Zobrazeno 1 - 10
of 286
pro vyhledávání: '"Schnurpfeil, A."'
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding approximation for th
Externí odkaz:
http://arxiv.org/abs/cond-mat/0512554
We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green's functions of the inserted molecules are calculated from
Externí odkaz:
http://arxiv.org/abs/cond-mat/0512351
Publikováno v:
physica status solidi (b) 241, 2179 (2004)
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an incremental
Externí odkaz:
http://arxiv.org/abs/cond-mat/0511140
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight binding appro
Externí odkaz:
http://arxiv.org/abs/cond-mat/0510211
Autor:
Wichmann, Andre, Schnurpfeil, Günter, Backenköhler, Jana, Kolke, Lena, Azov, Vladimir A., Wöhrle, Dieter, Bäumer, Marcus, Wittstock, Arne
Publikováno v:
In Tetrahedron 9 September 2014 70(36):6127-6133
Publikováno v:
In Sensors & Actuators: B. Chemical October 2013 187:420-425
Autor:
Hans Hannes Doebler, Jorge Adrian Tapia Burgos, Arne Wittstock, David Steinebrunner, Günter Schnurpfeil, Dieter Wöhrle
Publikováno v:
Photochemical & Photobiological Sciences. 20:547-558
Nanoporous gold was functionalized with a photosensitizer, a zinc(II) phthalocyanine derivative. Such systems are active for the generation of reactive singlet oxygen which can be used for photocatalytic oxidation reactions. This study aims to demons
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a73d90cf9ea1bd59a237a7324bc59f9
https://doi.org/10.1007/s43630-021-00037-7
https://doi.org/10.1007/s43630-021-00037-7
Publikováno v:
Journal of Porphyrins and Phthalocyanines. 25:236-246
Based on the results in Part 1 about linear oligo- and one-dimensional polyphthalocyanines, the calculations were extended to fully annulated (fused) non-linear zinc(II) oligo- and two-dimensional polyphthalocyanines in order to obtain information ab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::087be2addf99bda112acd5bdec281052
https://doi.org/10.1142/s108842462150019x
https://doi.org/10.1142/s108842462150019x
Publikováno v:
Journal of Porphyrins and Phthalocyanines. 24:515-527
In this Part 1 of our two part study, 1D-linear oligomeric phthalocyanine zinc(II) with fully annulated (fused) phthalocyanine macrocycles are described. By semi-empirical and DFT computational methods the UV-vis and near infrared spectra, including
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::195b365ed18e71b9c438c5e334573acf
https://doi.org/10.1142/s1088424619501748
https://doi.org/10.1142/s1088424619501748
Autor:
David, Steinebrunner, Günter, Schnurpfeil, Jan, Thayssen, Jorge Adrian, Tapia Burgos, Andre, Wichmann, Dieter, Wöhrle, Arne, Wittstock
Publikováno v:
RSC advances. 11(19)
A series of different singlet oxygen photosensitizers was immobilized onto nanoporous gold powder with a mean pore size of 40 nm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4d14e29ececb61b105a72a717c282a31
https://pubmed.ncbi.nlm.nih.gov/35423609
https://pubmed.ncbi.nlm.nih.gov/35423609