Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Maria Grazia Giuffreda"'
Publikováno v:
CHIMIA, Vol 59, Iss 7-8 (2005)
For the design of donor/acceptor functionalized π-conjugated compounds, electron delocalization is a widely used concept to make structure–property predictions. In this work we present a method based on the NBO analysis, which allows selected conj
Externí odkaz:
https://doaj.org/article/13dd0c6371aa408d99395eb2504ef446
Autor:
Thomas Lippert, Serge Bogaerts, Philippe Lavocat, Laura Grigori, Janne Ignatius, Matej Praprotnik, Florian Berberich, Gabriella Scipione, Núria López, Michael Resch, Maria Grazia Giuffreda, Catarina Simões, Dieter Kranzlmüller, Oriol Pineda, Marc Baaden, Luigi Del Debbio, S. Girona, Thomas C. Schulthess
Publikováno v:
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Proceedings of the National Academy of Sciences of the United States of America
Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (46), pp.e2024891118. ⟨10.1073/pnas.2024891118⟩
Proceedings of the National Academy of Sciences of the United States of America 118(46), e2024891118-(2021). doi:10.1073/pnas.2024891118
Proceedings of the National Academy of Sciences of the United States of America, National Academy of Sciences, 2021, 118 (46), pp.e2024891118. ⟨10.1073/pnas.2024891118⟩
Universitat Politècnica de Catalunya (UPC)
Proceedings of the National Academy of Sciences of the United States of America
Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (46), pp.e2024891118. ⟨10.1073/pnas.2024891118⟩
Proceedings of the National Academy of Sciences of the United States of America 118(46), e2024891118-(2021). doi:10.1073/pnas.2024891118
Proceedings of the National Academy of Sciences of the United States of America, National Academy of Sciences, 2021, 118 (46), pp.e2024891118. ⟨10.1073/pnas.2024891118⟩
PRACE (Partnership for Advanced Computing in Europe), an international not-for-profit association that brings together the five largest European supercomputing centers and involves 26 European countries, has allocated more than half a billion core ho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1af279c3c211558c02dc02a4047f5bad
https://hdl.handle.net/2117/358782
https://hdl.handle.net/2117/358782
Publikováno v:
Contemporary High Performance Computing ISBN: 9781351104005
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d25121d8945d2a1a7c1dd98f46b68e6f
https://doi.org/10.1201/9781351104005-18
https://doi.org/10.1201/9781351104005-18
Publikováno v:
Chemistry - A European Journal. 10:5671-5680
Donor- and/or acceptor-substituted pi-conjugated systems represent an important class of compounds in organic chemistry. However, up to now, a general method to quantitatively address the efficiency of a conjugated path is still missing. In this work
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad8b879c6b1f90aaf5e33440f5293cd4
https://doi.org/10.1002/chem.200400313
https://doi.org/10.1002/chem.200400313
Publikováno v:
Chemistry - A European Journal. 8:4216-4227
trans-Diethynylethene [(E)-hex-3-ene-1,5-diyne (1 a)], geminal-diethynylethene [3-ethynyl-but-3-ene-1-yne (1 b)], and tetraethynylethene [3,4-diethynyl-hex-3-ene-1,5-diyne (2)] are flexible molecular building blocks for pi-conjugated polymers with in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ca2c532c4d3fca681775ef0735bd568
https://doi.org/10.1002/1521-3765(20020916)8:18<4216::aid-chem4216>3.0.co
https://doi.org/10.1002/1521-3765(20020916)8:18<4216::aid-chem4216>3.0.co
Publikováno v:
CHIMIA, Vol 59, Iss 7-8 (2005)
For the design of donor/acceptor functionalized ?-conjugated compounds, electron delocalization is a widely used concept to make structure–property predictions. In this work we present a method based on the NBO analysis, which allows selected conju
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doajarticles::67401ce7ff05f227dc638150da631dc5
https://chimia.ch/chimia/article/view/4028
https://chimia.ch/chimia/article/view/4028
Through versus cross electron delocalization in polytriacetylene oligomers: A computational analysis
Herein, we report a systematic theoretical investigation of the molecular and electronic properties of unsubstituted polytriacetylene (PTA) and iso-polytriacetylene (iso-PTA) oligomers, which are characterized by through and cross pi-conjugation path
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::301e1a6cdf8226823292bfc5f0531b2b
http://hdl.handle.net/10281/13884
http://hdl.handle.net/10281/13884
Publikováno v:
CHIMIA. 59:539
For the design of donor/acceptor functionalized ?-conjugated compounds, electron delocalization is a widely used concept to make structure–property predictions. In this work we present a method based on the NBO analysis, which allows selected conju
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3da291fbdd3d1c5661d4b6253ba8746
https://doi.org/10.2533/000942905777676254
https://doi.org/10.2533/000942905777676254
Publikováno v:
ChemPhysChem; Mar2005, Vol. 6 Issue 3, p511-519, 9p
Publikováno v:
Chemistry - A European Journal; Nov2004, Vol. 10 Issue 22, p5671-5680, 10p