Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Hendrik Kabrede"'
Publikováno v:
Organometallics. 26:1494-1504
Reaction of a model cobaloxime, MeCo(Hgly)2(NHCH2) (Hgly ) glyoximato), with chloro ethenes ClX1CdCX2X3 (X ) Cl or H) under reductive conditions has been investigated at the BP86 level of density functional theory. Initial one-electron reduction of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ab54aae8c65e124f28859517599d644
https://doi.org/10.1021/om070027s
https://doi.org/10.1021/om070027s
Autor:
Michael Bühl, Hendrik Kabrede
Publikováno v:
Journal of chemical theory and computation. 2(5)
Several levels of density functional theory, i.e., various combinations of exchange-correlation functionals and basis sets, have been employed to compute equilibrium geometries for a diverse set of 32 metal complexes from the first transition row, fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6de814eccf958d52682a1381067317e
https://pubmed.ncbi.nlm.nih.gov/26626836
https://pubmed.ncbi.nlm.nih.gov/26626836
Publikováno v:
Chemistry - A European Journal. 12:477-488
59Co chemical shifts were computed at the GIAO-B3LYP level for [Co(CN)6]3-, [Co(H2O)6]3+, [Co(NH3)6]3+, and [Co(CO)4]- in water. The aqueous solutions were modeled by Car-Parrinello molecular dynamics (CPMD) simulations, or by propagation on a hybrid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d41b98fd1a8b710f3d28b50879c32b8
https://doi.org/10.1002/chem.200500285
https://doi.org/10.1002/chem.200500285
Autor:
Klaus Schilling, Norbert Eicker, Reinhard Hentschke, G. Arnold, H. Neff, Florin Isaila, Denny Fliegner, W. Schroers, Walter F. Tichy, Hendrik Kabrede, Boris Orth, M. Krech, Andreas Frommer, Thomas Lippert, Holger Arndt
Publikováno v:
PIK - Praxis der Informationsverarbeitung und Kommunikation. 25:21-38
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e51aeff7334ebbf6e160d7348777ebe2
https://doi.org/10.1515/piko.2002.21
https://doi.org/10.1515/piko.2002.21
Mechanism of Water Exchange in Aqueous Uranyl(VI) Ion. A Density Functional Molecular Dynamics Study
Autor:
Hendrik Kabrede, Michael Buehl
Publikováno v:
Inorganic Chemistry. 45:3834-3836
Constrained Car-Parrinello molecular dynamics simulations and thermodynamic integration have been performed for an associative pathway of water exchange between aqueous [UO2(OH2)5]2+ and bulk water. The simulated free energy of activation for this pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e42dbc135ee82680510ae8dd7342164f
https://doi.org/10.1021/ic060156l
https://doi.org/10.1021/ic060156l
Autor:
Hendrik Kabrede, Michael Bühl
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 7(11)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f26e9acba7b8db396158d3a39b60931
https://pubmed.ncbi.nlm.nih.gov/17051575
https://pubmed.ncbi.nlm.nih.gov/17051575
Publikováno v:
Journal of the American Chemical Society. 128(19)
Results from Car-Parrinello molecular dynamics simulations are reported for [UO2(OH2)5]2+, UO2(NO3)2(OH2)2, and UO2(NO3)2(eta2-tmma) (tmma = tetramethylmalonamide) in the gas phase and in aqueous solution. The distances between uranyl and neutral lig
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca4bda48b79908ef69f61ef1fa0c3657
https://pubmed.ncbi.nlm.nih.gov/16683800
https://pubmed.ncbi.nlm.nih.gov/16683800
Publikováno v:
Organometallics; Mar2007, Vol. 26 Issue 6, p1494-1504, 11p
Publikováno v:
Chemistry - A European Journal; Jan2006, Vol. 12 Issue 2, p477-488, 12p