Bühl M - Search Results

1

Thermal effects and vibrational corrections to transition metal NMR chemical shifts.

Grigoleit S, Bühl M. Grigoleit S, et al. Among authors: buhl m. Chemistry. 2004 Oct 25;10(21):5541-52. doi: 10.1002/chem.200400256. Chemistry. 2004. PMID: 15457510

2

Simulation of 59Co NMR chemical shifts in aqueous solution.

Bühl M, Grigoleit S, Kabrede H, Mauschick FT. Bühl M, et al. Chemistry. 2005 Dec 23;12(2):477-88. doi: 10.1002/chem.200500285. Chemistry. 2005. PMID: 16196064

3

Computational (59)Co NMR Spectroscopy: Beyond Static Molecules.

Grigoleit S, Bühl M. Grigoleit S, et al. Among authors: buhl m. J Chem Theory Comput. 2005 Mar;1(2):181-93. doi: 10.1021/ct049920o. J Chem Theory Comput. 2005. PMID: 26641288

4

Medium effects on 51V NMR chemical shifts: a density functional study.

Bühl M, Parrinello M. Bühl M, et al. Chemistry. 2001 Oct 15;7(20):4487-94. doi: 10.1002/1521-3765(20011015)7:20<4487::aid-chem4487>3.0.co;2-g. Chemistry. 2001. PMID: 11695683

5

51V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase.

Waller MP, Bühl M, Geethalakshmi KR, Wang D, Thiel W. Waller MP, et al. Among authors: buhl m. Chemistry. 2007;13(17):4723-32. doi: 10.1002/chem.200700295. Chemistry. 2007. PMID: 17440907

6

Computational study of structures and properties of metallaboranes: cobalt bis(dicarbollide).

Bühl M, Hnyk D, Machácek J. Bühl M, et al. Chemistry. 2005 Jul 4;11(14):4109-20. doi: 10.1002/chem.200401202. Chemistry. 2005. PMID: 15861374

7

Vibrational corrections to geometries of transition metal complexes from density functional theory.

Waller MP, Bühl M. Waller MP, et al. Among authors: buhl m. J Comput Chem. 2007 Jul 15;28(9):1531-1537. doi: 10.1002/jcc.20678. J Comput Chem. 2007. PMID: 17330938

8

Fluxional processes in diamagnetic and paramagnetic allyl dicarbonyl and 2-methylallyl dicarbonyl molybdenum histidinato complexes as revealed by spectroscopic data and density functional calculations.

van Staveren DR, Bill E, Bothe E, Bühl M, Weyhermüller T, Metzler-Nolte N. van Staveren DR, et al. Among authors: buhl m. Chemistry. 2002 Apr 2;8(7):1649-62. doi: 10.1002/1521-3765(20020402)8:7<1649::aid-chem1649>3.0.co;2-u. Chemistry. 2002. PMID: 11933093

9

Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: density functional studies on model systems.

Vyboishchikov SF, Bühl M, Thiel W. Vyboishchikov SF, et al. Among authors: buhl m. Chemistry. 2002 Sep 2;8(17):3962-75. doi: 10.1002/1521-3765(20020902)8:17<3962::AID-CHEM3962>3.0.CO;2-X. Chemistry. 2002. PMID: 12360937

10

Density functional computation of 49Ti NMR chemical shifts.

Bühl M, Mauschick FT. Bühl M, et al. Magn Reson Chem. 2004 Sep;42(9):737-44. doi: 10.1002/mrc.1405. Magn Reson Chem. 2004. PMID: 15307054

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