Zobrazeno 1 - 10
of 218
pro vyhledávání: '"S. Lunell"'
Publikováno v:
The Journal of Physical Chemistry A. 108:2339-2345
Excited state properties of fluorobenzene, chlorobenzene, bromobenzene, and iodobenzene have been investigated theoretically using multireference CASSCF and CASPT2 methods. Experimentally, chlorobenzene and bromobenzene are known to exhibit one fast
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::680dc652ffbd693fa9be49f8342a2365
https://doi.org/10.1021/jp0379648
https://doi.org/10.1021/jp0379648
Publikováno v:
Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films. 17:2791-2799
Pyromellitic dianhydride-4,4′-oxydianiline (PMDA–ODA) polyimide films have been studied using high resolution x-ray photoelectron spectroscopy and model semi-empirical INDO/S–CI calculations. Experimental and theoretical C 1s, N 1s, and O 1s sp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9503511ea929fcc1c371b9434fd4482
https://doi.org/10.1116/1.581946
https://doi.org/10.1116/1.581946
Autor:
Karin Westermark, Petter Persson, S. Lunell, O. Kohle, Sven Södergren, Hans Siegbahn, Håkan Rensmo
Publikováno v:
Scopus-Elsevier
A series of Ru-polypyridine dyes has been studied with electron spectroscopy using AlKα and synchrotron radiation. Both pure complexes and complexes adsorbed on nanostructured TiO2 (anatase) surfaces have been examined and special emphasis was given
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::74af4c2c72e7de5d8ada96a6de2ab0eb
https://doi.org/10.1063/1.479551
https://doi.org/10.1063/1.479551
Autor:
Karin Larsson, S. Lunell
Publikováno v:
The Journal of Physical Chemistry A. 101:76-82
The adsorption of the different species X and CX3 on an X-terminated diamond (111) surface (X = H, F, Cl, Br) has been investigated structurally and energetically, using a cluster approach and two different types of quantum mechanical methods: the ab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eccda4fe3d2b96492b5f621834457392
https://doi.org/10.1021/jp961674s
https://doi.org/10.1021/jp961674s
Autor:
A. Ausmees, A. Naves de Brito, S. Svensson, S. L. Sorensen, Nestor Correia, Arvo Kikas, Petter Persson, S. J. Osborne, S. Lunell
Publikováno v:
The Journal of Chemical Physics. 105:10719-10724
The decay of core-excited electronic states in free 1,3 trans butadiene molecules has been studied using high-resolution synchrotron radiation and electron spectrometry. The core-level energy shift between the terminal and central carbon atoms is 0.6
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a580ed3183f169f5ce7a1a73c51d670
https://doi.org/10.1063/1.472874
https://doi.org/10.1063/1.472874
Publikováno v:
Canadian Journal of Physics. 72:879-884
The (C 1s−1,π*) triplet states of carbon monoxide, benzene, ethylene, and acetylene have been studied using electron energy loss spectroscopy with low-energy (near-threshold) excitation. The singlet–triplet splitting for the (C 1s−1,π*) state
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bcb75deb2bed79da3fdc9f4d19cd8fdf
https://doi.org/10.1139/p94-115
https://doi.org/10.1139/p94-115
Autor:
S. Lunell, Nestor Correia, Christer Enkvist, S. Svensson, A. Naves de Brito, M. P. Keane, B. Sjögren
Publikováno v:
The Journal of Chemical Physics. 96:6389-6398
The C1s core photoelectron spectra of a series of alkene molecules, ethene, propene, 1‐butene, cis and trans 2‐butene, 2‐methyl‐propene, and 1‐pentene are discussed. The experimental spectra are assigned using intermediate neglect of differ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d75b9dbc4d7a1313560099270f29feea
https://doi.org/10.1063/1.462633
https://doi.org/10.1063/1.462633
Autor:
Petter Persson, O. Anders Borg, Malin Kadi, Ya-Jun Liu, Daniel Karlsson, S. Lunell, Jan Davidsson
Publikováno v:
The journal of physical chemistry. A. 110(22)
The photochemistry of low lying excited states of six different fluorinated bromobenzenes has been investigated by means of femtosecond laser spectroscopy and high level ab initio CASSCF/CASPT2 quantum chemical calculations. The objective of the work
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cc542f2b1dfb92e26473c7d6bc39215c
https://pubmed.ncbi.nlm.nih.gov/16737252
https://pubmed.ncbi.nlm.nih.gov/16737252
Publikováno v:
ChemInform. 21
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e91476f8656bfa6576c473544a33167
https://doi.org/10.1002/chin.199009371
https://doi.org/10.1002/chin.199009371
Publikováno v:
Journal of the Chemical Society, Chemical Communications. :949
Ab initio calculations on the reaction between carbon disulphide, CS2, and an OH radical predict that an intermediary complex is formed with OH attached to the carbon atom, the reaction being exothermic without an energy barrier, while unimolecular d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10c9e029d2875f3629c044c6a383d7e3
https://doi.org/10.1039/c39900000949
https://doi.org/10.1039/c39900000949