Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Frank T. Mauschick"'
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:
Thomas Vad, Reinhard Mörtel, Klaus Angermund, Michael Bühl, Franz Gassner, Hartwig Modrow, Richard Mynott, Eckhard Dinjus, Martin Kaupp, G. Köhl, Helmut Bönnemann, Heinz-Günter Haubold, Frank T. Mauschick, Bernd Tesche, Josef Hormes, Uwe Endruschat, N. Waldöfner
Publikováno v:
The Journal of Physical Chemistry B. 107:7507-7515
The synthesis of colloidal Pt particles obtained from the reaction between platinum acetylacetonate (Pt(acac)2) and Al(CH3)3 was monitored, and the formation of the Pt colloid via “reductive stabilization” was established by a combination of tech
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::55903e1a54638c4876105572d4f79469
https://doi.org/10.1021/jp022615j
https://doi.org/10.1021/jp022615j
Autor:
Frank T. Mauschick, Michael Bühl
Publikováno v:
Organometallics. 22:1422-1431
Catalytic conversion of MeOH and SiH 4 to MeOSiH 3 and H 2 at a [Fe(Cp)(CO)(PR 3 )] + center was studied computationally at a gradient-corrected level of density functional theory (BP86). Intermediates and transition states for R' = H and Ph were cha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d6f2e1deb06b9ef5d69c86758215a6b
https://doi.org/10.1021/om020890m
https://doi.org/10.1021/om020890m
Autor:
Eckhard Dinjus, Klaus Angermund, Helmut Bönnemann, G. Köhl, Josef Hormes, Bernd Tesche, Heinz-Günter Haubold, Richard Mynott, Michael Bühl, Franz Gassner, Hartwig Modrow, Uwe Endruschat, Thomas Vad, Frank T. Mauschick, Reinhard Mörtel, N. Waldöfner
Publikováno v:
Angewandte Chemie. 114:4213-4216
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a40fe3215917489353c47fffda8d2149
https://doi.org/10.1002/1521-3757(20021104)114:21<4213::aid-ange4213>3.0.co
https://doi.org/10.1002/1521-3757(20021104)114:21<4213::aid-ange4213>3.0.co
Publikováno v:
Angewandte Chemie International Edition. 41:2312-2315
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a26b7faabac555aa9cf98b5abcc04a4e
https://doi.org/10.1002/1521-3773(20020703)41:13<2312::aid-anie2312>3.0.co
https://doi.org/10.1002/1521-3773(20020703)41:13<2312::aid-anie2312>3.0.co
Publikováno v:
Angewandte Chemie. 114:2417-2420
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cde645463698454654050286d190c296
https://doi.org/10.1002/1521-3757(20020703)114:13<2417::aid-ange2417>3.0.co
https://doi.org/10.1002/1521-3757(20020703)114:13<2417::aid-ange2417>3.0.co
Autor:
Michael Bühl, Frank T. Mauschick
Publikováno v:
Journal of Organometallic Chemistry. 648:126-133
According to density functional calculations (BP86/AE1+ZPE level) for a model system with L=HC(O)CHC(O)H, cationic titanium complexes of the type L2TiR+ (R=growing alkyl chain) can be viable intermediates in the homogeneous olefin polymerisation cata
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::673d1857c2f934a645029875d45c44d0
https://doi.org/10.1016/s0022-328x(01)01448-6
https://doi.org/10.1016/s0022-328x(01)01448-6
Autor:
Frank T. Mauschick, Michael Bühl
Publikováno v:
Phys. Chem. Chem. Phys.. 4:5508-5514
Thermal and solvent effects on δ(57Fe) of [Fe(CN)5(NO)]2− (1) and [Fe(CN)6]4− (2) were simulated with two molecular-dynamics (MD)-based approaches. Employing the BP86 functional, Car–Parrinello (CP) and Born–Oppenheimer (BO) MD simulations w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::126ec40b5b0b6365ec032e11935dd38b
https://doi.org/10.1039/b202894h
https://doi.org/10.1039/b202894h
Autor:
Michael Bühl, Frank T. Mauschick
Publikováno v:
Magnetic resonance in chemistry : MRC. 42(9)
49Ti chemical shifts of TiX4 (X = Cl, Br, F), TiClnMe(4-n) (n = 0-3), Ti(C5H5)2X2 (X = F, Cl, Br) and Ti(CO)6(2-) were computed, using geometries optimized with the gradient-corrected BP86 density functional, at the GIAO (gauge-including atomic orbit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe78ff61c82e6e48c741bd3e5b476ab8
https://pubmed.ncbi.nlm.nih.gov/15307054
https://pubmed.ncbi.nlm.nih.gov/15307054
Publikováno v:
High Performance Computing in Science and Engineering, Munich 2002
High Performance Computing in Science and Engineering, Munich 2002, Springer-Verlag Berlin, pp.189-199, 2003, 3-540-00474-2
High Performance Computing in Science and Engineering, Munich 2002 ISBN: 9783642624469
High Performance Computing in Science and Engineering, Munich 2002, Springer-Verlag Berlin, pp.189-199, 2003, 3-540-00474-2
High Performance Computing in Science and Engineering, Munich 2002 ISBN: 9783642624469
Effects of thermal motion and interaction with a solvent on NMR chemical shifts of transition-metal complexes are studied with an approach based on molecular dynamics simulations and averaging of magnetic shieldings computed for snapshots along the t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f8b841b364d4f371f8212fb29aa08bf
https://hal.archives-ouvertes.fr/hal-02986419
https://hal.archives-ouvertes.fr/hal-02986419
