Publications of M. Bühl
All genres
Journal Article (84)
2009
Journal Article
Substituent effects on 61Ni NMR chemical shifts. Dalton Transactions, pp. 6037 - 6044 (2009)
Journal Article
113, pp. 4456 - 4465 (2009)
51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases. Journal of Physical Chemistry B
Journal Article
131, pp. 357 - 367 (2009)
Photoswitchable Catalysts: Correlating Structure and Conformational Dynamics with Reactivity by a Combined Experimental and Computational Approach. Journal of the American Chemical Society 2008
Journal Article
258 (2), pp. 315 - 323 (2008)
Supported palladium nanoparticles on hybrid mesoporous silica: Structure/activity-relationship in the aerobic alcohol oxidation using supercritical carbon dioxide. Journal of Catalysis
Journal Article
46, pp. S36 - S44 (2008)
Density-functional computation of ⁹⁹Tc NMR chemical shifts. Magnetic Resonance in Chemistry
Journal Article
112, pp. 2428 - 2436 (2008)
Density functional theory study of uranium(VI) aquo chloro complexes in aqueous solution. Journal of Physical Chemistry A
Journal Article
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, pp. 96 - 100 (2008)
Journal Article
27, pp. 394 - 401 (2008)
Density functional study of protonated formylmetallocenes. Organometallics
Journal Article
112, pp. 5813 - 5823 (2008)
V-51 NMR chemical shifts from quantum-mechanical/molecular-mechanical models of vanadium bromoperoxidase. Journal of Physical Chemistry B 2007
Journal Article
46, pp. 5196 - 5206 (2007)
Coordination mode of nitrate in Uranyl(VI) complexes: A first-principles molecular dynamics study. Inorganic Chemistry
Journal Article
26, pp. 6213 - 6218 (2007)
On the intermediacy of chlorinated alkylcobalt complexes in the reductive dehalogenation of chloroalkenes. A first-principles molecular dynamics study. Organometallics
Journal Article
46, pp. 8129 - 8131 (2007)
Binding of pertechnetate to uranyl(VI) in aqueous solution. A density functional theory molecular dynamics study. Inorganic Chemistry
Journal Article
46, pp. 1771 - 1777 (2007)
Computational studies of structures and properties of metallaboranes. Part 3: Protonated iron bis(dicarbollide), [3-Fe-(1,2-C₂B₉H₁₁)₂H]⁻. Inorganic Chemistry
Journal Article
26, pp. 1494 - 1504 (2007)
Dehalogenation of chloroalkenes at cobalt centers. A model density functional study. Organometallics
Journal Article
111, pp. 11068 - 11076 (2007)
Density functional theory study of benzene adsorption on small pd and pt clusters. Journal of Physical Chemistry C
Journal Article
46, pp. 11297 - 11307 (2007)
The presumption of innocence? A DFT-directed verdict on oxidized amavadin and vanadium catecholate complexes. Inorganic Chemistry
Journal Article
The bromination of bulky trialkylphosphane selenides R₂R'PSe (R, R' = iPr or tBu) studied by physical and computational methods. European Journal of Inorganic Chemistry, p. 4693 - 4693 (2007)
Journal Article
46, pp. 1488 - 1501 (2007)
Structure and bonding of vanadium(V) complexes with hydroxyurea in aqueous solution: Density functional theory investigations of isomers and intramolecular rearrangements. Inorganic Chemistry
Journal Article
3, pp. 2234 - 2242 (2007)
Geometries of second-row transition-metal complexes from density-functional theory. Journal of Chemical Theory and Computation
Journal Article
28, pp. 1531 - 1537 (2007)
Vibrational corrections to geometries of transition metal complexes from density functional theory. Journal of Computational Chemistry