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Chapter 2 Bio-molecular devices for terahertz frequency sensing 第二章太赫兹频率传感的生物分子器件
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80020-3
Ying-Zi Luo, B. Gelmont, D. Woolard
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引用次数: 9
Chapter 1 Metal—molecule—semiconductor junctions:An ab initio analysis 第一章金属-分子-半导体结:从头算分析
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80019-7
L. A. Agapito, J. Seminario
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引用次数: 1
Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations 第三章是非完全对称振动的最大硬度和最小极化率分解原理
Journal of Theoretical and Computational Chemistry Pub Date : 2007-01-01 DOI: 10.1016/S1380-7323(07)80004-5
M. Torrent‐Sucarrat, L. Blancafort, M. Duran, J. Luis, M. Solà
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引用次数: 0
Time-dependent transport phenomena 时变输运现象
Journal of Theoretical and Computational Chemistry Pub Date : 2006-07-13 DOI: 10.1016/S1380-7323(07)80028-8
G. Stefanucci, S. Kurth, E. Gross, Á. Rubio
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引用次数: 22
X – Perspectives in Calculations on Excited State in Molecular Systems 分子系统激发态计算中的X透视
Journal of Theoretical and Computational Chemistry Pub Date : 2005-12-31 DOI: 10.1016/S1380-7323(05)80027-5
B. Roos
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引用次数: 7
IV – Electronic and Vibronic Spectra of Molecular Systems: Models and Simulations based on Quantum Chemically Computed Molecular Parameters. 分子系统的电子和振动谱:基于量子化学计算分子参数的模型和模拟。
Journal of Theoretical and Computational Chemistry Pub Date : 2005-12-31 DOI: 10.1016/S1380-7323(05)80021-4
F. Negri, G. Orlandi
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引用次数: 6
VI. Computation of photochemical reaction mechanisms in organic chemistry 有机化学中光化学反应机理的计算
Journal of Theoretical and Computational Chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1380-7323(05)80023-8
M. Garavelli, F. Bernardi, Alessandro Cembran
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引用次数: 8
Density functional methods for excited states: equilibrium structure and electronic spectra 激发态的密度泛函方法:平衡结构和电子能谱
Journal of Theoretical and Computational Chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1380-7323(05)80020-2
F. Furche, Dmitrij Rappoport
{"title":"Density functional methods for excited states: equilibrium structure and electronic spectra","authors":"F. Furche, Dmitrij Rappoport","doi":"10.1016/S1380-7323(05)80020-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(05)80020-2","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"9 1","pages":"93-128"},"PeriodicalIF":0.0,"publicationDate":"2005-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84779854","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: 215
IX – Calculations of Electronic Spectra of Transition Metal Complexes 过渡金属配合物电子谱的计算
Journal of Theoretical and Computational Chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1380-7323(05)80026-3
K. Pierloot
{"title":"IX – Calculations of Electronic Spectra of Transition Metal Complexes","authors":"K. Pierloot","doi":"10.1016/S1380-7323(05)80026-3","DOIUrl":"https://doi.org/10.1016/S1380-7323(05)80026-3","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"38 1","pages":"279-315"},"PeriodicalIF":0.0,"publicationDate":"2005-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84819030","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: 15
I - Computational Photochemistry 计算光化学
Journal of Theoretical and Computational Chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1380-7323(05)80018-4
M. Olivucci, A. Sinicropi
{"title":"I - Computational Photochemistry","authors":"M. Olivucci, A. Sinicropi","doi":"10.1016/S1380-7323(05)80018-4","DOIUrl":"https://doi.org/10.1016/S1380-7323(05)80018-4","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"35 1","pages":"1-33"},"PeriodicalIF":0.0,"publicationDate":"2005-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79718947","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: 189
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