remacle
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引用次数: 6
Chapter 2 Structural properties of pure and binary nanoclusters investigated by computer simulations 第二章通过计算机模拟研究了纯纳米团簇和二元纳米团簇的结构性质
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80004-X
G. Rossi, R. Ferrando
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引用次数: 0
Chapter 10 Nano-confined water 第10章纳米密闭水
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80012-9
A. Striolo
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引用次数: 8
Chapter 9 Theory of quantum electron transport through molecules as the bases of molecular devices 第九章量子电子在分子中的输运理论，作为分子器件的基础
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80027-6
M. Tsukada, K. Mitsutake, K. Tagami
{"title":"Chapter 9 Theory of quantum electron transport through molecules as the bases of molecular devices","authors":"M. Tsukada, K. Mitsutake, K. Tagami","doi":"10.1016/S1380-7323(07)80027-6","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80027-6","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":"84869484","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
A Quantitative Structure-Activity Relationship of 1,4-Dihydropyridine Calcium Channel Blockers with Electronic Descriptors produced by Quantum Chemical Topology 1,4-二氢吡啶钙通道阻滞剂与量子化学拓扑生成的电子描述子的定量构效关系
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80016-1
U. A. Chaudry, N. Singh, P. Popelier
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引用次数: 2
Chapter 7 Toward nanomaterials: Structural, energetic and reactivity aspects of single-walled carbon nanotubes 第七章迈向纳米材料:单壁碳纳米管的结构、能量和反应性
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(06)80009-9
T. Dinadayalane, J. Leszczynski
{"title":"Chapter 7 Toward nanomaterials: Structural, energetic and reactivity aspects of single-walled carbon nanotubes","authors":"T. Dinadayalane, J. Leszczynski","doi":"10.1016/S1380-7323(06)80009-9","DOIUrl":"https://doi.org/10.1016/S1380-7323(06)80009-9","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":"83894186","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: 11
Chapter 2 Density functional theory models of reactivity based on an energetic criterion 第二章基于能量判据的反应性密度泛函理论模型
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80003-3
A. Cedillo
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引用次数: 2
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