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pro vyhledávání: '"Manuele Lamarra"'
We address the calculation of charge carrier mobility of liquid-crystalline columnar semiconductors, a very promising class of materials in the field of organic electronics. We employ a simple coarse-grained theoretical approach and study in particul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::278b4667c2c37b36e17b68a13b1786dc
http://hdl.handle.net/11585/120565
http://hdl.handle.net/11585/120565
Autor:
Manuele Lamarra, Riccardo Tarroni
Publikováno v:
Molecular Physics
Molecular Physics, Taylor & Francis, 2011, pp.1. ⟨10.1080/00268976.2011.601281⟩
Molecular Physics, Taylor & Francis, 2011, pp.1. ⟨10.1080/00268976.2011.601281⟩
International audience; Phosphine oxide, OPH3, and phosphine sulphide, SPH3 have been studied ab initio using various combinations of theoretical methods (MP2, CCSD, CCSD(T)) and basis sets (cc-pV(X+d)Z, cc-pCVZ, X=T,Q). For both molecules, high-leve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::783e04b6035cff39b0d6eba57be1746c
https://hal.archives-ouvertes.fr/hal-00721228/file/PEER_stage2_10.1080%2F00268976.2011.601281.pdf
https://hal.archives-ouvertes.fr/hal-00721228/file/PEER_stage2_10.1080%2F00268976.2011.601281.pdf
Publikováno v:
The journal of physical chemistry. A. 112(51)
Perchloryl fluoride, FClO(3), has been studied both experimentally and theoretically, using high-resolution Fourier transform spectroscopy and high-level ab initio methods. The geometry, dipole moment, and anharmonic force field of the molecule have
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56193781b94a7dc0d0d252c9f840e4bc
https://pubmed.ncbi.nlm.nih.gov/19053568
https://pubmed.ncbi.nlm.nih.gov/19053568
Publikováno v:
The Journal of Chemical Physics. 137:204316
Stannane, SnH4, has been studied both theoretically, using high-level ab initio methods, and experimentally, using high-resolution spectroscopy to analyze the Sn-H stretching fundamental band of the (HSnD3)-Sn-120 isotopologue. The geometry and the a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a21cf02785c2c774f5a581f4fa54c97b
https://doi.org/10.1063/1.4767720
https://doi.org/10.1063/1.4767720