-Vierring-Aromat mit stark reduzierter 1,3-Wechselwirkung. M. Pilz, J. Allwohn, M. Bühl, P. v. R. Schleyer, A. Berndt, Z. Naturforsch. 1991, 46b, 1085-1090.
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(1) Theoretical Refinement of the B5H11 Structure.
Application of IGLO Chemical Shift Calculations.
P. v. R. Schleyer, M. Bühl, U. Fleischer, W. Koch, Inorg. Chem.
1990, 29, 153-155.
(2) On the Nature of Pyrazolylborane. An Ab initio/IGLO/NMR Study.
P. v. R. Schleyer, M. Bühl, Angew. Chem. 1990, 102
, 320-322; Angew. Chem. Int. Ed. Engl. 1990, 29, 304-306.
(3) Application of the Combined Ab initio/IGLO/NMR Method to Resolve the
B6H12 Structural Question.
M. Bühl, P. v. R. Schleyer, Angew. Chem. 1990, 102
, 962-964; Angew. Chem. Int. Ed. Engl. 1990, 29, 886-888.
(4) Azaboriridine-Borane: a Non-Classical Acid-Base Adduct.
P. Paetzold, B. Redenz-Stormanns, R. Boese, M. Bühl, P. v. R. Schleyer,
Angew. Chem. 1990, 102, 1059-1060; Angew. Chem.
Int. Ed. Engl. 1990, 29, 1059-1060.
(5) Structure of Lithium Isodicyclopentadienide and Lithium Cyclopentadienide
in Tetrahydrofuran Solution. A Combined NMR, IGLO, and MNDO Study.
L. A. Paquette, W. Bauer, M. R. Sivik, M. Bühl, M. Feigel, P. v. R.
Schleyer, J. Am. Chem. Soc. 1990, 112, 8776-8789.
(6) Ab initio Geometries and Chemical Shift Calculations for Neutral Boranes
and Borane Anions.
M. Bühl, P. v. R. Schleyer, in G. A. Olah, K. Wade, R. E. Williams
(Eds.), Electron Deficient Boron and Carbon Clusters, Wiley, New York,
1991, Chapter 4, pp. 113-142.
(7) Synthese und Eigenschaften von 1,2,3,4-Thiadiazaboretidinen. Kristallstruktur
des 2,4-Di-tert.-butyl-3-phenyl-1,2,4,3-thiadiazaboretidins.
C. D. Habben, A. Heine, G. M. Sheldrick, D. Stalke, M. Bühl, P. v.
R. Schleyer, Chem. Ber. 1991, 124, 47-50.
(8) Applications and Evaluations of IGLO Chemical Shift Calculations for
Organolithium Compounds.
M. Bühl, N. J. R. v. E. Hommes, P. v. R. Schleyer, U. Fleischer, W.
Kutzelnigg, J. Am. Chem. Soc. 1991, 113, 2459-2465.
(9) Allylborane and its Isomers. An Ab Initio Study of the C3
BH7 Potential Energy Surface, The Barrier to 1,3-Shifts in Allylboranes,
and Nonclassical Boracyclobutane, Cyclopropylborane, and Vinylborane Structures.
M. Bühl, P. v. R. Schleyer, M. R. Ibrahim, T. Clark, J. Am.
Chem. Soc. 1991, 113, 2466-2471.
(10) Konformation und Lichtabsorption von Hexa-1,5-dien-3,4-dion (Divinylglyoxal).
M. Bühl, R. Kramme, H.-D. Martin, B. Mayer, G. Nowack, Chem. Ber.
1991, 124, 821-826.
(11) The Structures of the hypho-Compounds B5H12
- and B6H14. Application of the Combined Ab
Initio/IGLO/NMR Method.
M. Bühl, P. v. R. Schleyer, M. L. McKee, Heteroatom Chem.
1991, 2, 499-506.
(12) A Comparative Theoretical Study of the Allyl Alkali Metals.
N. J. R. v. E. Hommes, M. Bühl, P. v. R. Schleyer, Y.-D. Wu, J.
Organomet. Chem. 1991, 409, 307-320.
(13) On the Origin of the Antipodal Effect in closo-Heteroboranes.
M. Bühl, P. v. R. Schleyer, Z. Havlas, D. Hnyk, S. Hermanek, Inorg.
Chem. 1991, 30, 3107-3111.
(14) Ein 2
-Vierring-Aromat mit stark reduzierter 1,3-Wechselwirkung.
M. Pilz, J. Allwohn, M. Bühl, P. v. R. Schleyer, A. Berndt, Z.
Naturforsch. 1991, 46b, 1085-1090.
(15) Solvation Effects on Geometry and Chemical Shifts. An Ab Initio/IGLO
Reconciliation of Apparent Experimental Inconsistencies on H3
BNH 3.
M. Bühl, T. Steinke, P. v. R. Schleyer, R. Boese, Angew. Chem.
1991, 103, 1179-1180; Angew. Chem. Intern. Ed. Engl.
1991, 30, 1160-1161.
(16) Decaethyl-2,6,8,10-tetracarba-nido-decaboran(10) - Herstellung, Struktur
im festen Zustand und Stabilität.
R. Köster, G. Seidel, B. Wrackmeyer, D. Bläser, R. Boese, M.
Bühl, P. v. R. Schleyer, Chem. Ber. 1991, 124,
2715-2724.
(17) The Crystal Structure of Triethylborane, Large Hyperconjugative and
Inductive Effects on Bond Angles. An Ab Initio Investigation.
R. Boese, D. Bläser, N. Niederprüm, M. Nüsse, W. A. Brett,
P. v. R. Schleyer, M. Bühl, N. J. R. v. E. Hommes, Angew. Chem.
1992, 104, 356-358; Angew. Chem. Int. Ed. Engl.
1992 , 31, 314-316.
(18)
Application and Evaluation of Ab Initio Chemical Shift Calculations for
Boranes and Carboranes. How Reliable are "Accurate" Experimental Structures?
M. Bühl, P. v. R. Schleyer, J. Am. Chem. Soc. 1992,
114, 477-491.
(19) On the Molecular Structure of 1-Thia-closo-dodecaborane(11) Studied
by Electron Diffraction Complemented by Ab Initio Calculations.
D. Hnyk, E. Vajda, M. Bühl, P. v. R. Schleyer, Inorg. Chem.
1992, 31, 2464-2467.
(20) Vinyloxyborane and Its Isomers. An Ab Initio Study of the C2
H5BO Potential Energy Surface, the Barrier to 1,3-Shifts in 
-Ketoboranes, and the Mechanism of the Carbonylation Reaction of Boranes.
M. R. Ibrahim, M. Bühl, R. Knab, P. v. R. Schleyer, J. Comput.
Chem. 1992, 13, 423-428.
(21) An Ab Initio/IGLO/NMR Study of the Nido-Carborane C2B
6H10.
J. W. Bausch, G. K. S. Prakash, R. E. Williams, M. Bühl, P. v. R.
Schleyer, Inorg. Chem. 1992, 31, 3060-3062.
(22) The Structure of B8H82- in Solution.
Is B8H9- also Involved? An Ab Initio/IGLO/NMR
Study.
M. Bühl, A. M. Mebel, O. P. Charkin, P. v. R. Schleyer, Inorg.
Chem. 1992, 31, 3769.
(23) Homoconjugation in 7-Boranorbornene and 7-Boranorbornadiene: Comparison
with the Isoelectronic 7-Norbornenyl and 7-Norbornadienyl Cations.
J. M. Schulman, R. L. Disch, P. v. R. Schleyer, M. Bühl, M. Bremer,
W. Koch, J. Am. Chem. Soc. 1992, 114, 7897-7901.
(24) Homodiboriranides: The Simplest Negatively Charged Homoaromatic Compounds.
P. Willershausen, C. Kybart, N. Stamatis, W. Massa, M. Bühl, P. v.
R. Schleyer, A. Berndt, Angew. Chem. 1992, 104, 1278;
Angew. Chem. Intern. Ed. Engl. 1992, 31, 1238-1240.
(25) Theoretical Characterization of the Transition Structure for an S
N2 Reaction at Neutral Nitrogen.
M. Bühl, H. F. Schaefer III, J. Am. Chem. Soc. 1993,
115, 364-365.
(26) Theoretical Refinements of the endo and the exo Structures of Tetraborane(8)Carbonyl.
M. Bühl, P. v. R. Schleyer, Struct. Chem. 1993, 4
, 1-4.
(27) Structure and Nonrigidity of B10H11-
. An Ab Initio/IGLO/NMR Study.
A. M. Mebel, O. P. Charkin, M. Bühl, P. v. R. Schleyer, Inorg.
Chem. 1993, 32, 463-468.
(28) A Combined NMR/IGLO/Ab Initio Study of the C2B10
H13- Isomers.
M. L. McKee, M. Bühl, P. v. R. Schleyer, Inorg. Chem. 1993
, 32, 1712-1715.
(29) Molecular Structure of 1-Aza-closo-dodecaborane(12). Experimental
and Theoretical Refinement.
D. Hnyk, M. Bühl, P. v. R. Schleyer, H. V. Volden, S. Gundersen, J.
Müller, P. Paetzold, Inorg. Chem. 1993, 32, 2442-2445.
(30) On the BO Bond Length in Oxadiboriranes.
M. Bühl, R. Boese, P. v. R. Schleyer, H. F. Schaefer III, Angew.
Chem. 1993, 105, 1265-1266.
(31) Theoretical Investigation of Four-Center Two-Electron Bonding Involving
Boron Derivatives.
M. L. McKee, M. Bühl, O. P. Charkin, P. v. R. Schleyer, Inorg.
Chem. 1993, 32, 4549-4554.
(32) The SN2 Reaction at Neutral Nitrogen,
Transition State Geometries and Intrinsic Barriers. An Ab Initio Study.
M. Bühl, H. F. Schaefer III, J. Am. Chem. Soc. 1993,
115, 9143-9147.
(33) Even More Reliable NMR Chemical Shift Computations by the GIAO-MP2
Method.
P. v. R. Schleyer, J. Gauss, M. Bühl, R. Greatrex, M. A. Fox, J.
Chem. Soc. Chem. Commun. 1993, 1766-1768.
(34) Decisive Electron Correlation Effects on Computed 11B NMR
Chemical Shifts.
Application of the GIAO-MP2 Method.
M. Bühl, J. Gauss, M. Hofmann, P. v. R. Schleyer, J. Am. Chem.
Soc. 1993, 115, 12385-12390.
(35) The Molecular Structures of Pentaborane(11), B5H11
, and Hexaborane(12), B6H12, in the Gas Phase as
Determined by Electron Diffraction and Ab Initio Calculations.
P. T. Brain, D. Hnyk, D. W. H. Rankin, M. Bühl, P. v. R. Schleyer,
Polyhedron 1994, 13, 1453-1466.
