Zobrazeno 1 - 10
of 58
pro vyhledávání: '"Gottfried Olbrich"'
Publikováno v:
Coordination Chemistry Reviews. 251:288-327
In this review some advanced aspects of the theoretical methods for the calculation of transition metal optical spectra with ab initio methods are discussed. Density functional theory (DFT) based methods are not covered. A brief introduction into the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2bf8880ab3404c2d149415854f9d03b9
https://doi.org/10.1016/j.ccr.2006.05.019
https://doi.org/10.1016/j.ccr.2006.05.019
Publikováno v:
Chemical Physics Letters. 379:11-19
The photoswitching of the dipole moment, absorption spectra and oxidation/reduction potentials of donor–acceptor-substituted dihydropyrene–[2,2]metacyclophanediene photochromic systems has been studied theoretically. Two types of basic structures
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1b447f6dd66f516adc4bfbfbed92a4ae
https://doi.org/10.1016/s0009-2614(03)01314-9
https://doi.org/10.1016/s0009-2614(03)01314-9
Publikováno v:
Organometallics. 22:1696-1711
The photolysis of Fe(CO)3(η4-s-cis-1,3-butadiene) (1) and Fe(CO)4(η2-1,3-butadiene) (2), formerly studied in low-temperature matrixes, is reexamined in cyclohexane solution at ambient temperature using time-resolved IR spectroscopy in the ν(CO) re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c4cd2a99b17f4ecc1eb72e49894b9261
https://doi.org/10.1021/om020785c
https://doi.org/10.1021/om020785c
Autor:
Gottfried Olbrich, Frank Neese
Publikováno v:
Chemical Physics Letters. 362:170-178
An implementation of time-dependent density functional theory in various variants is reported. Use is made of the resolution of the identity (RI) approximation for both `pure' and hybrid density functionals. The transformation of the three-index repu
Externí odkaz:
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https://doi.org/10.1016/s0009-2614(02)01053-9
https://doi.org/10.1016/s0009-2614(02)01053-9
Publikováno v:
Inorganic Chemistry. 41:4179-4193
Density functional theory and complete active space self-consistent field computations are applied to elucidate the singlet diradical character of square planar, diamagnetic nickel complexes that contain two bidentate ligands derived from o-catechola
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d88ac62ef1c474158e612610b70101f
https://doi.org/10.1021/ic0113101
https://doi.org/10.1021/ic0113101
Publikováno v:
The Journal of Physical Chemistry B. 106:2901-2909
The nature of the spin exchange interaction in half-filled bands of one-dimensional (1-D) stacks of mixed molecular radical crystals (MMRC) with the general formula ...R * ....H....R * ....H.... (R * is a π radical, and H is a diamagnetic polycyclic
Externí odkaz:
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https://doi.org/10.1021/jp013622v
https://doi.org/10.1021/jp013622v
Publikováno v:
International Journal of Quantum Chemistry. 62:167-169
It is shown that if a pair of alternant molecules are isospectral (they have identical energy spectra) in the topological—Huckel—approximation they are also isospectral, taking into account the electron correlation. The proof is given in the AMO
Externí odkaz:
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https://doi.org/10.1002/(sici)1097-461x(1997)62:2<167::aid-qua4>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)62:2<167::aid-qua4>3.0.co
Autor:
Gottfried Olbrich
Publikováno v:
Encyclopedia of Computational Chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e39ee1559b9b5347eb9a2bb2f3673a4
https://doi.org/10.1002/0470845015.cia002s
https://doi.org/10.1002/0470845015.cia002s
Publikováno v:
Encyclopedia of Computational Chemistry
Externí odkaz:
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https://doi.org/10.1002/0470845015.cia002
https://doi.org/10.1002/0470845015.cia002
Autor:
Rainer Bohrer, Paul Kämpf, Bernd Kalbskopf, Uwe Nohl, Hans-Jürgen Richter-Ditten, Gottfried Olbrich
Publikováno v:
Index ISBN: 9783662075326
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::948f5096ff3583b8460572019b8d6581
https://doi.org/10.1007/978-3-662-07530-2_1
https://doi.org/10.1007/978-3-662-07530-2_1