Publikationen von M. Bühl

Zeitschriftenartikel (84)

2009
Zeitschriftenartikel
Bühl, M.; Peters, D.; Herges, R.: Substituent effects on 61Ni NMR chemical shifts. Dalton Transactions, S. 6037 - 6044 (2009)
Zeitschriftenartikel
Geethalakshmi (Rangaswamy), K. R.; Waller, M. P.; Thiel, W.; Bühl, M.: 51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases. Journal of Physical Chemistry B 113, S. 4456 - 4465 (2009)
Zeitschriftenartikel
Stoll, R. S.; Peters, M. V.; Kuhn, A.; Heiles, S.; Goddard, R.; Bühl, M.; Thiele, C. M.; Hecht, S.: Photoswitchable Catalysts: Correlating Structure and Conformational Dynamics with Reactivity by a Combined Experimental and Computational Approach. Journal of the American Chemical Society 131, S. 357 - 367 (2009)
2008
Zeitschriftenartikel
Hou, Z.; Theyssen, N.; Brinkmann, A.; Klementiev, K. V.; Grünert, W.; Bühl, M.; Schmidt, W.; Spliethoff, B.; Tesche, B.; Weidenthaler, C. et al.; Leitner, W.: Supported palladium nanoparticles on hybrid mesoporous silica: Structure/activity-relationship in the aerobic alcohol oxidation using supercritical carbon dioxide. Journal of Catalysis 258 (2), S. 315 - 323 (2008)
Zeitschriftenartikel
Bühl, M.; Golubnychiy, V.: Density-functional computation of ⁹⁹Tc NMR chemical shifts. Magnetic Resonance in Chemistry 46, S. S36 - S44 (2008)
Zeitschriftenartikel
Bühl, M.; Sieffert, N.; Golubnychiy, V.; Wipff, G.: Density functional theory study of uranium(VI) aquo chloro complexes in aqueous solution. Journal of Physical Chemistry A 112, S. 2428 - 2436 (2008)
Zeitschriftenartikel
Hnyk, D.; Wann, D. A.; Holub, J.; Bühl, M.; Robertson, H. E.; Rankin, D. W. H.: The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB₁₁H₁₁, determined by the concerted use of electron diffraction and computational methods. Dalton Transactions, S. 96 - 100 (2008)
Zeitschriftenartikel
Šarić, A.; Vrček, V.; Bühl, M.: Density functional study of protonated formylmetallocenes. Organometallics 27, S. 394 - 401 (2008)
Zeitschriftenartikel
Waller, M. P.; Geethalakshmi, K. R.; Bühl, M.: V-51 NMR chemical shifts from quantum-mechanical/molecular-mechanical models of vanadium bromoperoxidase. Journal of Physical Chemistry B 112, S. 5813 - 5823 (2008)
2007
Zeitschriftenartikel
Bühl, M.; Diss, R.; Wipff, G.: Coordination mode of nitrate in Uranyl(VI) complexes: A first-principles molecular dynamics study. Inorganic Chemistry 46, S. 5196 - 5206 (2007)
Zeitschriftenartikel
Bühl, M.; Golubnychiy, V.: On the intermediacy of chlorinated alkylcobalt complexes in the reductive dehalogenation of chloroalkenes. A first-principles molecular dynamics study. Organometallics 26, S. 6213 - 6218 (2007)
Zeitschriftenartikel
Bühl, M.; Golubnychiy, V.: Binding of pertechnetate to uranyl(VI) in aqueous solution. A density functional theory molecular dynamics study. Inorganic Chemistry 46, S. 8129 - 8131 (2007)
Zeitschriftenartikel
Bühl, M.; Hnyk, D.; Macháček, J.: Computational studies of structures and properties of metallaboranes. Part 3: Protonated iron bis(dicarbollide), [3-Fe-(1,2-C₂B₉H₁₁)₂H]⁻. Inorganic Chemistry 46, S. 1771 - 1777 (2007)
Zeitschriftenartikel
Bühl, M.; Vinković Vrček, I.; Kabrede, H.: Dehalogenation of chloroalkenes at cobalt centers. A model density functional study. Organometallics 26, S. 1494 - 1504 (2007)
Zeitschriftenartikel
de M. Cruz, M. T.; de M. Carneiro, J. W.; Aranda, D. A. G.; Bühl, M.: Density functional theory study of benzene adsorption on small pd and pt clusters. Journal of Physical Chemistry C 111, S. 11068 - 11076 (2007)
Zeitschriftenartikel
Geethalakshmi, K. R.; Waller, M. P.; Bühl, M.: The presumption of innocence? A DFT-directed verdict on oxidized amavadin and vanadium catecholate complexes. Inorganic Chemistry 46, S. 11297 - 11307 (2007)
Zeitschriftenartikel
Hrib, C. G.; Ruthe, F.; Seppälä, E.; Bätcher, M.; Druckenbrodt, C.; Wismach, C.; Jones, P. G.; du Mont, W.-W.; Lippolis, V.; Devillanova, F. A. et al.; Bühl, M.: The bromination of bulky trialkylphosphane selenides R₂R'PSe (R, R' = iPr or tBu) studied by physical and computational methods. European Journal of Inorganic Chemistry, S. 4693 - 4693 (2007)
Zeitschriftenartikel
Vinkovič Vrček, I.; Biruš, M.; Bühl, M.: Structure and bonding of vanadium(V) complexes with hydroxyurea in aqueous solution: Density functional theory investigations of isomers and intramolecular rearrangements. Inorganic Chemistry 46, S. 1488 - 1501 (2007)
Zeitschriftenartikel
Waller, M. P.; Braun, H.; Hojdis, N.; Bühl, M.: Geometries of second-row transition-metal complexes from density-functional theory. Journal of Chemical Theory and Computation 3, S. 2234 - 2242 (2007)
Zeitschriftenartikel
Waller, M. P.; Bühl, M.: Vibrational corrections to geometries of transition metal complexes from density functional theory. Journal of Computational Chemistry 28, S. 1531 - 1537 (2007)
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