(36) The Molecular Structure of Dimethylenetetraborane, B4H
8(CH2)2, as Determined by Gas-Phase Electron
Diffraction and Ab Initio Calculations.
D. Hnyk, P. T. Brain, D. W. H. Rankin, H. E. Robinson, R. Greatrex, N.
N. Greenwood, M. Kirk, M. Bühl, P. v. R. Schleyer, Inorg. Chem.
1994, 33, 2572-2578.
(37) Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds,
An Ab Initio Study.
M. Bühl, W. Thiel, H. Jiao, P. v. R. Schleyer, M. Saunders, F. A.
L. Anet, J. Am. Chem. Soc. 1994, 116, 6005-6006.
(38) The Structure of Phenylsulfanylacetylene, PhSCCH, as Determined in
the Gas Phase by Electron Diffraction, in the Crystalline Phase at 150 K
by X-Ray Diffraction and by Ab Initio Computations.
A. J. Blake, P. T. Brain, R. O. Gould, H. McNab, D. W. H. Rankin, H. E.
Robertson, P. Amaro, I. Landelle, M. Bühl, J. Chem. Soc. Perkin Trans.
2 , 1994, 1429-1434.
(39) Molecular Structure of Gaseous 1,7-Dichloro-1,7-dicarba-closo-dodecaborane(12),
1,7-C2B10H10, as studied by Electron Diffraction
and Ab Initio Calculations.
D. Hnyk, P. T. Brain, H. E. Robertson, D. W. H. Rankin, M. Hofmann, P.
v. R. Schleyer, M. Bühl, J. Chem. Soc. Dalton Trans. 1994
, 2885-2890.
(40) On the Molecular Structure of 1,2-Dicarba-closo-decaborane(10)
as Studied by the Concerted Use of Electron Diffraction and Ab Initio Calculations.
D. Hnyk, D. W. H. Rankin, H. Robertson, M. Hofmann, M. Bühl, P. v.
R. Schleyer, Inorg. Chem. 1994, 33, 4781-4786.
(41) Ab Initio Helium NMR Chemical Shifts of Endohedral Fullerene Compounds
He@Cn (n=32-180).
M. Bühl, W. Thiel, Chem. Phys. Lett. 1995, 233
, 585-589.
(42) Ab Initio Computation of 77Se NMR Chemical Shifts with
the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods.
M. Bühl, W. Thiel, U. Fleischer, W. Kutzelnigg, J. Phys. Chem.
1995, 99, 4000-4007.
(43) Magnetic Properties of C60H36 Isomers
M. Bühl, W. Thiel, U. Schneider, J. Am. Chem. Soc. 1995
, 117, 4623-4627.
(44) 2,4-Ethanotetraborane Derivatives. 2. Synthesis, Characterization,
and Gas-Phase Structures of 2,4-(MeCHCH2)B4H8
, 2,4-(trans-MeCHCHMe)B4H8, and 4-Pr-2,4-(MeCHCH
2)B4H7
P. T. Brain, M. Bühl, M. A. Fox, R. Greatrex, E. Leuschner, M. J.
Picton, D. W.
H. Rankin, H. E. Robertson, Inorg. Chem. 1995, 34,
2841-2849.
(45) An Electron Diffraction, Ab Initio and Vibrational Spectroscopic Study
of 1,2-Di-tert.-butyldisilane.
D. Hnyk, R. S. Fender, H. E. Robertson, D. W. H. Rankin, M. Bühl,
K. Hassler, K. Schenzel, J. Mol. Struct. 1995, 346, 215-229.
(46) Accurate Computations of 77Se NMR Chemical Shifts with
the GIAO-CCSD Method.
M. Bühl, J. Gauss, J. F. Stanton, Chem. Phys. Lett., 1995
, 241, 248-252.
(47) The Molecular Structures and Conformations of Bis(dichlorosilyl)amine
and Bis(dichlorosilyl)methylamine in the Gas Phase: Determination by Electron
Diffraction and by Ab Initio Calculations.
H. Fleischer, D. Hnyk, D. W. H. Rankin, H. E. Robertson, M. Bühl,
W. Thiel, Chem. Ber. 1995, 128, 807-815.
(48) The Structure of trans-3,4-Dibromotetrahydrothiophene-1,1-dioxide,
C4H6Br2SO2, as Determined in
the Gas Phase by Electron Diffraction, in the Crystalline Phase at 150 K by
X-Ray Diffraction and by Ab Initio Computations.
A. J. Blake, P. T. Brain, I. Gosney, R. O. Gould, D. W. H. Rankin, H. E.
Robertson, P. Trickey, M. Bühl, J. Chem. Soc. Perkin Trans. II
, 1995, 2293-2299.
(49) C54N6, a Potentially Aromatic Molecule.
M. Bühl, Chem. Phys. Lett. 1995, 242, 580-584.
(50) Can Large Fullerenes Be Spherical?
D. Bakowies, M. Bühl, W. Thiel, J. Am. Chem. Soc. 1995,
117, 10113-10118.
(51) Computational Evidence for a New C84 Isomer.
M. Bühl, C. v. Wüllen, Chem. Phys. Lett., 1995,
247, 63-68.
(52) A Density Functional Study on the Shape of C180 and C
240 Fullerenes.
D. Bakowies, M. Bühl, W. Thiel, Chem. Phys. Lett., 1995
, 247, 491-493.
(53) 91Zr NMR Shifts and Line Widths as Indicators of Coordination
Geometry Distortions in Ring-Bridged and Ring-Substituted Zirconocene Complexes.
M. Bühl, G. Hopp, W. v. Philipsborn, S. Beck, M. Prosenc, U. Rief,
H.-H. Brintzinger, Organometallics, 1996, 15, 778-785.
(54) Synthesis and Characterisation of Pseudocloso Iridium and Ruthenium
Carbaboranes. Molecular Structures of 1,2-Ph2-3(
-C6H6)-3,1,2-pseudocloso-RuC2B9
H9 and 1,2-Ph2-3(cym)-3,1,2-pseudocloso-RuC2
B9H9 (cym = p-cymene) and Individual Gauge for Localised
Orbitals Calculations on Carbametallaboranes.
P. T. Brain, M. Bühl, J. Cowie, Z. G. Lewis, A. J. Welch, J. Chem.
Soc. Dalton Trans, 1996, 231-237.
(55) The molecular structure of dichloroacetyl fluoride, CCl2
HCFO, as determined by gas-phase electron diffraction and ab initio computations.
P. T. Brain, D. W. H. Rankin, H. E. Robertson, M. Bühl, J. Mol.
Struct. 1996, 376, 123-132.
(56) On the Molecular Structure of 7,8-Dicarba-10-thia-nido-undecaborane(10),
the First Gaseous 11-Vertex nido Heteroborane Studied by the Combined Electron
Diffraction and ab Initio approach: The NMR Consequence of the Molecular
Geometry.
D. Hnyk, M. Hoffmann, P. v. R. Schleyer, M. Bühl, D. W. H. Rankin,
J. Phys. Chem. 1996, 100, 3434-3440.
(57) Computations of 57Fe NMR Chemical Shifts with the SOS-DFPT
Method.
M. Bühl, O. L. Malkina, V. G. Malkin, Helv. Chim. Acta 1996
, 79, 742-754.
(58) An Analysis of the Bonding Properties of Benz[a]azulene by X-Ray,
NMR, and Computational Studies.
M. Bühl, W. Kozminski, A. Linden, D. Nanz, D. Sperandio, H.-J. Hansen,
Helv. Chim. Acta 1996, 79, 837-855.
(59) Theoretical Studies on Giant Fullerenes and on Endohedral Fullerene
Complexes.
D. Bakowies, M. Bühl, S. Patchkovskii, W. Thiel, in: K. M. Kodish,
R. S. Ruoff (Eds.), Recent Advances in the Physics and Chemistry of Fullerenes
and Related Materials Vol. 3, Pennington NJ, 1996, pp. 901-910.
(60) Probing Electronic and Steric Effects on 
(71Ga) by Means of Ab Initio Chemical Shift Computations.
M. Bühl, Magn. Reson. Chem. 1996, 34, 782-790.
(61) Substituent Effects on 103Rh NMR Chemical Shifts and Reactivities.
A Density Functional Study.
M. Bühl, Organometallics, 1997, 16, 261-267.
(62)
Density functional computations of transition metal NMR chemical shifts:
Dramatic effects of Hartree-Fock exchange.
M. Bühl, Chem. Phys. Lett., 1997, 267, 251-257.
(63) The Molecular Structure of Trifluorophosphine Tetraborane(8), B
4H8PF3, as Determined in the Gas Phase by Electron
Diffraction and Ab Initio Computations.
P. T. Brain, D. W. H. Rankin, H. E. Robertson, M. A. Fox, R. Greatrex,
A. Nikrahi, M. Bühl, Inorg. Chem., 1997, 36, 1048-1054.
(64) NMR Chemical Shifts of Zr@C28. How Shielded Can 91
Zr Get?
M. Bühl, J. Phys. Chem. A, 1997, 101, 2514-2517.
(65) A Density Functional Study of the Rotational Barrier of Tricarbonyl(
4-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl
Stretching Spectra.
M. Bühl, W. Thiel, Inorg. Chem., 1997, 36, 2922-2924.
(66) Molecular Structure of Free Molecules of the Fullerene C70
from Gas-Phase Electron Diffraction.
K. Hedberg, L. Hedberg, M. Bühl, D. S. Bethune, C. A. Brown, R. D.
Johnson, J. Am. Chem. Soc., 1997, 119, 5314-5320.
(67) Chemical Shifts of Diamagnetic Azafullerenes: (C59N)
2 and C59HN.
M. Bühl, A. Curioni, W. Andreoni, Chem. Phys. Lett., 1997
, 274, 231-234.
(68) Interaction Energies and NMR Chemical Shifts of Noble Gases in C
60.
M. Bühl, S. Patchkovskii, W. Thiel, Chem. Phys. Lett., 1997
, 275, 14-18.
(69) Determination of the molecular structure of tetrakis(trimethylsilyl)hydrazine,
N2(SiMe3)4, in
the gas phase by electron diffraction.
P. T. Brain, I. A. Irving, D. W. H. Rankin, H. E. Robertson, W.-P. Leung,
M. Bühl, J. Mol. Struct. 1997, 413, 545-551.
(70)
Theoretical Investigations of NMR Chemical Shifts and Reactivities of Oxovanadium(
V) Compounds.
M. Bühl, F. A. Hamprecht, J. Comput. Chem., 1998,
19 , 113-122.
(71)
Correlation between 51V NMR Chemical Shift and Reactivity of
Oxovanadium( V) Catalysts for Ethylene Polymerization.
M. Bühl, Angew. Chem. 1998, 110, 153-155;
Angew. Chem. Int. Ed. Engl. 1998, 37, 142-144.
