Publications of M. Bühl

Bühl, M.; Peters, D.; Herges, R. Substituent Effects on ⁶¹Ni NMR Chemical Shifts. Dalton Transactions 2009, 6037–6044.

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 2009, 113, 4456–4465.

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 2009, 131, 357–367.

Hou, Z.; Theyssen, N.; Brinkmann, A.; Klementiev, K. V.; Grünert, W.; Bühl, M.; Schmidt, W.; Spliethoff, B.; Tesche, B.; Weidenthaler, C.; Leitner, W. Supported Palladium Nanoparticles on Hybrid Mesoporous Silica: Structure/Activity-Relationship in the Aerobic Alcohol Oxidation Using Supercritical Carbon Dioxide. Journal of Catalysis 2008, 258, 315–323.

Bühl, M.; Golubnychiy, V. Density-Functional Computation of ⁹⁹Tc NMR Chemical Shifts. Magnetic Resonance in Chemistry 2008, 46, S36–S44.

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 2008, 112, 2428–2436.

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 2008, 96–100.

Šarić, A.; Vrček, V.; Bühl, M. Density Functional Study of Protonated Formylmetallocenes. Organometallics 2008, 27, 394–401.

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 2008, 112, 5813–5823.

Bühl, M.; Diss, R.; Wipff, G. Coordination Mode of Nitrate in Uranyl(VI) Complexes: A First-Principles Molecular Dynamics Study. Inorganic Chemistry 2007, 46, 5196–5206.

Bühl, M.; Golubnychiy, V. On the Intermediacy of Chlorinated Alkylcobalt Complexes in the Reductive Dehalogenation of Chloroalkenes. A First-Principles Molecular Dynamics Study. Organometallics 2007, 26, 6213–6218.

Bühl, M.; Golubnychiy, V. Binding of Pertechnetate to Uranyl(VI) in Aqueous Solution. A Density Functional Theory Molecular Dynamics Study. Inorganic Chemistry 2007, 46, 8129–8131.

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 2007, 46, 1771–1777.

Bühl, M.; Vinković Vrček, I.; Kabrede, H. Dehalogenation of Chloroalkenes at Cobalt Centers. A Model Density Functional Study. Organometallics 2007, 26, 1494–1504.

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 2007, 111, 11068–11076.

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 2007, 46, 11297–11307.

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.; 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 2007, 4693–4693.

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 2007, 46, 1488–1501.

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 2007, 3, 2234–2242.

Waller, M. P.; Bühl, M. Vibrational Corrections to Geometries of Transition Metal Complexes from Density Functional Theory. Journal of Computational Chemistry 2007, 28, 1531–1537.