| Calculation of NMR and EPR Parameters M Kaupp, M Buhl, VG Malkin Wiley, 2004 | 1062 | 2004 |
| Spherical aromaticity of fullerenes M Bühl, A Hirsch Chemical Reviews 101 (5), 1153-1184, 2001 | 636 | 2001 |
| Geometries of transition-metal complexes from density-functional theory M Bühl, H Kabrede Journal of Chemical Theory and Computation 2 (5), 1282-1290, 2006 | 619 | 2006 |
| Geometries of third-row transition-metal complexes from density-functional theory M Buhl, C Reimann, DA Pantazis, T Bredow, F Neese Journal of chemical theory and computation 4 (9), 1449-1459, 2008 | 465 | 2008 |
| Encyclopedia of computational chemistry P von Ragué Schleyer, PR Schreiner, HF Schaefer III, WL Jorgensen, ... | 429 | 1998 |
| Synthesis, structure, theoretical studies, and ligand exchange reactions of monomeric, T-shaped arylpalladium (II) halide complexes with an additional, weak agostic interaction JP Stambuli, CD Incarvito, M Bühl, JF Hartwig Journal of the American Chemical Society 126 (4), 1184-1194, 2004 | 344 | 2004 |
| Synthesis, characterization, and reactivity of monomeric, arylpalladium halide complexes with a hindered phosphine as the only dative ligand JP Stambuli, M Bühl, JF Hartwig Journal of the American Chemical Society 124 (32), 9346-9347, 2002 | 341 | 2002 |
| The DFT route to NMR chemical shifts M Bühl, M Kaupp, OL Malkina, VG Malkin Journal of computational chemistry 20 (1), 91-105, 1999 | 332 | 1999 |
| Application and evaluation of ab initio chemical shift calculations for boranes and carboranes. How reliable are" accurate" experimental structures? M Buehl, PR Schleyer Journal of the American Chemical Society 114 (2), 477-491, 1992 | 233 | 1992 |
| Ab initio molecular dynamics of liquid 1, 3-dimethylimidazolium chloride M Bühl, A Chaumont, R Schurhammer, G Wipff The Journal of Physical Chemistry B 109 (39), 18591-18599, 2005 | 226 | 2005 |
| Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: density functional studies on model systems SF Vyboishchikov, M Bühl, W Thiel Chemistry–A European Journal 8 (17), 3962-3975, 2002 | 225 | 2002 |
| Hydrogen generation from alcohols catalyzed by ruthenium− triphenylphosphine complexes: multiple reaction pathways N Sieffert, M Bühl Journal of the American Chemical Society 132 (23), 8056-8070, 2010 | 217 | 2010 |
| Structure of lithium isodicyclopentadienide and lithium cyclopentadienide in tetrahydrofuran solution. A combined NMR, IGLO, and MNDO study LA Paquette, W Bauer, MR Sivik, M Buehl, M Feigel, PR Schleyer Journal of the American Chemical Society 112 (24), 8776-8789, 1990 | 192 | 1990 |
| Geometries of second-row transition-metal complexes from density-functional theory MP Waller, H Braun, N Hojdis, M Bühl Journal of chemical theory and computation 3 (6), 2234-2242, 2007 | 186 | 2007 |
| The relation between endohedral chemical shifts and local aromaticities in fullerenes M Bühl Chemistry–A European Journal 4 (4), 734-739, 1998 | 184 | 1998 |
| Density functional computations of transition metal NMR chemical shifts: dramatic effects of Hartree-Fock exchange M Bühl Chemical physics letters 267 (3-4), 251-257, 1997 | 166 | 1997 |
| Photoswitchable catalysts: correlating structure and conformational dynamics with reactivity by a combined experimental and computational approach RS Stoll, MV Peters, A Kuhn, S Heiles, R Goddard, M Bühl, CM Thiele, ... Journal of the American Chemical Society 131 (1), 357-367, 2009 | 158 | 2009 |
| Noncovalent interactions in a transition-metal triphenylphosphine complex: a density functional case study N Sieffert, M Bühl Inorganic chemistry 48 (11), 4622-4624, 2009 | 155 | 2009 |
| Medium Effects on 51V NMR Chemical Shifts: A Density Functional Study M Bühl, M Parrinello Chemistry–A European Journal 7 (20), 4487-4494, 2001 | 144 | 2001 |
| Effect of hydration on coordination properties of uranyl (VI) complexes. A first-principles molecular dynamics study M Bühl, H Kabrede, R Diss, G Wipff Journal of the American Chemical Society 128 (19), 6357-6368, 2006 | 132 | 2006 |