(72) The structures of Ga(hfac)3 and In(hfac)3 (hfac
= 1,1,1,5,5,5-hexafluoro-2,4-pentanedienato) in the Gas Phase as Studied
by Electron Diffraction and ab initio Calculations.
P. T. Brain, M. Bühl, H. E. Robertson, A. D. Jackson, P. D: Lickiss,
D. MacKerracher, D. W. H. Rankin, D. Shah, W. Thiel, J. Chem. Soc. Dalton
Trans. 1998, 545-551.
(73) Bis(chloromethylsilyl)amine and Bis(chloromethylsilyl)methylamine
; Preparation, Reactivity, and Spectroscopic Studies of Stereoisomers and
Conformers.
H. Fleischer, D. C. McKean, C. R. Pulham, M. Bühl, J. Chem. Soc.
Dalton Trans. 1998, 585-592.
(74) The Gas-Phase Molecular Structures of Bis(chloromethylsilyl)amine
and Bis(chloromethylsilyl)methylamine by Electron Diffraction and Ab initio
Calculations; Experimental Support for n(N)-
*(SiCl)-Hyperconjugation.
H. Fleischer, P. T. Brain, D. W. H. Rankin, H. E. Robertson, M. Bühl,
W. Thiel, J. Chem. Soc. Dalton Trans. 1998, 593-600.
(75)
On the Relation between Endohedral Chemical Shifts and Local Aromaticities
in Fullerenes.
M. Bühl, Chem. Eur. J. 1998, 4, 734-739.
(76) Gas-Phase Reaction of Tetraborane(10) and Ethyne: Molecular Structure
of nido-1,2-C2B3H7 in the Gas Phase.
M. A. Fox, R. Greatrex, A. Nikrahi, P. T. Brain, M. J. Picton, D. W. H.
Rankin, H. E. Robertson, M. Bühl L. Li, R. A. Beaudet, Inorg. Chem.
1998, 37, 2166-2176.
(77) 2,4-Ethanotetraborane Derivatives. 3. Determination of the molecular
structure of 2,4-(t-butylethano)tetraborane(10), 2,4-(ButCHCH
2)B4H8, in the gas phase by electron diffraction.
P. T. Brain, M. Bühl, M. A. Fox, R. Greatrex, D. Hnyk, A. Nikrahi,
D. W: H. Rankin, H.
E. Robertson, J. Mol. Struct. 1998, 445, 319-334
.
(78) Computational Studies of B4H10 Addition to Ethene.
Baskets from Boranes.
M. Bühl, M. L. McKee, Inorg. Chem., 1998, 37,
4953-4958.
(79) Structural Applications of NMR Chemical Shift Computations.
M. Bühl, in: Encyclopedia of Computational Chemistry, P. v.
R. Schleyer (Ed.), Wiley, Chichester, 1998, pp. 1835-1845.
(80)
The DFT Route to NMR Chemical Shifts.
M. Bühl, M. Kaupp, V. G. Malkin, O. L. Malkina, J. Comput. Chem
., 1999, 20, 91-105.
(81)
Steric and Electronic Effects on the 103Rh NMR Chemical Shifts
of RhI(cyclooctadiene) Compounds Bearing N-Donor Ligands.
J. G. Donkervoort, M. Bühl, J. M. Ernsting, C. J. Elsevier, Eur.
J. Inorg. Chem., 1999, 27-33.
(82) Bis(chlorosilyl)methylamine: Synthesis, Crystal Structure and Conformational
Analysis in the Gas Phase.
H. Fleischer, D. C. McKean, S. Parsons, M. Bühl, Z. Allg. Anorg.
Chem. 1999, 625, 313-320.
(83) Trendberichte Theoretische Chemie 1998: NMR- und ESR-Parameter.
M. Bühl, Nachr. Chem. Tech. Lab. 1999, 47, 191-193.
(84)
103Rh Chemical Shifts in Complexes Bearing Bidendate Chelating Phosphine
Ligands.
W. Leitner, M. Bühl, R. Fornika, C. Six, W. Baumann, E. Dinjus, M.
Kessler, C. Krüger, A. Rufinska, Organometallics 1999,
18 , 1196-1206.
(85) Comparison of the Electrophilicities of the Free and the (Tricarbonyl)iron
Coordinated Tropylium Ion.
H. Mayr, K.-H. Müller, A. R. Ofial, M. Bühl, J. Am. Chem.
Soc. 1999, 121, 2418-2424.
(86)
Variable Coordination Modes Realised with a Dihydroxyalkyldiphosphane as
a Hemilabile Ligand: A Combined 103Rh-NMR and Density-Functional
Study.
M. Bühl, W. Baumann, R. Kadyrov, A. Börner, Helv. Chim. Acta
, 1999, 82, 811-820.
(87) The 3He NMR spectra of C60F18 and
C60F36; the parallel between hydrogenation and fluorination.
O. V. Boltalina, M. Bühl, A. Khong, M. Saunders, J. M. Street, R.
Taylor, J. Chem. Soc. Perkin Trans. 2, 1999, 1475-1480.
(88)
Theoretical Study of a Vanadate-Peptide Complex.
M. Bühl, J. Comput. Chem., 1999, 20, 1254-2161.
(89) Correlations Between Transition-Metal NMR Chemical Shifts and Reactivities.
M. Bühl, in Modeling NMR Chemical Shifts, J. C. Facelli, A.
deDios (Eds.), ACS Symposium Series, Vol. 732, Washington DC, 1999, pp. 240-250.
(90) The 3He NMR Spectra of a [60]Fullerene Cation and Some
Arylated [60]Fullerenes.
P. R. Birkett, M. Bühl, A. Khong, M. Saunders, R. Taylor, J. Chem.
Soc. Perkin Trans. 2, 1999, 2037-2039.
(91) A Density Functional Study on the Formation of Stereoerrors in the
Stereoselective Propene Polymerization with Zirconocene Catalysts.
J. C. W. Lohrenz, M. Bühl, M. Weber, W. Thiel, J. Organomet.
Chem. 1999, 592, 11-21
(92)
Density-Functional Computations of 95Mo NMR Chemical Shifts.
Applications to Model Catalysts for Imine-Metathesis.
M. Bühl, Chem. Eur. J. 1999, 5, 3515-3522.
(93)
Theory Predicts Anchimeric Assistance in Olefin Polymerization with Imidovanadium(V)
Model Catalysts.
M. Bühl, Organometallics 1999, 18, 4894-4896.
(94) Experimental and Theoretical Studies of Bis(perfluorovinyl)mercury,
Hg(CF=CF2)2; Synthesis, Characterisation and Structure
in the Gaseous and Crystalline Phases.
K. K. Banger, A. K. Brisdon, P. T. Brain, S. Parsons, D. W. H. Rankin,
H. E. Robertson, B. A. Smart, M. Bühl, Inorg. Chem. 1999
, 38, 5894-5900.
(95) Modelling the 13C NMR chemical shifts of C84
fullerenes
T. Heine, M. Bühl, P. W. Fowler, G. Seifert, Chem. Phys. Lett
. 2000, 316, 373-380.
(96)
NMR Properties of Polylithiated C60.
M. Bühl, Z. Anorg. Allg. Chem. 2000, 626, 332-337.
(97)
The Amide Route in Imine Metathesis with Imidomolybdenum Catalysts: A Model
DFT Study.
M. Bühl, J. Mol. Model. 2000, 6, 112-118.
(98)
Density-Functional Study of Vanadate-Glycylserine Isomers.
M. Bühl, J. Inorg. Biochem. 2000, 80, 137-139.
(99)
Density-Functional Computations of 99Ru NMR Parameters.
M. Bühl, S. Gaemers, C. J. Elsevier, Chem. Eur. J.
2000 , 6, 3272-3280.
(100)
X-Ray Structures and DFT Calculations on Rhodium-Olefin Complexes - Comments
on the 103Rh-NMR Shift-Stability Correlation.
M. Bühl, M. Hakansson, A. M. Mahmoudkhani, L. Öhrström,
Organometallics, 2000, 19, 5589-5596.
(101)
The Structure and Dynamics of Cationic Zirconocene Complexes with Phenyl
Coordination.
M. Bühl, J. Saßmannshausen, J. Chem. Soc. Dalton Trans
. 2001, 79-84.
(102)
Spherical Aromaticity in Fullerenes.
M. Bühl, A. Hirsch, Chem. Rev., 2001, 101, 1153-1184.
(103)
On the Mechanism and Stereoselectivity of the Copper(I)-Catalyzed Cyclopropanation
of Olefins. A Combined Experimental and Density Functional Study.
M. Bühl, F. Terstegen, F. Löffler, B. Meynhardt, S. Kierse, M.
Müller, C. Näther, U. Lüning, Eur. J. Org. Chem.,
2001, 2151-2160.
(104)
Medium Effects on 51V NMR Chemical Shifts. A Density Functional
Study.
M. Bühl, M. Parrinello, Chem. Eur. J. 2001,
7, 4487-4494.
(105) Theoretical Investigations into Structures and Magnetic Properties
of Smaller Fullerenes and Their Heteroanalogues.
Z. Chen, H. Jiao, M. Bühl, A. Hirsch, W. Thiel, Theor. Chem. Acc
. 2001, 106, 352-363.
(106) Endohedral Chemical Shifts in Higher Fullerenes with 72 - 86 Carbon
Atoms.
Z. Chen, J. Cioslowski, N. Rao, D. Moncrieff, M. Bühl, A. Hirsch,
W. Thiel, Theor. Chem. Acc. 2001, 106, 364-368.
(107)
On the Mechanism of Olefin Polymerisation with Titanium-
-diketonato Complexes. A Model Density Functional Study.
M. Bühl, F. T. Mauschick, J. Organomet. Chem. 2002
, 648, 126-133.[Supporting
Information]
(108) Fluxional Processes in Diamagnetic and Paramagnetic Allyl Dicarbonyl
and 2-Methylallyl Dicarbonyl Molybdenum Histidinato Complexes as Revealed
by Spectroscopic Data and DFT Calculations.
D. R. van Staveren, E. Bill, E. Bothe, M. Bühl, T. Weyhermüller,
N. Metzler-Nolte, Chem. Eur. J. 2002, 8, 1649-1662.
(109)
Hydronium Ion Complex of 18-Crown-6: Where are the Protons? A Density Functional
Study of Static and Dynamic Properties.
M. Bühl, G. Wipff, J. Am. Chem. Soc. 2002, 124
, 4473-4480.
(110)
Remarkably Large Geometry Dependence of 57Fe NMR Chemical Shifts.
M. Bühl, F. T. Mauschick, F. Terstegen, B. Wrackmeyer, Angew. Chem.
2002, 114, 2417-2420; Angew. Chem. Int. Ed. 2002
, 41, 2312-2315.
(111)
Density-Functional Computations of 55Mn NMR Parameters.
