Pub Date : 2004-01-01DOI: 10.1016/S1380-7323(04)80036-0
M. Kaupp
{"title":"Relativistic Effects on NMR Chemical Shifts","authors":"M. Kaupp","doi":"10.1016/S1380-7323(04)80036-0","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80036-0","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":"77373706","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)80028-1
V. Pershina
{"title":"The Chemistry of the Superheavy Elements and Relativistic Effects","authors":"V. Pershina","doi":"10.1016/S1380-7323(04)80028-1","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80028-1","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":"85864281","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)80031-1
R. Berger
{"title":"Parity-Violation Effects in Molecules","authors":"R. Berger","doi":"10.1016/S1380-7323(04)80031-1","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80031-1","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":"76420263","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)80037-2
C. Wüllen
{"title":"Relativistic Density Functional Calculations on Small Molecules","authors":"C. Wüllen","doi":"10.1016/S1380-7323(04)80037-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80037-2","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":"73817146","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)80024-4
Y. Ishikawa, M. Liao, C. Cabrera
{"title":"Chapter 10 - A theory-guided design of bimetallic nanoparticle catalysts for fuel cell applications","authors":"Y. Ishikawa, M. Liao, C. Cabrera","doi":"10.1016/S1380-7323(04)80024-4","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80024-4","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":"87698744","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)80039-6
H. Eschrig, M. Richter, I. Opahle
{"title":"Relativistic Solid State Calculations","authors":"H. Eschrig, M. Richter, I. Opahle","doi":"10.1016/S1380-7323(04)80039-6","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80039-6","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":"83829422","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 : 2003-12-31DOI: 10.1016/S1380-7323(03)80012-2
D. Bedrov, Grant D. Smith, T. Sewell
{"title":"Chapter 10 – Thermodynamic and mechanical properties of HMX from atomistic simulations","authors":"D. Bedrov, Grant D. Smith, T. Sewell","doi":"10.1016/S1380-7323(03)80012-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(03)80012-2","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2003-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75424935","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 : 2003-12-31DOI: 10.1016/S1380-7323(03)80009-2
J. Holden, Z. Du, H. Ammon
{"title":"Chapter 7 – Structure and density predictions for energetic materials","authors":"J. Holden, Z. Du, H. Ammon","doi":"10.1016/S1380-7323(03)80009-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(03)80009-2","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2003-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83975124","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 : 2003-12-31DOI: 10.1016/S1380-7323(03)80004-3
P. Čapková, M. Pospíšil, P. Vávra, S. Zeman
{"title":"Chapter 2 – Characterisation of explosive materials using molecular dynamics simulations","authors":"P. Čapková, M. Pospíšil, P. Vávra, S. Zeman","doi":"10.1016/S1380-7323(03)80004-3","DOIUrl":"https://doi.org/10.1016/S1380-7323(03)80004-3","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2003-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74327310","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 : 2003-12-31DOI: 10.1016/S1380-7323(03)80011-0
P. Politzer, P. Lane, Monica C. Concha
{"title":"Chapter 9 - Computational approaches to heats of formation","authors":"P. Politzer, P. Lane, Monica C. Concha","doi":"10.1016/S1380-7323(03)80011-0","DOIUrl":"https://doi.org/10.1016/S1380-7323(03)80011-0","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2003-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87433045","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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