Download List of Publications by Prof. Dr. M. Reiher

List of Publications by Prof. Dr. M. Reiher
1. A. Sundermann, M. Reiher, W. W. Schoeller, Isoelectronic Arduengo-Type
Carbene Analogues with the Group IIIa Elements Boron, Aluminium, Gallium,
and Indium, Eur. J. Inorg. Chem. 1 1998, 305–310
2. M. Reiher, Development and Implementation of Numerical Algorithms for the
Solution of Multi-Configuration Self-Consistent Field Equations for Relativistic Atomic Structure Calculations, Dissertation, 1998, Fakultät für Chemie,
Universität Bielefeld
3. W. W. Schoeller, A. Sundermann, M. Reiher, Bonding Properties of Amidinate
Complexes of the Group 14 Elements Silicon, Germanium, Tin, and Lead in
Their Divalent and Tetravalent Oxidation States, Inorg. Chem. 38 1999, 29–37
4. W. W. Schoeller, A. Sundermann, M. Reiher, A. Rozhenko, On the Bonding
Properties of Diphosphanylmethanide Complexes with the Group-14 Elements
Silicon, Germanium, Tin, and Lead in Their Divalent Oxidation States, Eur.
J. Inorg. Chem. 2 1999, 1155–1159
5. M. Reiher, P. A. Netz, Welche Bedeutung haben theoretische Konzepte in der
Chemie?, Chem. unserer Zeit 33 1999, 177–185
6. M. Reiher, J. Hinze, Self-consistent treatment of the frequency-independent
Breit interaction in Dirac–Fock and MCSCF calculations of atomic structures:
I. Theoretical considerations, J. Phys. B 32 1999, 5489–5505
7. D. Schröder, H. Schwarz, M. Wulf, H. Sievers, P. Jutzi, M. Reiher, Experimental evidence for the existence of neutral P6 : A new allotrope of phosphorus,
Angew. Chem. Int. Ed. 38 1999, 3513–3515 [Angew. Chem. 111 1999, 3723–
3726]
8. M. Reiher, BookReview: Die Chemie und ihre Methoden, Chem. unserer Zeit
34 2000, 187
9. M. Reiher, B. A. Hess, Relativistic Electronic-Structure Calculations for Atoms
and Molecules, in: Modern Methods and Algorithms of Quantum Chemistry
(Ed.: J. Grotendorst), NIC Proceedings, ISBN 3.00.005618-1, Vol. 3, Jülich,
2000, pp. 479–505
10. D. Andrae, M. Reiher, J. Hinze, Numerical electronic structure calculations
for atoms. II. Generalized variable transformation and relativistic calculations,
Int. J. Quantum Chem. 76 2000, 473–499
11. D. Andrae, M. Reiher, J. Hinze, A comparative study of finite nucleus models
for low-lying states of few-electron high-Z atoms, Chem. Phys. Lett. 320 2000,
457–468
1
12. C. Kind, M. Reiher, J. Roeder, B. A. Hess, A quantum chemical study on the
stability of [3n ]-allenophanes (n=2,3,4), Phys. Chem. Chem. Phys. 2 2000,
2205–2210
13. M. Reiher, C. Kind, Self-consistent treatment of the frequency-independent
Breit interaction in Dirac-Fock calculations of atomic structures. II. He- and
Be-like ions., J. Phys. B 34 2001, 3133–3156
14. M. Reiher, D. Sellmann, B. A. Hess, Stabilization of diazene in Fe(II)-sulfur
model complexes for nitrogenase activity. Part I. A new approach to the evaluation of intramolecular hydrogen bond energies, Theor. Chem. Acc. 106 2001,
379–392
15. M. Reiher, O. Salomon, B. A. Hess, Reparametrization of hybrid functionals
based on energy differences of states of different multiplicity, Theor. Chem.