M. Bühl, Theor. Chem. Acct. 2002, 107, 336-342.
(112) Gas-Phase Structure of (1,1,1,5,5,5-Hexafluoro-2,4-pentanedionato)(
2-1,5-cyclooctadiene)-copper(I), Cu(1,5-cod)(hfac), an Important
Precursor for Vapor Deposition of Copper.
D. Hnyk, M. Bühl, P. T. Brain, H. E. Robertson, D. W. H. Rankin,
J. Am. Chem. Soc. 2002, 124, 8078-8084.
(113) Synthesis, Characterization and Reactivity of Monomeric, Arylpalladium
Halide Complexes with a Hindered Phosphine as the Only Dative Ligand.
J. P. Stambuli, M. Bühl, J. F. Hartwig, J. Am. Chem. Soc.
2002 , 124, 9346-9347.
(114) The Cram-Rule Revisited Once More: Revision of the Felkin-Ahn Model.
R. Smith, M. Trzoss, M. Bühl, S. Bienz, Eur. J. Org. Chem.
2002, 2770-2775.
(115) Mechanism of Olefin Metathesis Catalyzed by Ruthenium Carbene Complexes:
Density Functional Studies on Model Systems.
S. Vyboishchikov, M. Bühl, W. Thiel, Chem. Eur. J. 2002
, 8, 3962-3975.
(116) Thermal and
Solvent Effects on 57Fe NMR Chemical Shifts.
M. Bühl, F. T. Mauschick, Phys. Chem. Chem. Phys. 2002
, 4, 5508-5514.
(117)
Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous
Solution. A Density Functional Study.
M. Bühl, J. Phys. Chem. A 2002, 106, 10505-10509.
(118) Nanoscopic Pt colloids in the "embryonic state".
K. Angermund, M. Bühl, U, Endruschat, F. T. Mauschick, R. Mörtel,
R. Mynott, B. Tesche, N. Waldöfner, H. Bönnemann, G. Köhl,
H. Modrow, J. Hormes, E. Dinjus, F. Gassner, H.-G. Haubold, T. Vad, Angew.
Chem. 2002, 114, 4213-4216. Angew. Chem. Int. Ed.
2002, 41, 4041-4044.
(119) Bis(tert-butyl)sulfurdiimide, S(NBut)
2, and tris(tert-butyl)sulfurtriimide, S(NBut
)3: structures by gas electron diffraction, X-ray crystallography
and ab initio calculations.
S. L. Hinchley, P. Trickey, H. E. Robertson, B. A. Smart, D. W. H. Rankin,
D. Leusser, B. Walfort, D. Stalke, M. Bühl, S. J. Obrey, J.
Chem. Soc. Dalton Trans. 2002, 4607-4616.
(120) The D3d Ground State Structure of V(CO)6. A
Combined Matrix Isolation and Ab Initio Study of the Jahn-Teller Effect.
E. Bernhardt, H. Willner, J. Breidung, M. Bühl, V. Jonas, W. Thiel,
A. Kornath, J. Phys. Chem. A 2003, 107, 859-868.
(121)
Density Functional Study of Catalytic Silane Alcoholysis at a [Fe(Cp)(CO)(PR
3)]+ Center.
M. Bühl, F. T. Mauschick, Organometallics 2003, 22,
1422-1431.
(122) Theoretical Studies of Structures of Vanadate Complexes in Aqueous
Solution.
M. Bühl, F. T. Mauschick, R. Schurhammer, in: High Performance
Computing in Science and Engineering, Munich 2002, S. Wagner, W. Handke,
A. Bode, F. Durst (Eds.), Springer, Berlin 2003, pp. 189-199.
(123) Zerovalent Palladium Complexes with Monodentate Nitrogen
-Donor Ligands
A. M. Kluwer, C. J. Elsevier, M. Bühl, M. Lutz, A. L. Spek, Angewandte
Chemie 2003, 115, 3625-3628; Angew. Chem. Int. Ed.
2003, 42, 3501-3504.
(124) In Situ Study on the Wet Chemical Synthesis of Nanoscopic Pt Colloids
by "Reductive Stabilization".
K. Angermund, M. Bühl, U, Endruschat, F. T. Mauschick, R. Mörtel,
R. Mynott, B. Tesche, N. Waldöfner, H. Bönnemann, G. Köhl,
H. Modrow, J. Hormes, E. Dinjus, F. Gassner, H.-G. Haubold, T. Vad, M. Kaupp,
J. Phys. Chem. B 2003, 107, 7507 - 7515.
(125) Azacarbaborane Chemistry: Butyl Nitrite Synthesis of the New Eight-,
Nine-, and Ten-vertex Azacarbaboranes exo- and endo-7-CH3-hypho-7,8-NCB
6H11, nido-6,8,9-NC2B7H
10, arachno-5,6,9-NC2B7H12
, and arachno-6,5,10-C2NB7H12.
T. Jelinek, B. Stibr, J. D. Kennedy, D. Hnyk, M. Bühl, M. Hofmann,
Dalton Trans. 2003, 1326-1331.
(126) Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions
of Monomeric, T-Shaped Arylpalladium(II) Halide Complexes With an Additional,
Weak Agostic Interaction.
J. P. Stambuli, C. D. Incarvito, M. Bühl, J. F. Hartwig, J. Am.
Chem. Soc. 2004, 126, 1184-1194.
(127)
Density Functional Study of Peroxovanadate Imidazole Complexes: Dynamics,
51V NMR Chemical Shifts, and Mechanism of Olefin Epoxidation.
M. Bühl, R. Schurhammer, P. Imhof, J. Am. Chem. Soc. 2004
, 126, 3310-3320.
(128)
Rovibrational Corrections to Transition Metal NMR Shielding Constants.
M. Bühl, P. Imhof, M. Repisky, ChemPhysChem 2004,
5 , 414-418.
(129)
NMR of Transition Metal Compounds.
M. Bühl, in: Calculation of NMR and ESR Parameters: Theory and Applications.
M. Kaupp, M. Bühl, V. G. Malkin (Eds.), Wiley-VCH, Weinheim, 2004,
pp. 421-432.
(130)
Density Functional Computation of 49Ti NMR Chemical Shifts.
M. Bühl, F. T. Mauschick, Magn. Reson. Chem. 2004,
42, 737-744
(131) Theoretical Studies of Structures of Vanadium Complexes: Reactivities
and 51V NMR Chemical Shifts in Solution.
M. Bühl, R. Schurhammer, P. Imhof, in: High Performance Computing
in Science and Engineering, Munich 2004, S. Wagner, W. Handke, A. Bode,
F. Durst (Eds.), Springer, Berlin, 2004, pp.189-198.
(132)
Density Functional Study of Valence Trapping in a Mixed-Valent Dimanganese
Complex.
M. Bühl, W. Thiel, Inorg. Chem. 2004, 43, 6377-6382.
(133)
Thermal Effects and Vibrational Corrections to Transition Metal NMR Chemical
Shifts.
M. Bühl, S. Grigoleit, Chem. Eur. J. 2004, 10
, 5541-5552.
(134) Experimental Investigations and Ab Initio Studies of Selenium(II)
Dialkanethiolates, Se(SR)2.
H. Fleischer, S. Glang, D. Schollmeyer, N. W. Mitzel, M. Bühl,
Dalton Trans. 2004, 3765-3771.
(135)
Hydronium Ion Complex of 18-Crown-6: Theory Confirms Three "Normal" Linear
Hydrogen Bonds.
M. Bühl, R. Ludwig, R. Schurhammer, G. Wipff, J. Phys. Chem. A
2004, 108, 11463-11468.
(136)
Probing NMR Parameters, Structure, and Dynamics of 5-Nitroimidazole Derivatives.
Density Functional Study of Prototypical Radiosensitizers.
T. C. Ramalho, M. Bühl, Magn. Reson. Chem. 2005,
43, 139-146.
(137)
Computational 59Co NMR Spectroscopy: Beyond Static Molecules.
S. Grigoleit, M. Bühl, J. Chem. Theory Comput. 2005
, 1, 181-193.
(138)
Molecular Dynamics of Neutral and Protonated Ferrocene.
M. Bühl, S. Grigoleit, Organometallics 2005, 24,
1516-1527.
(139)
Computational Study of Structures and Properties of Metallaboranes: Cobalt
(bis)dicarbollide.
M. Bühl. D. Hnyk, J. Machacek, Chem. Eur. J. 2005,
11, 4109-4120.
(140)
Molecular Dynamics of a Vanadate-Dipeptide Complex in Aqueous Solution.
M. Bühl, Inorg. Chem. 2005, 44, 6277-6283.
(141)
Coordination Environment of Aqueous Uranyl(VI) Ion.
M. Bühl, R. Diss, G. Wipff, J. Am. Chem. Soc. 2005,
127, 13506-13507.
(142)
Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride.
M. Bühl, A. Chaumont, R. Schurhammer, G. Wipff, J. Phys. Chem.
B 2005, 109, 18591-18599.
(143)
Computational NMR Spectroscopy of Transition-Metal/Nitroimidazole Complexes:
Theoretical Investigation of Potential Radiosensitizers.
T. C. Ramalho, M. Bühl, J. D. Figueroa-Villar, R. B. de Alencastro,
Helv. Chim. Acta 2005, 88, 2705-2721.
(144)
Simulation of 59Co NMR Chemical Shifts in Aqueous Solution.
M. Bühl, S. Grigoleit, H. Kabrede, F. T. Mauschick, Chem. Eur.
J . 2006, 12, 477-488.
(145) The Bromination of Bulky Trialkylphosphane Selenides R2
R'PSe (R,R' = i-Pr or t-Bu) studied by Physical and Computational
Methods.
C. G. Hrib, F. Ruthe, E. Seppälä, M. Bätcher, C. Druckenbrodt,
C. Wismach, P. G. Jones, W.-W du Mont, V. Lippolis, F. A. Devillanova, M.
Bühl, Eur. J. Inorg. Chem. 2006, 88-100.
(146)
Conformational Analysis of Ferrocene-Containing Alcohols. A Density Functional
Study of Weak OH...Fe Interactions.
V. Vrcek, M. Bühl, Organometallics 2006, 25,358-367.
(147)
Computational Study of Structures and Properties of Metallaboranes, Part
2: Transition-Metal Dicarbollide Complexes.
M. Bühl, J. Holub, D. Hnyk, J. Machacek, Organometallics
2006 , 25, 2173-2181.
(148) Structural Properties and Dynamics of Five-Coordinate Ni(II)-
- Allyl Complexes Containing Monodentate Phosphorus Ligands.
A. Rufinska, R. Goddard, C. Weidenthaler, M. Bühl, K.-R. Pörschke,
Organometallics 2006, 25, 2308-2330.
(149)
The Mechanism of Water Exchange in Aqueous Uranyl(VI) Ion. A Density Functional
Molecular Dynamics Study.
M. Bühl, H. Kabrede, Inorg. Chem. 2006, 45, 3834-3836.
(150)
Effect of Hydration on Coordination Properties of Uranyl(VI) Complexes:
A First-Principles Molecular Dynamics Study.
