Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Roland H. Hertwig"'
Autor:
Detlef Schröder, Roland H. Hertwig, Helmut Schwarz, Heidi Grauel, Thomas K. Dargel, Ralf Wesendrup, W. Koch, Bruce R. Bender,# and
Publikováno v:
Organometallics. 19:2608-2615
Mass spectrometric methods are used to examine the H/D equilibrium isotope effects (EIEs) of cationic M(C2X4)+ complexes (X = H, D) of the coinage metals M = Cu, Ag, and Au. Different experimental ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::519a0711b247c814f78eb9f4874bb5c5
https://doi.org/10.1021/om0002677
https://doi.org/10.1021/om0002677
Publikováno v:
Molecular Physics. 96:583-591
The interaction of the metal ions Cu+, Ag+, and Au+ with a benzene molecule has been investigated employing various quantum chemical strategies such as density functionals, Hartree—Fock, second-order perturbation theory and coupled cluster techniqu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0263d688737c86e4613b57c3c3993a1a
https://doi.org/10.1080/00268979909482995
https://doi.org/10.1080/00268979909482995
Autor:
Wolfram Koch, Roland H. Hertwig
Publikováno v:
Chemistry - A European Journal. 5:312-319
Two competing different reaction paths are the key for a rationalization of the counterintuitive experimental observation of a higher reactivity in the fluorine transfer reaction Ln++F–R → LnF++R (LnCe or Ho) of fluorobenzene compared to fluorome
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ed4ae7ba916f92ecb6d590d8f3cb88f
https://doi.org/10.1002/(sici)1521-3765(19990104)5:1<312::aid-chem312>3.0.co
https://doi.org/10.1002/(sici)1521-3765(19990104)5:1<312::aid-chem312>3.0.co
Publikováno v:
Journal of Computational Chemistry. 19:1604-1611
The equilibrium geometries and relative stabilities of several structural isomers of tungsten hexahydride, WH6, have been obtained at different levels of quantum chemical calculations. The performance of various strategies to (i) include electron cor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed8eec7628f550ed53bc67d9fb8b0d54
https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1604::aid-jcc6>3.0.co
https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1604::aid-jcc6>3.0.co
Publikováno v:
The Journal of Chemical Physics. 108:3876-3885
The binding energy of the ground-state AuCO+ molecule has been systematically investigated using quantum chemical methods such as various density functionals and correlated wave function based approaches like second order Mo/ller–Plesset perturbati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3430dd5ff42da9c22a98ed2052849362
https://doi.org/10.1063/1.475791
https://doi.org/10.1063/1.475791
Publikováno v:
The Journal of Physical Chemistry A. 102:990-996
Ab initio molecular orbital calculations at various, correlated levels of theory have been performed on eight isomers of the [H,O4,S2]- anion and six forms of [H2,O4,S2]. For the former species, the hypothetical O3SSOH- (9) ion is identified as the l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86e9233196e4757ea141be322e645f73
https://doi.org/10.1021/jp972658d
https://doi.org/10.1021/jp972658d
Publikováno v:
Chemistry - A European Journal. 3:1315-1323
Combined mass spectrometric experiments and density functional theory (DFT) calculations have been performed to determine the regioselectivity and uncover the origin of the CH bond activation of benzocycloalkenes by “bare” FeI cations. The hydroc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6aca9ba43ca7490e0d49e84cc744ffb8
https://doi.org/10.1002/chem.19970030819
https://doi.org/10.1002/chem.19970030819
Autor:
Wolfram Koch, Roland H. Hertwig
Publikováno v:
Chemical Physics Letters. 268:345-351
It was found that the results of B3LYP calculations are not consistent throughout different implementations of this HF/DFT hybrid functional. The origin of this discrepancy lies in the two different formulations of the VWN local correlation functiona
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f1c890fd7cd9e62256b2d604e6e7759
https://doi.org/10.1016/s0009-2614(97)00207-8
https://doi.org/10.1016/s0009-2614(97)00207-8
Publikováno v:
Journal of the American Chemical Society. 119:1990-1996
Ab initio MO calculations at the MP2/6-311G** level of theory show that the thiosulfoxide H2SS is 143 kJ mol-1 less stable than the disulfane HSSH, separated by an activation barrier of 210 kJ mol-1. Using much higher levels of theory, these results
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb7978b129ce4aca1022af0ad925a8e4
https://doi.org/10.1021/ja9624026
https://doi.org/10.1021/ja9624026
Autor:
Roland H. Hertwig, Helmut Schwarz, Wolfram Koch, Jan Hrušák, and Detlef Schröder, Peter Schwerdtfeger
Publikováno v:
The Journal of Physical Chemistry. 100:12253-12260
The cationic (C2H4)M+ complexes (M = Cu, Ag, and Au) have been examined by different ab initio molecular orbital, density functional (DFT), and density functional/Hartree−Fock (DFT/HF) hybrid methods using relativistic effective core potentials and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3b8046cf41cb84863d4d8691583fb9fa
https://doi.org/10.1021/jp953064i
https://doi.org/10.1021/jp953064i