Acc. 107 2001, 48–55
16. M. Reiher, O. Salomon, D. Sellmann, B. A. Hess, Dinuclear Diazene Iron and
Ruthenium Complexes as Models for Studying Nitrogenase Activity (Stabilization of diazene in iron sulfur model complexes for nitrogenase activity. Part
II.), Chem. Eur. J. 7 2001, 5195–5202
17. J. Neugebauer, M. Reiher, J. Hinze, Analysis of the asymptotic and short-range
behavior of quasilocal Hartree–Fock and Dirac–Fock–Coulomb electron–electron
interaction potentials, Phys. Rev. A 65 2002, 032518
18. B. Kirchner, M. Reiher, The secret of dimethyl sulfoxide (DMSO) water mixtures. Theoretical study of 1DMSO–nWater clusters, J. Am. Chem. Soc. 124
2002, 6206–6215
19. M. Reiher, A. Sundermann, Do divalent [{HC(CR’NR”)2 }E] compounds contain E(I) or E(III) (E=B, Al, Ga, In)? — On the correspondence of formal oxidation numbers, Lewis structures, and reactivity., Eur. J. Inorg. Chem.
2002, 1854–1863
20. J. Neugebauer, M. Reiher, C. Kind, B. A. Hess, Quantum Chemical Calculation of Vibrational Spectra of Large Molecules — Raman and IR spectra for
Buckminsterfullerene, J. Comput. Chem. 23 2002, 895–910
21. M. Reiher, J. Hinze, Four-component Ab Initio Methods for Atoms, Molecules
and Solids in: Relativistic Effects in Heavy-Element Chemistry and Physics
(Ed.: B. A. Hess), Wiley, ISBN 0-470-84138-9, 2003, pp. 61–88
22. M. Reiher, B. Kirchner, A C2v -Symmetric Barbaralane, Angew. Chem. Int.
Ed. 41 2002, 3429–3433 [Angew. Chem. 114 2002, 3579–3583]
2
23. J. Neugebauer, M. Reiher, J. Hinze, Analytical local electron–electron interaction model potentials for atoms, Phys. Rev. A 66 2002, 022717
24. O. Salomon, M. Reiher, B. A. Hess, Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2
test set, J. Chem. Phys. 117 2002, 4729–4737
25. M. Reiher, A Systems Theory for Chemistry, Found. Chem. 5 2003, 23–41
26. M. Reiher, The systems-theoretical view of chemical concepts, Found. Chem.
5 2003, 147–163
27. M. Reiher, Theoretical Study of the Fe(phen)2(NCS)2 Spincrossover Complex
with Reparametrized Density Functionals, Inorg. Chem. 41 2002, 6928–6935
28. M. Reiher, B. A. Hess, A quantum chemical study of dinitrogen reduction at
mononuclear iron–sulfur complexes with hints for the mechanism of nitrogenase, Chem. Eur. J. 8 2002, 5332–5339
29. M. Reiher, J. Neugebauer, B. A. Hess, Quantum chemical calculation of Raman
intensities for large molecules: The photoisomerization of [{Fe‘S4’(PR3 )}2 (N2 H2 )]
(‘S4 ’ 2− = 1,2-bis(2-mercaptophenylthio)ethane(2−)), Z. Phys. Chem. 217 2003,
91–103
30. A. Wolf, M. Reiher, B. A. Hess, Two-component methods and the generalized
Douglas–Kroll transformation, in: Relativistic Quantum Chemistry - Vol I.