M. Bühl, H. Kabrede, R. Diss, G. Wipff, J. Am. Chem. Soc.
2006, 120, 6357-6368.
(151)
Density Functional Computation of 53Cr NMR Chemical Shifts.
M. Bühl, Magn. Reson. Chem. 2006, 44, 661-668.
(152) Molecular Structures of arachno-Decaborane Derivatives 6,9-
X2B8H10 (X = CH2, NH, Se) Including
a Gas-Phase Electron-Diffraction Study of 6,9-C2B8
H 10.
D. Hnyk, M. Bühl, J. Holub, S. A. Hayes, D. A. Wann, I. D. Mackie,
K. B. Borisenko, H. E. Robertson, D. W. H. Rankin, Inorg. Chem.,
2006, 45, 6014-6019.
(153) Structure, Bonding, and Paramagnetism in the Manganese(II) tris
-Allyl Anions [Mn{
x-(C3H3R2)3}]
- (R = H, SiMe3, x = 1 or 3).
R. A. Layfield, M. Bühl, M. Rawson, Organometallics 2006
, 25, 3570-3575.
(154)
Geometries of Transition-Metal Complexes from Density Functional Theory.
M. Bühl, H. Kabrede, J. Chem. Theory Comput. 2006,
2, 1282-1290.
(155)
Acidity of Uranyl(VI) Hydrate Studied With First-Principles Molecular Dynamics
Simulations.
M. Bühl, H. Kabrede, ChemPhysChem 2006, 7, 2290-2293.
(156)
Structure and Bonding in Vanadium(V) Complexes with Hydroxyurea
in Aqueous Solution: Density Functional Theory Investigation of Isomers
and Intramolecular Rearrangements.
I. Vinkovic Vrcek, M. Birus, M. Bühl, Inorg. Chem. 2007
, 46, 1488-1501.
(157)
Computational Study of Structures and Properties of Metallaboranes,
Part 3: Protonated Iron Bis(dicarbollide), [3-Fe-(1,2-C2B
9 H11)2H]-.
M. Bühl, J. Holub, D. Hnyk, J. Machacek, Inorg. Chem. 2007
, 46, 1771-1777.
(158)
Dehalogenation of Chloroalkenes at Cobalt Centers: A Model Density
Functional Study.
M. Bühl, I. Vinkovic Vrcek, H. Kabrede, Organometallics
2007, 26, 1494-1504.
(159) Vibrational Corrections to Geometries of Transition Metal Complexes from
Density Functional Theory.
M. P. Waller, M. Bühl, J. Comput. Chem. 2007
, 28, 1531-1537.
(160) 51V NMR Chemical Shifts Calculated from QM/MM Models of Vandium
Chloroperoxidase.
M. P. Waller, M. Bühl, K. R. Geethalakshmi, D. Wang, W. Thiel,
Chem. Eur. J. 2007, 13, 4723-4732.
(161) The Coordination Mode of Nitrate in Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study.
M. Bühl, R. Diss, G. Wipff, Inorg. Chem. 2007, 46, 5196-5206.
(162) DFT Study on Benzene Adsorption on Small Pd and Pt Clusters.
M. T. de M. Cruz, J. W. de M. Carneiro, D. A. G. Aranda, M. Bühl, J. Phys. Chem. C 2007, 111, 11068-11076.
(163)
Speciation of Peroxovanadium(V) Complexes Studied by First-Principles Molecular Dynamics Simulations and 51V NMR Chemical Shift Computations.
M. Bühl, in: Vanadium: The Versatile Metal, K. Kustin, J. C. Pessoa, D. C. Crans (Hrsg.), ACS Symposium Series, Vol. 974, Oxford University Press (USA), New York, 2007, pp. 312-322.
(164) Vanadium-51 NMR
D. Rehder, T. Polenova, M. Bühl, Ann. Rep. NMR Spectrosc.
2007, 62, 49-114.
(165) Binding of Pertechnetate to Uranyl(VI) in Aqueous Solution. A Density-Functional Molecular Dynamics Study.
M. Bühl, V. Golubnychiy, Inorg. Chem. 2007, 46, 8129-8131.
(166)
Geometries of Second-Row Transition Metal Complexes from Density Functional Theory.
M. P. Waller, H. Braun, N. Hojdis, M. Bühl, J. Chem. Theory Comput. 2007,
3, 2234-2242.
(167)
On the Intermediacy of Chlorinated Alkylcobalt Complexes in the Reductive Dehalogenation
of Chloroalkenes. A First-Principles Molecular Dynamics Study.
M. Bühl, V. Golubnychiy, Organometallics 2007,
26, 6213-6218.
(168)
The Presumption of Innocence? A DFT Directed Verdict on Oxidized Amavadin and
Vanadium Catecholate Complexes.
K. R. Geethalakshmi, M. P. Waller, M. Bühl, Inorg. Chem., 2007,
46, 11297-11307
(169) The gas-phase structure of 1-selena-closo-dodecaborane(11), 1-SeB11H11, determined by the concerted use of electron diffraction and computational methods. D. Hnyk, D. A. Wann, J. Holub, M. Bühl, H. E. Robertson, D. W. H. Rankin, Dalton Trans, 2008, 96-100
(170)
Density Functional Study of Protonated Formylferrocene.
A. Saric, V. Vrcek, M. Bühl, Organometallics,
2008, 27,394-401.
(171)
Density Functional Theory Study of Uranium(VI) Aquo Chloro Complexes in Aqueous Solution.
M. Bühl, N. Sieffert, V. Golubnychiy, G. Wipff, J. Phys. Chem. A,
2008, 112, 2428-2436.
(172)
51V NMR Chemical Shifts from QM/MM Models of Vanadium Bromoperoxidase.
M. P. Waller, K. R. Geethalakshmi, M. Bühl, J. Phys. Chem. B
2008, 112, 5813-5823.
(173) Supported Palladium Nanoparticles on Hybrid Mesoporous Silica - Structure/Activity-Relationship in the Aerobic Alcohol Oxidation using Supercritical Carbon Dioxide. Z. Hou, N. Theyssen, A. Brinkmann, K. V. Klementiev, W. Grünert, M. Bühl, W. Schmidt, B. Spliethoff, B. Tesche, C. Weidenthaler, W. Leitner, J. Catal., 2008, 258, 315-323.
(174)
DFT Computations of Transition Metal Chemical Shifts.
M. Bühl, Ann. Rep. NMR Spectrosc., 2008, 64, 77-126.
(175)
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory.
M. Bühl, C. Reimann, D. A. Pantazis, T. Bredow, F. Neese, J. Chem. Theory Comput.,
2008, 4, 1449-1459.
(176) Density-Functional Computation of 99Tc NMR Chemical Shifts.
M. Bühl, V. Golubnychiy, Magn. Reson. Chem., 2008, 46, S36-S44.
(177)
Density Functional Study of Aqueous Uranyl(VI) Fluoride Complexes.
M. Bühl, N. Sieffert, G. Wipff, Chem. Phys. Lett., 2009, 467, 287-293.
(178) Photoswitchable Catalysts: Correlating Structure and Conformational Dynamics with Reactivity by a Combined Experimental and Computational Approach R. S. Stoll, M. V. Peters, A. Kuhn, S. Heiles, R. Goddard, M. Bühl, C. M. Thiele, S. Hecht, J. Am. Chem. Soc., 2009, 131, 357-367.
(179)
51V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo-forms of Vanadium Haloperoxidases.
K. R. Geethalakshmi, M. P. Waller, W. Thiel, M. Bühl, J. Phys. Chem. B,
2009, 113, 4456-4465.
(180)
Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study
N. Sieffert, M. Bühl, Inorg. Chem. , 2009, 48, 4622-4624.
(181)
Dissociation of Water During Formation of Anodic Aluminum Oxide.
Z. Su, M. Bühl, W. Zhou, J. Am. Chem. Soc., 2009, 131, 8697-8702.
(182) Structure and Stability of Aquotetrafluorouranyl(VI) in the Solid State: Density-Functional Study of [UO2F4(H2O)][NMe4]2. M. Bühl, Can. J. Chem., 2009, 87, 818-823.
(183) Substituent Effects on 61Ni NMR Chemical Shifts. M. Bühl, D. Peters, R. Herges, Dalton Trans, 2009, 6037-6044.
(184)
NMR Parameters of Transition Metal Complexes: Theory and Applications.
M. Kaupp, M. Bühl, In: Computational Inorganic and Bioinorganic Chemistry (Encyclopedia of Inorganic Chemistry). R. B. King (Ed.), Wiley, New York, 2009, pp. 91-108.
(185) Effects of Counterions on Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study M. Bühl, G. Schreckenbach, N. Sieffert, G. Wipff, Inorg. Chem., 2009, 48, 9977-9979.
(186) The X-Ray Structures of Sulfones. F. A. M. Rudolph, A. L. Fuller, A. M. Z. Slawin, M. Bühl, R. A. Aitken, J. D. Woollins, J. Chem. Cryst., 2010, 40, 253-265 (DOI: 10.1007/s10870-009-9643-8).
(187) Oxygen Exchange in Uranyl Hydroxide via Two "Non-Classical" Ions. M. Bühl, G. Schreckenbach, Inorg. Chem., 2010, 49, 3821-3827 (DOI: 10.1021/ic902508z).
(188) Automated Chemical Crystallography. A. L. Fuller, L. A. S. Scott-Hayward, Y. Li, M. Bühl, A. M. Z. Slawin, J. D. Woollins, J. Am. Chem. Soc., 2010, 132, 5799-5802 (DOI: 10.1021/ja100247y).
(189) Electric Field Gradients of Transition Metal Complexes from Density Functional Theory: Assessment of Functionals, Geometries and Basis sets. R. Bjornsson, M. Bühl, Dalton Trans., 2010, 39, 5319-5324 (DOI: 10.1039/c001017k).
(190) Hydrogen Generation from Alcohols Catalyzed by Ruthenium Triphenylphosphine Complexes: Multiple Reaction Pathways. N. Sieffert, M. Bühl, J. Am. Chem. Soc., 2010, 132, 8056-8070 (DOI: 10.1021/ja101044c).
(191) Synthetic and Structural Studies of 1,8-Chalcogen Naphthalene Derivatives. F. R. Knight, A. L. Fuller, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Chem. Eur. J., 2010, 16, 7503-7516 (DOI: 10.1002/chem.200903523).
(192) Synthetic and Structural Studies of 1-Halo-8-(alkylchalcogeno)naphthalene Derivatives. F. R. Knight, A. L. Fuller, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Chem. Eur. J., 2010, 16, 7605-7616 (DOI: 10.1002/chem.201000435).
(193) Sterically Crowded peri-Substituted Naphthalene Phosphines and their PV Derivatives. F. R. Knight, A. L. Fuller, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Chem. Eur. J., 2010, 16, 7617-7634 (DOI: 10.1002/chem.201000454).
