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Accurate Relativistic Calculations Including QED Contributions for Few-Electron Systems 包含QED贡献的少电子系统的精确相对论计算
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80030-X
W. Johnson, K. Cheng, M. Chen
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引用次数: 17
Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms 多电子原子的精确相对论fock空间计算
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80029-3
U. Kaldor, E. Eliav, A. Landau
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引用次数: 7
Chapter 6 - Methods and Implementation of Robust, High-Precision Gaussian Basis DFT Calculations for Periodic Systems: the GTOFF Code 第6章-周期系统鲁棒高精度高斯基DFT计算的方法与实现:GTOFF代码
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80020-7
S. B. Trickeya, J. A. Alforda, J. C. Boetggerb
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引用次数: 15
Chapter 8 - Spin-polarised surfaces: Current state of Density Functional Theory investigations 第八章-自旋极化表面:密度泛函理论研究的现状
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80022-0
S. Jenkins
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引用次数: 1
Chapter 3 Clusters, the intermediate state of matter 第三章，物质的中间态——团簇
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80017-7
S. Roszak, J. Leszczynski
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引用次数: 2
Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules 重原子和重分子电场梯度的精确测定
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80032-3
M. Pernpointner
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引用次数: 4
Chapter 7 - Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters 第七章-分子和嵌入团簇的相对论Ab-Initio模型势计算
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80034-7
L. Seijo, Z. Barandiarán
{"title":"Chapter 7 - Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters","authors":"L. Seijo, Z. Barandiarán","doi":"10.1016/S1380-7323(04)80034-7","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80034-7","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"14 1","pages":"417-475"},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87822747","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
Two-component Relativistic Effective Core Potential Calculations for Molecules 分子的双组分相对论有效核心势计算
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80033-5
Yoon Sup Lee
{"title":"Two-component Relativistic Effective Core Potential Calculations for Molecules","authors":"Yoon Sup Lee","doi":"10.1016/S1380-7323(04)80033-5","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80033-5","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"39 1","pages":"352-416"},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89091593","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: 17
Relativistic Pseudopotential Calculations for Electronic Excited States 电子激发态的相对论赝势计算
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80035-9
C. Teichteil, Laurent Marona, V. Vallet
{"title":"Relativistic Pseudopotential Calculations for Electronic Excited States","authors":"C. Teichteil, Laurent Marona, V. Vallet","doi":"10.1016/S1380-7323(04)80035-9","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80035-9","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"120 1","pages":"476-551"},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75787059","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: 10
Chapter 11 - Supported metal species and adsorption complexes on metal oxides and in zeolites: Density functional cluster model studies 第十一章-金属氧化物和沸石上的负载金属种类和吸附配合物:密度功能团簇模型研究
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80025-6
Notker Rösch,a, Vladimir A. Nasluzovb, Konstantin M. Neymana, Gianfranco Pacchionic, Georgi N. Vayssilovd
{"title":"Chapter 11 - Supported metal species and adsorption complexes on metal oxides and in zeolites: Density functional cluster model studies","authors":"Notker Rösch,a, Vladimir A. Nasluzovb, Konstantin M. Neymana, Gianfranco Pacchionic, Georgi N. Vayssilovd","doi":"10.1016/S1380-7323(04)80025-6","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80025-6","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":"44 6 1","pages":"367-450"},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76943242","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: 5
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