Pub Date : 2007-01-01DOI: 10.1016/S1380-7323(07)80011-2
Paulina Gonzalez, Jordi Poater, G. Merino, T. Heine, M. Solà, J. Robles
{"title":"Chapter 10 Electronic structure and reactivity of aromatic metal clusters","authors":"Paulina Gonzalez, Jordi Poater, G. Merino, T. Heine, M. Solà, J. Robles","doi":"10.1016/S1380-7323(07)80011-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80011-2","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":"74339984","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 : 2007-01-01DOI: 10.1016/S1380-7323(07)80024-0
Yan Li, Umberto Ravaioli
{"title":"Chapter 6 Semi-empirical simulations of carbon nanotube properties under electronic perturbations","authors":"Yan Li, Umberto Ravaioli","doi":"10.1016/S1380-7323(07)80024-0","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80024-0","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":"76697485","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 : 2007-01-01DOI: 10.1016/S1380-7323(06)80011-7
A. Buldum
{"title":"Chapter 9 Modeling and simulations of carbon nanotubes","authors":"A. Buldum","doi":"10.1016/S1380-7323(06)80011-7","DOIUrl":"https://doi.org/10.1016/S1380-7323(06)80011-7","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":"88803918","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 : 2007-01-01DOI: 10.1016/S1380-7323(06)80014-2
K. Maeda, K. Domen
{"title":"Chapter 12 Nano-particulate photocatalysts for overall water splitting under visible light","authors":"K. Maeda, K. Domen","doi":"10.1016/S1380-7323(06)80014-2","DOIUrl":"https://doi.org/10.1016/S1380-7323(06)80014-2","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":"91401893","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 : 2007-01-01DOI: 10.1016/S1380-7323(07)80026-4
A. Pecchia, L. Latessa, A. Gagliardi, T. Frauenheim, A. Carlo
{"title":"Chapter 8 The gDFTB tool for molecular electronics","authors":"A. Pecchia, L. Latessa, A. Gagliardi, T. Frauenheim, A. Carlo","doi":"10.1016/S1380-7323(07)80026-4","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80026-4","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":"74456894","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 : 2007-01-01DOI: 10.1016/S1380-7323(06)80006-3
N. Adhikari, Xihong Peng, A. Alizadeh, S. Nayak, Sanat K. Kumar
{"title":"Chapter 4 Multiscale modeling of the synthesis of quantum nanodots and their arrays","authors":"N. Adhikari, Xihong Peng, A. Alizadeh, S. Nayak, Sanat K. Kumar","doi":"10.1016/S1380-7323(06)80006-3","DOIUrl":"https://doi.org/10.1016/S1380-7323(06)80006-3","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":"79627952","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 : 2007-01-01DOI: 10.1016/S1380-7323(07)80015-X
L. Joubert, I. Ciofini, C. Adamo
{"title":"Chapter 14 Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction","authors":"L. Joubert, I. Ciofini, C. Adamo","doi":"10.1016/S1380-7323(07)80015-X","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80015-X","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":"76075531","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 : 2007-01-01DOI: 10.1016/S1380-7323(07)80009-4
P. Politzer, J. Murray
{"title":"Chapter 8 The average local ionization energy: concepts and applications","authors":"P. Politzer, J. Murray","doi":"10.1016/S1380-7323(07)80009-4","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80009-4","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":"87638771","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 : 2007-01-01DOI: 10.1016/S1380-7323(07)80023-9
Bidisa Das, S. Abe
{"title":"Chapter 5 Modeling molecular switches: a flexible molecule anchored to a surface","authors":"Bidisa Das, S. Abe","doi":"10.1016/S1380-7323(07)80023-9","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80023-9","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":"78013569","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 : 2007-01-01DOI: 10.1016/S1380-7323(07)80010-0
P. Pérez, L. Domingo, A. Aizman, R. Contreras
{"title":"Chapter 9 The electrophilicity index in organic chemistry","authors":"P. Pérez, L. Domingo, A. Aizman, R. Contreras","doi":"10.1016/S1380-7323(07)80010-0","DOIUrl":"https://doi.org/10.1016/S1380-7323(07)80010-0","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":"75519402","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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