(194) The Preparation and Structure of Pt(S2N2){P(OR)nR'3-n}2 and Pt(SeSN2){P(OMe)nPh3-n}2 (n = 0-3). P. G. Waddell, A. M. Z. Slawin, N. Sieffert, M. Bühl, J. D. Woollins, Eur. J. Inorg. Chem., 2010, 3185-3194. (DOI: 10.1002/ejic.201000329)
(195) Hypervalent Adducts of Chalcogen-Containing peri-Substituted Naphthalenes; Reactions of Sulfur, Selenium, and Tellurium with Dihalogens. F. R. Knight, A. L. Fuller, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Inorg. Chem., 2010, 49, 7577-7596. (DOI: 10.1021/ic101086h)
(196) NMR and Theoretical Analysis of a Spontaneously Formed Lys-Asp Isopeptide Bond. R. M. Hagan, R. Björnsson, S. A. McMahon, B. Schomburg, V. Braithwaite, M. Bühl, J. H. Naismith, U. Schwarz-Linek, Angew. Chem. Int. Ed. 2010, 49, 8421-8425 (DOI: 10.1002/anie.201004340).
(197) Density Functional Computations of 93Nb Chemical Shifts. M. Bühl, B. Wrackmeyer Magn. Reson. Chem., 2010, 48, S61-S68 (DOI: 10.1002/mrc.2624).
(198) 51V NMR parameters of VOCL3: Static and dynamic density functional study from the gas phase to the bulk. R. Bjornsson, H. Früchtl, M. Bühl, Phys. Chem. Chem. Phys. 2011, 13, 619-627 (DOI: 10.1039/C0CP01176B).
(199) Water versus Acetonitrile Coordination to Uranyl. Density Functional Study of Cooperative Polarization Effects in Solution. M. Bühl, N. Sieffert, A. Chaumont, G. Wipff, Inorg. Chem., 2011, 50, 299-308 (DOI: 10.1021/ic1001950d).
(200) 1,2-Diphosphaacenaphthene 1,2-dications, Synthetic, Stereochemical and Computational Study of the Stabilising Role of the Naphthalene-1,8-diyl Backbone. D. M. U. K. Somisara, M. Bühl, T. Lebl, N. V. Richardson, A. M. Z. Slawin, J. D. Woollins, P. Kilian, Chem. Eur. J., 2011, 17, 2666 - 2677 (DOI: 10.1002/chem.201002259).
(201) Dodeka(ethylene)octamine. M. Bühl, Chem. Eur. J. (communication), 2011, 17, 3575-3578 (DOI: 10.1002/chem.201002997).
(202) On the rate-determining step and the ligand electronic effects in rhodium catalysed hydrogenation of enamines and the hydroaminomethylation of alkenes. J. A. Fuentes, P. Wawrzyniak, G. J. Roff, M. Bühl, M. L. Clarke, Cat. Sci. Tech., 2011, 1, 431-436 (DOI: 10.1039/C1CY00026H).
(203) Selenation/Thionation of 
-Amino Acid Formation
and X-Ray Structures of Diselenopiperazine and Dithiopiperazine and Related Compounds.
G. Hua, A. L. Fuller, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Eur. J. Org. Chem., 2011, 3067-3073 (DOI: 10.1002/ejoc.201100226).
(204) Computational Thermochemistry of Platinum-Carbonyl Clusters. M. Bühl, H. Früchtl, P. Andre, Chem. Phys. Lett. 2011, 509, 158-161 (DOI: 10.1016/j.cplett.2011.05.002).
(205) NMR spectroscopy: Quantum-chemical calculations. M. Bühl, T. v. Mourik, WIREs Comput. Mol. Sci. 2011, 1, 634-647 (DOI: 10.1002/wcms.63).
(206) Prediction of a New Delocalised Bonding Motif Between Group 15 or Group 16 Atoms. M. Bühl, P. Kilian, J. D.Woollins, ChemPhysChem (communication), 2011, 12, 2405-2408 (DOI: 10.1002/cphc.201100423).
(207) Binding modes of oxalate in UO2(oxalate) in aqueous solution studied with first-principles molecular dynamics simulations. M. Bühl, I. Grenthe, Dalton Trans. 2011, 40, 11192-11199 (DOI: 10.1039/C1DT10796H).
(208) Insights into Uranyl Chemistry from Molecular Dynamics Simulations. M. Bühl, G. Wipff, ChemPhysChem 2011, 12, 3095-3105 (Minireview, DOI: 10.1002/cphc.201100458).
(209) Modelling zwitterions in solution: 3-fluoro-
-aminobutyric acid (3F-GABA).
J. Cao, R. Bjornsson, M. Bühl, W. Thiel, T. van Mourik, Chem. Eur. J. , 2012, 18, 184-195 (DOI: 10.1002/chem.201101674).
(210) Modelling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid. R. Bjornsson, M. Bühl, J. Chem. Theor. Comput., 2012, 8, 498-508 (DOI: 10.1021/ct200824r).
(211) 1,2-Difluoroethane: The angular dependance on 1JCF coupling constants is independant of hyperconjugation. M. P. Freitas, M. Bühl, D. O'Hagan Chem. Commun. 2012, 48, 2433-2435 (DOI: 10.1039/c2cc17180e).
(212) Water versus Acetonitrile Coordination to Uranyl. Effect of Chloride Ligands. M. Bühl, N. Sieffert, A. Chaumont, G. Wipff Inorg. Chem. 2012, 51, 1943-1952 (DOI: 10.1021/ic202270u).
(213) Onset of Three-Centre, Four-Electron Bonding in peri-Substituted Acenaphthenes: A Structural and Computational Investigation. L. K. Aschenbach, F. R. Knight, R. A. M. Randall, D. B. Cordes, A. Baggott, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Dalton Trans. 2012, 41, 3141-3153 (DOI: 10.1039/C1DT11697E).
(214) Exploring Hypervalency and Three-Centre, Four-Electron Bonding Interactions: Reactions of Acenapthene Chalcogen Donors and Dihalogen Acceptors. F. R. Knight, K. S. A. Arachchige, R. A. M. Randall, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Dalton Trans. 2012, 41, 3154-3165 (DOI: 10.1039/C2DT12031C).
(215) Stereoelectronic interactions and the one-bond C-F coupling constant in sevoflurane. M. P. Freitas, M. Bühl, D. O'Hagan, R. A. Cormanich, C. F. Tormena, J. Phys. Chem. A. 2012, 116, 1677-1682 (DOI: 10.1021/jp211949m).
(216) Sterically Crowded Tin Acenaphthenes. M.-L. Lechner, K. S. A. Arachnige, R. A. M. Randall, F. R. Knight, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Organometallics 2012, 31, 2922-2930 (DOI: 10.1021/om201253t).
(217) On the Origin of 35/37Cl Isotope Effects on 195Pt NMR Chemical Shifts. A Density Functional Study. J. C. Davis, M. Bühl, K. R. Koch, J. Chem. Theor. Comput. 2012, 8, 1344-1350 (DOI: 10.1021/ct300105q).
(218)
Density-functional study of the one-bond C-F coupling constant in -fluorocarbonyl and -fluorosulfonyl compounds.
M. P. Freitas, M. Bühl, J. Fluorine Chem. 2012, 140, 82-87 (DOI: 10.1016/j.jfluchem.2012.05.007).
(219) The Role of Metal Hydroxide Complexes in Late Transition Metal-Mediated Transmetalation Reaction: The Case of Gold. S. Dupuy, L. Crawford, M. Bühl, A. M. Z. Slawin, S. P. Nolan, Adv. Synth. Catal. 2012, 345, 2380-2386 (DOI: 10.1002/adsc.201200233).
(220) Noncovalent Interactions in Peri-Substituted Chalconium Acenaphthene and Naphthalene Salts: A Combined Experimental, Crystallographic, Computational, and Solid-State NMR Study. F. R. Knight, R. A. M. Rendall, K. S. A. Arachnige, L. Wakefield, J. M. Griffin, S. E. Ashbrook, M. Bühl, A. M. Z. Slawin, Inorg. Chem., 2012, 51, 11087-11097 (DOI: 10.1021/ic301627y).
(221) An Isolable "Naked" Phospha-Wittig Reagent: Synthesis, Structure and Reactivity. B. A. Surgenor, M. Bühl, A. M. Z. Slawin, P. Kilian, Angew. Chem. Int. Ed. Engl. 2012, 51, 10150-10153 (DOI: 10.1002/anie.201204998) .
(222) Speciation of La(III) chloride complexes in water and acetonitrile. A density functional study. M. Bühl, N. Sieffert, A. Partouche, A. Chaumont, G. Wipff, Inorg. Chem. 2012, 51, 13396-13407 (DOI: 10.1021/ic302255a).
(223) Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations. N. Sieffert, M. Bühl, M.-P. Gaigeot, C. A. Morrison, J. Chem. Theor. Comput. 2013, 9, 106-118 (DOI: 10.1021/ct300784x).
(224) Synthetic and Computational Study of Geminally Bis(supermesityl) Substituted Phosphorus Compounds. C. G. E. Fleming, A. M. Z. Slawin, K. S. A. Arachchige, R. Randall, M. Bühl, P. Kilian, Dalton Trans, 2013, 42, 1437-1450 (DOI: 10.1039/C2DT31971C).
(225) Weak Te,Te Bonding Through the Looking Glass of NMR Spin-Spin Coupling. M. Bühl, F. R. Knight, A. Kristkova, I. Malkin Ondik, O. L. Malkina, R. A. M. Randall, A. M. Z. Slawin, J. D. Woollins, Angew. Chem. Int. Ed. Engl. 2013, 52, 2495-2498 (DOI: 10.1002/anie.201205998).
(226)
Electric field gradients of transition metal complexes: Basis set uncontraction and
scalar relativistic effects
R. Bjornsson, M. Bühl, Chem. Phys. Lett. 2013, 559, 112-116 (DOI: 10.1016/j.cplett.2013.01.004).
(227) Accommodation of Lattice Mismatch in a Thiol Self-Assembled Monolayer. Z. She, D. Lahaye, N. R. Champness, M. Bühl, H. Hamoudi, M. Zharnikov, M. Buck, J. Phys. Chem. C 2013, 117, 4647-4656 (DOI: 10.1021/jp311927z)
(228) An Efficient Route for the Synthesis of Phosphorus-Selenium Macro-Heterocycles. G. Hua, A. M. Z. Slawin, R. A. M. Randall, D. B. Cordes, L. Crawford, M. Bühl, J. D. Woollins, Chem. Commun. 2013, 49, 2619-2621 (DOI: 10.1039/C3CC40515J).
(229) Synthetic, Structural, NMR and Computational Study of a Geminally Bis(peri-substituted) Tridentate Phosphine, its Chalcogenides and Transition Metal Complexes. M. J. Ray, R. A. M. Randall, K. S. A. Arachchige, A. M. Z. Slawin, M. Bühl, T. Lebl, P. Kilian, Inorg. Chem. 2013, 52, 4346-4359 (DOI: 10.1021/ic3024875).
