Pub Date : 2004-01-01DOI: 10.1016/S1380-7323(04)80030-X
W. Johnson, K. Cheng, M. Chen
{"title":"Accurate Relativistic Calculations Including QED Contributions for Few-Electron Systems","authors":"W. Johnson, K. Cheng, M. Chen","doi":"10.1016/S1380-7323(04)80030-X","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80030-X","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80683851","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}
Pub Date : 2004-01-01DOI: 10.1016/S1380-7323(04)80029-3
U. Kaldor, E. Eliav, A. Landau
{"title":"Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms","authors":"U. Kaldor, E. Eliav, A. Landau","doi":"10.1016/S1380-7323(04)80029-3","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80029-3","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76284241","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}
Pub Date : 2004-01-01DOI: 10.1016/S1380-7323(04)80020-7
S. B. Trickeya, J. A. Alforda, J. C. Boetggerb
{"title":"Chapter 6 - Methods and Implementation of Robust, High-Precision Gaussian Basis DFT Calculations for Periodic Systems: the GTOFF Code","authors":"S. B. Trickeya, J. A. Alforda, J. C. Boetggerb","doi":"10.1016/S1380-7323(04)80020-7","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80020-7","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79611178","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}
Pub Date : 2004-01-01DOI: 10.1016/S1380-7323(04)80022-0
S. Jenkins
{"title":"Chapter 8 - Spin-polarised surfaces: Current state of Density Functional Theory investigations","authors":"S. Jenkins","doi":"10.1016/S1380-7323(04)80022-0","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80022-0","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76786773","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}
Pub Date : 2004-01-01DOI: 10.1016/S1380-7323(04)80017-7
S. Roszak, J. Leszczynski
{"title":"Chapter 3 Clusters, the intermediate state of matter","authors":"S. Roszak, J. Leszczynski","doi":"10.1016/S1380-7323(04)80017-7","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80017-7","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77581584","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}
Pub Date : 2004-01-01DOI: 10.1016/S1380-7323(04)80032-3
M. Pernpointner
{"title":"Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules","authors":"M. Pernpointner","doi":"10.1016/S1380-7323(04)80032-3","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80032-3","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77081623","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}
Pub Date : 2004-01-01DOI: 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":null,"pages":null},"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}
Pub Date : 2004-01-01DOI: 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":null,"pages":null},"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}
Pub Date : 2004-01-01DOI: 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":null,"pages":null},"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}
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