Theory (Ed.: P. Schwerdtfeger), Series: Theoretical and Computational Chemistry, Vol. 11, Elsevier, ISBN 0-444-51249-7, 2002, pp. 622–663
31. G. Brehm, M. Reiher, S. Schneider, Estimation of the vibrational contribution to the entropy change associated with the low- to high-spin transition in
Fe(phen)2(NCS)2 complexes: Results obtained by IR and Raman spectroscopy
and DFT calculations, J. Phys. Chem. A 106 2002, 12024–12034
32. M. Reiher, D. Schröder, The gas-phase route from Cp⋆2 P6 to neutral hexaphosphorus, Chem. Eur. J. 8 2002, 5501–5506
33. G. Brehm, M. Reiher, S. Schneider, Spin-Crossover Phenomenon in [Fe(phen)2
(NCS)2 ]-Raman Spectroscopy and DFT Calculations, ICORS XVIII Proceedings, Wiley, ISBN 0-471-49189-6, 2002, pp. 603–604
34. J. Neugebauer, M. Reiher, B. A. Hess, Coupled-Cluster Raman Intensities:
Assessment and Comparison with Multi-Configuration and Density Functional
methods, J. Chem. Phys. 117 2002, 8623–8633
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35. J. Neugebauer, M. Reiher, B. A. Hess, Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors, in: High-Performance Computing in
Science and Engineering 2000–2002 — Transactions of the First Joint HLRB
and KONWIHR Status and Result Workshop (Eds.: S. Wagner, W. Hanke, A.
Bode, F. Durst), Springer-Verlag, ISBN 3-540-00474-2, 2003, 157–169
36. A. Wolf, M. Reiher, B. A. Hess, The generalized Douglas–Kroll transformation,
J. Chem. Phys. 117 2002, 9215–9226
37. S. Schneider, G. Brehm, M. Schmitt, C. Leypold, M. Reiher, P. Matousek, M.
Towrie, Kerr Gated resonance Raman study of tetracyclines and their complexes with divalent metal ions, Rutherford Appleton Laboratory, Central Laser
Facility Annual Report 2001–2002. ISBN 0902376217, 2002, 100–103
38. M. Reiher, B. Kirchner, A wavefunction-based criterion for the detection of
intermolecular interactions in molecular dynamics simulations, J. Phys. Chem.
A 107 2003, 4141–4146
39. D. Sellmann, A. Hille, F. W. Heinemann, M. Moll, G. Brehm, M. Reiher, B.
A. Hess, S. Schneider, Metal Thiolate Complexes Binding Molecular Nitrogen
Under Mild Conditions: [µ-N2 {Ru(Pi Pr3 )(N2 Me2 S2 )}2 ], The First Dinuclear
Example, Inorg. Chim. Acta 348 2003, 194–198
40. M. Reiher, J. Neugebauer, A mode-selective quantum-chemical method for
tracking molecular vibrations applied to functionalized carbon nanotubes, J.
Chem. Phys. 118 2003, 1634–1641; [was selected for: Virt. J. Nanoscale Science
& Techn. 7, 2003, Issue 3, January 20]
41. M. Reiher, Systems Chemistry — From Fundamental Theory to Concepts in
Bioinorganic Chemistry, Habilitationsschrift, Universität Erlangen–Nürnberg,
September 2002
42. C. Leypold, M. Reiher, G. Brehm, M. Schmitt, S. Schneider, P. Matousek, M.
Towrie, Tetracycline and Derivatives — Assignment of IR and Raman Spectra
via DFT Calculations, Phys. Chem. Chem. Phys. 5 2003, 1149–1157
43. M. Reiher, Trendbericht: DFT für Übergangsmetalle, Nachr. Chem. 51 2003,
323–325
44. A. Wolf, M. Reiher, B. A. Hess, Transgressing Theory Boundaries: The Generalized Douglas–Kroll Transformation, in: Recent Advances in Relativistic
Molecular Theory (Eds.: K. Hirao, Y. Ishikawa), World Scientific Publishing,
Singapore, ISBN 981-238-709-9 2004, 137–190
45. M. Reiher, BookReview: Fundamental World of Quantum Chemistry. A Tribute the Memory of Per-Olov Löwdin, Angew. Chem. 116 2004, 3281–3282
4
46. M. Reiher, G. Brehm, S. Schneider, Assignment of vibrational spectra of 1,10phenanthroline by comparison with frequencies and Raman intensities from
density functional calculations, J. Phys. Chem. A 108 2004, 734–742
47. M. Reiher, A. Hirsch, From Rare Gas Atoms to Fullerenes: Spherical Aromaticity studied from the Point of View of Atomic Structure Theory, Chem. Eur.