(230) Expanding the structural chemistry of the weakly-coordinating closo-carborane CB11H12-: its monoiodo derivatives with and without C5v symmetry. D. Hnyk, J. Holub, A. Ruzizcka, Z. Padelkova, M. Bühl, Struct. Chem. 2013, 24, 927-932 (DOI: 10.1007/s11224-013-0246-9).
(231) Probing Isotope Shifts in 103Rh and 195Pt NMR Spectra with Density Functional Theory. J. C. Davis, M. Bühl, K. R. Koch, J. Phys. Chem. A 2013, 117, 8054-8064 (DOI: 10.1021/jp405453c).
(232) Electrochemically Informed Synthesis: Oxidation versus Coordination of 5,6-Bis(phenylchalcogeno)acenaphthenes F. R. Knight, R. A. M. Randall, T. L. Roemmele, R. T. Boere, B. E. Bode, L. Crawford, M. Bühl, A. M. Z. Slaxin, J. D. Woollins, ChemPhysChem 2013, 14, 3199-3203 (DOI: 10.1002/cphc.201300678).
(233) Computational Insight into 103Rh Chemical Shift-Structure Correlations in Rhodium Bis(phosphine) Complexes. M. A. Ortuno, L. Castro, M. Bühl, Organometallics 2013, 32, 6437-6444 (DOI: 10.1021/om400774y).
(234) Peri-Substituted Phosphino-Phosphoniums: Synthesis and Reactivity. M. J. Ray, A. M. Z. Slawin, M. Bühl, P. Kilian, Organometallics 2013, 32, 3481-3492 (DOI: /10.1021/om400259h).
(235) Calculations of One-Electron Redox Potentials of Oxoiron (IV) Porphyrin Complexes. L. Castro, M. Bühl, J. Chem. Theor. Comput. 2014, 10, 243-251 (DOI: 10.1021/ct400975w).
(236) Bridging the gap; attractive 3c-4e interactions in peri-substituted acenaphthylenes. L. M. Diamond, F. R. Knight, K. S. A. Arachchige, R. A. M. Randall, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Eur. J. Inorg. Chem. 2014, 1512-1523 (DOI: 10.1002/ejic.201301549).
(237) Probing interactions through space using spin-spin coupling. M. W. Stanford, F. R. Knight, K. S. A. Arachchige, P. Sanz Camacho, S. E. Ashbrook, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Dalton Trans. 2014, 43, 6548-6560 (DOI: 10.1039/c4dt00408f).
(238) On the Importance of Decarbonylation as Side Reaction in the Ruthenium-Catalyzed Dehydrogenation of Alcohols: a Density Functional Study. N. Sieffert, R. Reocreux, P. Lorusso, D. J. Cole-Hamilton, M. Bühl, Chem. Eur. J. 2014, 20, 4141-4155 (DOI: 10.1002/chem.201303722).
(239) Synthesis and Elaboration of All-cis-1,2,4,5-Tetrafluoro-3-Phenylcyclohexane: A Polar Cyclohexane Motif. A. J. Durie, T. Fujiwara, R. Cormanich, M. Bühl, A. M. Z. Slawin, D. O'Hagan, Chem. Eur. J. 2014, 20, 6259-6263 (DOI: 10.1002/chem.201400354).
(240) The activation of Woollins' Reagent. Isolation of pyridine stabilised PhPSe2. L. Ascherl, A. Nordheider, K. S. A. Arachchige, D. B. Cordes, K. Karaghiosoff, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Chem. Commun. 2014, 50, 6214-6216 (DOI: 10.1039/c4cc01073f).
(241) Geometrically Enforced Donor-Facilitated Phosphorus-Arsenic De-hydrocoupling Leading to an Isolable Arsanylidine-Phosphorane. B. Chalmers, M. Bühl, K. A. Arachchige, A. M. Z. Slawin, P. Kilian, J. Am. Chem. Soc. 2014, 136, 6247-6250 (DOI: 10.1021/ja502625z).
(242) Structure of a uranyl peroxo complex in aqueous solution from first-principles molecular dynamics simulations. M. Bühl, N. Sieffert, G. Wipff, Dalton Trans. 2014, 43, 11129-11137 (DOI: 10.1039/C3DT52413B).
(243) Density functional study of interactions between fluorinated cyclohexanes and arenes R. A. Cormanich, A. Durie, R. Bjornsson, R. Rittner, D. O'Hagan, M. Bühl, Helv. Chim. Acta 2014, 97, 797-807 (DOI: 10.1002/hlca.201400049).
(244) Sterically restricted tin-phosphines, stabilized by weak intramolecular donor-acceptor interactions. K. S. A. Arachchige, P. S. Camacho, M. J. Ray, B. A. Chalmers, F. R. Knight, S. E. Ashbrook, M. Bühl, P. Kilian, A. M. Z. Slawin, J. D. Woollins, Organometallics 2014, 332424-2433 (DOI: 10.1021/om500289b).
(245) The seeming lack of CF...HO intramolecular hydrogen bonds in linear aliphatic fluoroalcohols in solution. R. A. Cormanich, R. Rittner, M. P. Freitas, M. Bühl, Phys. Chem. Chem. Phys. 2014, 16, 19212-19217 (DOI: 10.1039/c4cp02463j).
(246) Trapping atmospheric CO2 with gold. A. Collado, A. Gomez-Suarez, P. B. Webb, H. Kruger, M. Bühl, D. B. Cordes, A. M. Z. Slawin, S. P. Nolan, Chem. Commun. 2014, 50, 11321-11324 (DOI: 10.1039/c4cc05910g).
(247) Analysis of CF...FC interactions on cyclohexane and naphthalene frameworks. R. A. Cormanich, R. Rittner, D. O'Hagan, M. Bühl, J. Phys. Chem. A 2014, 118, 7901-7910 (DOI: 10.1021/jp504568c).
(248) Mechanism of Alkyne Alkoxycarbonylation at a Pd Catalyst with P,N Hemilabile Ligands. A Density Functional Study. L. Crawford, D. J. Cole-Hamilton, E. Drent, M. Bühl, Chem. Eur. J. 2014, 20, 13923-13926 (communication, DOI: 10.1002/chem.201403983).
(249) Reactivity Profile of a Peri-substitution Stabilized Phosphanylidene-Phosphorane; Synthetic, Structural and Computational Study. B. Surgenor, B. Chalmers, K. A. Arachchige, A. M. Z. Slawin, J. D. Woollins, M. Bühl, P. Kilian, Inorg. Chem. 2014, 53, 6856-6866 (DOI: 10.1021/ic500697m).
(250) Synthetic and Structural Study of Co-ordination Chemistry of a peri-Backbone Supported Phosphino-Phosphonium Salt. M. J. Ray, M. Bühl, K. S. A. Arachchige, A. M. Z. Slawin, P. Kilian, Inorg. Chem. 2014, 53, 8538-8547 (DOI: 10.1021/ic501142v).
(251) Conformational preferences of Ac-Gly-NHMe in solution. R. A. Cormanich, R. Rittner, M. Bühl, RSC Advances 2015, 5, 13052-13060 (DOI: 10.1039/C4RA16472E).
(252) Uncovering The Mechanism of Methyl Methacrylate Formation with P,N Chelating Ligands: A Density Functional Study on Reactivities and Selectivities.. L. Crawford, D. J. Cole-Hamilton, M. Bühl, Organometallics 2015, 34, 438-449 (DOI: 10.1021/om500970k).
(253) The Gold(I)-Catalyzed Protodecarboxylation Mechanism. S. Dupuy, L. Crawford, M. Bühl, S. P. Nolan, Chem. Eur. J., 2015, 21, 3399-3408 (DOI: 10.1002/chem.201405716) (DOI: 10.1002/chem.201405716).
(254) Conformational Dependence of Through-Space Tellurium-Tellurium Spin-Spin Coupling in Peri-Substituted Bis(Tellurides) F. R. Knight, L. M. Diamond, K. S. A. Arachchige, P. Sanz Camacho, R. A. M. Randall, S. E. Ashbrook, M. Bühl, A. M. Z. Slawin, J. D. Woollins, Chem. Eur. J., 2015, 21, 3613-3627 ("Hot Paper", DOI: 10.1002/chem.201405599).
(255) Peri-substituted phosphorus-tellurium systems - an experimental and theoretical investigation of the P...Te through-space interaction. A. Nordheider, E. Hupf, B. A. Chalmers, F. R. Knight, M. Bühl, S. Mebs, L. Checinska, E. Lork, P. Sanz Camacho, S. E. Ashbrook, K. S. A. Arachchige, D. B. Cordes, A. M. Z. Slawin, J. Beckmann, J. Derek Woollins, Inorg. Chem.2015, 54, 2435-2446 (DOI: 10.1021/ic503056z).
(256) [UO2(NH3)5]Br2.NH3: Synthesis, Crystal Structure, and Speciation in Liquid Ammonia Solution by First-Principles Molecular Dynamics Simulations. P. Woidy, M. Bühl, F. Kraus, Dalton Trans. 2015, 44, 7332-7337 (DOI: 10.1039/c5dt00180c).
(257) The mechanism of CO2 insertion into Ir(I)-alkoxide and Ir(I)-amide bonds: a kinetic and computational study. B. J. Truscott, H. Kruger, P. B. Webb, M. Bühl, S. P. Nolan, Chem. Eur. J. 2015, 21, 6930-6935 (DOI: 10.1002/chem.201406509). (258) A Structural, Spectroscopic and Computational Examination of the Dative Interaction in Phosphine-Stibine and Phosphine-Stiborane Peri<96>Substitution Supported Complexes. B. A. Chalmers, M. Bühl, K. S. A. Arachchige, A. M. Z. Slawin, P. Kilian, Chem. Eur. J. 2015, 21, 7520-7531 (DOI: 10.1002/chem.201500281). (259) Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study. R. A. Cormanich, R. Rittner, M. Bühl, Org. Biomol. Chem. 2015, 13, 9206-9213 (DOI: 10.1039/c5ob01296a). (260) Rhodium(III) and Iridium(III) Half-Sandwich Complexes with Tertiary Arsine and Stibine Ligands. B. A. Chalmers, M. Bühl, P. S. Nejman, A. M. Z. Slawin, J. D. Woollins, P. Kilian, J. Organomet. Chem. 2015, 799-800, 70-74 (DOI: 10.1016/j.jorganchem.2015.09.006). (261) Particularly strong C-H... interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane.
R. A. Cormanich, N. Keddie, R. Rittner, D. O'Hagan, M. Bühl, Phys. Chem. Chem. Phys. 2015, 17, 29475-29478 (communication, DOI: 10.1039/C5CP04537A).
(262) Bicarbonate and Alkyl Carbonate Radicals: Their Structural Integrity and Reactions with Lipid Components.
M. Bühl, P. DaBell, D. W. Manley, R. P. McCaughan, J. C. Walton, J. Am. Chem. Soc. 2015, 137, 16153-16162 (DOI: 10.1021/jacs.5b10693).
(263) Inter- and intramolecular CF...C=O interactions on aliphatic and cyclohexane carbonyl derivatives.
R. A. Cormanich, R. Rittner, D. O'Hagan, M. Bühl, J. Comput. Chem. 2016, 37, 25-33 (DOI: 10.1002/jcc.23918).
(264) Fluorine in fragrances: Exploring the difluoromethylene (CF2) group as a conformational constraint in macrocyclic musk lactones.
M. J. Corr, R. A. Cormanich, C. N. von Hahmann, M. Bühl, D. B. Cordes, A. M. Z. Slawin, D. O'Hagan, Org. Biomol. Chem. 2016, 14, 211-219 (DOI: 10.1039/c5ob02023a).
(265) Insights into Structure and Redox Potential of Lignin Peroxidase from QM/MM Calculations.
L. Castro, L. Crawford, A. Mutengwa, J. Götze, M. Bühl, Org. Biomol. Chem. 2016, 14, 2385-2389 (DOI: 10.1039/C6OB00037A).
(266) Polar alicyclic rings: Synthesis and structure of all cis-1,2,3,4-tetrafluorocyclopentane.
Z. Fang, N. Al-Muharik, A. M. Z. Slawin, M. Bühl, D. O'Hagan, Chem. Commun. 2016, 52, 5116-5119 (DOI: 10.1039/c6cc01348a).
(267) Hydride Abstraction and Deprotonation - an Efficient Route to Low Coordinate Phosphorus and Arsenic Species.
L. J. Taylor, M. Bühl, P. Wawrzyniak, B. A. Chalmers, J. D. Woollins, A. M. Z. Slawin, A. L. Fuller, P. Kilian, Eur. J. Inorg. Chem. 2016, 659-666 (DOI: 10.1002/ejic.201500948i).
(268) Geminally Substituted Tris(acenaphthyl) and Bis(acenaphthyl) Arsines, Stibines and Bismuthine: A Structural and Nuclear Magnetic Resonance Investigation.
B.Chalmers, C. Meigh, P. Nejman, M. B�hl, T. Lebl, J. D. Woollins, A. M. Z. Slawin, P. Kilian, Inorg. Chem. 2016, 55, 7117-7125 (DOI: 10.1021/acs.inorgchem.6b01079).
(269) Paramagnetic NMR of phenolic oxime copper complexes - a joint experimental and density functional study.
M. Bühl, S. E. Ashbrook, D. M. Dawson, R. A. Doyle, P. Hrobarik, M. Kaupp, I. A. Smellie, Chem. Eur. J. 2016, 22, 15328-15339 (DOI: 10.1002/chem.201602567).
(270) Isomerisation versus carbonylative pathways in the hydroxy-carbonylation, methoxy-carbonylation, and amino-carbonylation of N-tosyl 3-pyrroline.
J. A. Fuentes, J. T. Durrani, S. M. Leckie, L. Crawford, M. Bühl, M. L Clarke, Cat. Sci. Tech. 2016, 6, 7477-7485 (DOI: 10.1039/c6cy01268j).
(271) Laccase redox potentials: pH dependence and mutants - A QM/MM study.
J. P. Götze, M. Bühl, J. Chem. Phys. B 2016, 120, 9265-9276 (DOI: 10.1021/acs.jpcb.6b04978).
(272) Difluoromethylene motifs spaced 1,3 to each other imparts facial polarity to a cyclohexane ring.
M. J. Jones, R. Callejo, A. M. Z. Slawin, M. Bühl, D. O'Hagan, Beilstein J. Org. Chem. 2016, 12, 2823-2827 (DOI: 10.3762/bjoc.12.281).
(273) Computational Catalysis.
S. A. Macgregor, M. Bühl, E. J. M. Hensen, in: Contemporary Catalysis: Science, Technology, and Applications (Eds: P. C. J. Kamer, D. Vogt, J. W. Thybaut), Royal Society of Chemistry, 2017; Chapter 12, pp. 277-304.
(274) Hyperconjugation is the source of helicity in perfluorinated n-alkanes.
R. A. Cormanich, D. O'Hagan, M. Bühl, Angew. Chem. Int. Ed. 2017, 56, 7867-7870 (DOI: 10.1002/anie.201704112).
(275) The synthesis and evaluation of fluoro-, trifluoromethyl, and iodo- muscimols as GABA agonists.
M. A. F. A. Manan, D. B. Cordes, A. M. Z. Slawin, M. Bühl, V. W. Y. Liao, H. C. Chua, M. Chebib, D. O'Hagan, Chem Eur. J. 2017, 23, 10848-10852 (DOI: 10.1002/chem.201701443).
(276) Calculation and Experimental Measurement of NMR Parameters of Paramagnetic Phenolic Oximate Cu(II) Complexes.
S. E. Ashbrook, G. P. M. Bignami, M. Bühl, D. B. Cordes, D. M. Dawson, R. A. Doyle, Z. Ke, F. M. Mack, A. M. Z. Slawin, I. A. Smellie, Chem. Commun., 2017, 53, 10512-10515 (DOI: 10.1039/C7CC05098D).
(277) Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 using Ni-NHC complexes: A DFT Study.
M. Delarmelina, E. Marelli, J, W. de M. Carneiro, S. P. Nolan, M. Bühl, Chem Eur. J., 2017, 23, 14954-14961 (DOI: 10.1002/chem.201703567).
(278) Understanding a Hydroformylation Catalyst that Produces Branched Aldehydes from Alkyl Alkenes.
P. Dingwall, J. A. Fuentes, L. Crawford, A. M. Z. Slawin, M. Bühl, M. L. Clarke, J. Am. Chem. Soc. 2017, 139, 15921-15932 (DOI: 10.1021/jacs.7b09164).
(279) Magnetic shielding of monoboranes. Calculation and assessment of 11B NMR chemical shifts in BX3 and [BX4]- systems.
J. Machacek, M. Bühl, D. Hnyk, J. Phys. Chem. A 2017, 121, 9631-9637 (DOI: 10.1021/acs.jpca.7b09831).
(280) Dealkanative Main Group Couplings across the peri-Gap.
L. J. Taylor, M. Bühl, B. A. Chalmers, M. J. Ray, P. Wawrzyniak, J. C. Walton, D. B. Cordes, A. M. Z. Slawin, J. D. Woollins, P. Kilian, J. Am. Chem. Soc. 2017, 139, 18545-18551 (DOI: 10.1021/jacs.7b08682).
(281) Synthesis of aryl ,-difluoroethyl thioethers a novel structure motif in organic chemistry, and extending to aryl ,-difluoro oxyethers.
R. Tomita, N. Al-Maharik, A. Rodil, M. Bühl, D. O'Hagan, Org. Biomol. Chem. 2018, 16, 1113-1117 (DOI: 10.1039/c7ob02987j).
(282) Orientation selection in high-field RIDME and PELDOR experiments involving low-spin CoII ions,
A. Giannoulis, C. L. Motion, M. Oranges, M. Bühl, G. M. Smith, B. E. Bode, Phys. Chem. Chem. Phys. 2018, 20, 2151-2154 (Communication, DOI: 10.1039/c7cp07248a).
(283) The Infrared Dynamics of Iron Diene Complexes.
J. J. Turner, M. Bühl, J. Phys. Chem. 2018, 122, 3497-3505 (DOI: 10.1021/acs.jpca.7b12309).
(284) A Study of Through-Space and Through-Bond JPP Coupling in A Rigid Asymmetric Bis(phosphine) and Its Metal Complexes.
B. A. Chalmers, P. S. Nejman, A. V. Llewellyn, A. M. Felaar, B. L. Griffiths, E. I. Portman, E. J. L. Gordon, K. J. H. Fan, J. D. Woollins, M. Bühl, O. L. Malkina, D. B. Cordes, A. M. Z. Slawin, P. Kilian,
Inorg. Chem. 2018, 57, 3387-3398 (DOI: 10.1021/acs.inorgchem.8b00162).
(285) Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by (R)-muscone and other diverse musk-smelling compounds.
L. Ahmed, Y. Zhang, E. Block, M. Bühl, M. J. Corr, R. A. Cormanich, S. Gundala, H. Matsunami, D. O�Hagan, M. Ozbil, Y. Pan, S. Sekharan, N. Ten, M. Wang, M. Yang, Q. Zhang, R. Zhang, V. S. Batista, H. Zhuang,
Proc. Nat. Acad. Sci. 2018, 115, E3950-E3958 (DOI: 10.1073/pnas.1713026115).
(286) Fluorinated cyclopropanes: Synthesis and chemistry of the aryl ,,-trifluorocyclopropane motif.
C. J. Thomson, Q. Zhang, N. Al-Maharik, Bühl, D. B. Cordes, A. M. Z. Slawin, D. O�Hagan,
Chem. Commun. 2018, 54, 8415-8418 (DOI: 10.1039/C8CC04964E).
(287) SERS of Trititanate Nanotubes: Selective Enhancement of Catechol Compounds.
R. Liu, E. Morris, X. Cheng, E. Amigues, K. L. Baekman, K. Y. Liu, Z. Ke, S. E. Ashbrook, Bühl, G. Dawson,
ChemistrySelect 2018, 3, 8338-8343 (DOI: 10.1002/slct.201801781).
(288) Modelling Uranyl Chemistry in Liquid Ammonia from Density Functional Theory.- and -lapachone Isomerization in Acidic Media: Insights from Experimental and Implicit/Explicit Solvation Approaches.Edited Books and Journals
Calculation of NMR and EPR Parameters. Theory and Applications.
M. Kaupp, M. Bühl, V. G. Malkin (Eds.), Wiley-VCH, Weinheim, 2004.
Michael Barfield Festschrift, Special Issue: Theoretical Methods in Magnetic
Resonance.
M. Bühl, (Guest Editor), Magn. Reson. Chem. 2004,
42 , Issue S1, pp. S1-S206.
Walter Thiel Festschrift
M. Bühl, D. Kumar (Guest Editors), J. Phys. Chem. A 2009,
113 , Issue 43, pp. 11455-12044.
Quantum-Chemical Computations of Magnetic Resonance Parameters.
S. E. Ashbrook, M. Bühl, (Guest Editors), Magn. Reson. Chem. 2010,
48 , Issue S1, pp. S1-S175.
Density functional theory across chemistry, physics and biology.
Tanja v. Mourik, M. Bühl, M.-P. Gaigeot (Guest Editors), Phil. Trans. R. Soc. A. 2014, 372, 20120488 (DOI: 10.1098/rsta.2012.0488).
I am also happy to send re- or preprints upon request . Just tell me the paper number(s) you are interested in.