J. 9 2003, 5442–5452
48. S. Schneider, M. O. Schmitt, G. Brehm, M. Reiher, P. Matousek, M. Towrie,
Fluorescence kinetics of aqueous solutions of Tetracycline and its complexes
with Mg++ or Ca++ , Photochem. Photobiol. Sci. 2 2003, 1107–1117
49. M. Reiher, B. Kirchner, J. Hutter, D. Sellmann, B. A. Hess, A Photochemical
Activation Pathway of Inert Dinitrogen by Dinuclear Transition Metal Complexes, Chem. Eur. J. 10 2004, 4443–4453
50. J. Neugebauer, M. Reiher, Modetracking of Pre-selected Vibrations of OneDimensional Molecular Wires, J. Phys. Chem. A 108 2004, 2053–2061
51. J. Neugebauer, M. Reiher, Vibrational Center–Ligand Couplings in Transition
Metal Complexes, J. Comput. Chem. 25 2004, 587–597
52. J. Autschbach, B. A. Hess, M. P. Johansson, J. Neugebauer, M. Patzschke, P.
Pyykkö, M. Reiher, D. Sundholm, Properties of WAu12 , Phys. Chem. Chem.
Phys. 6 2004, 11–22; [was selected by the editors of PCCP as a hot article]
53. A. Wolf, M. Reiher, B. A. Hess, Correlated ab initio calculations of spectroscopic parameters of SnO within the framework of the generalized higher-order
Douglas–Kroll transformation, J. Chem. Phys. 120 2004, 8624–8631
54. D. Sellmann, A. Hille, A. Rösler, F. W. Heinemann, M. Moll, G. Brehm, S.
Schneider, M. Reiher, B. A. Hess, W. Bauer, Binding N2 , N2 H2 , N2 H4 , and
NH3 to Transition Metal Sulfur Sites: Modeling Potential Intermediates of
Biological N2 Fixation, Chem. Eur. J. 10 2004, 819–830
55. M. Reiher, B. A. Hess, Quantum chemical investigations into the problem of
biological nitrogen fixation: Sellmann-type metal–sulfur model complexes, Adv.
Inorg. Chem., 56 2004, 55–100
56. D. Sellmann, A. Hille, F. W. Heinemann, M. Moll, M. Reiher, B. A. Hess,
W. Bauer, Binding H2 , N2 , H− and BH3 to Transition Metal Sulfur Sites.
Synthesis and Properties of [Ru(L)(PR3 )(’N2 Me2 S2 ’)] Complexes (L=η 2 -H2 ,
H− , BH3 , R=Cy,iPr), Chem. Eur. J. 10 2004, 4214–4224
57. M. Bruschi, L. De Gioia, G. Zampella, M. Reiher, P. Fantucci, M. Stein, A
theoretical study of spin states in Ni–S complexes and models of [NiFe] hydrogenase active site, J. Bio. Inorg. Chem. 9 2004, 873–884
5
58. M. Schatz, V. Raab, S. P. Foxon, G. Brehm, S. Schneider, M. Reiher, M. Holthausen, J. Sundermeyer, S. Schindler, Combined Spectroscopic and Theoretical
Evidence for a Persistent End-On Copper Superoxo Complex, Angew. Chem.
116 2004 4460–4464; [Angew. Chem. Int. Ed. 43 2004 4360–4363]
59. B. Le Guennic, J. Neugebauer, M. Reiher, J. Autschbach, The “invisible” 13 C
chemical shift of the central carbon atom in [(Ph3 PAu)6 C]2+ : A theoretical
investigation, Chem. Eur. J. 11 2005, 1677–1686
60. M. Reiher, BookReview: Reviews in Computational Chemistry. Volume 20,
ChemPhysChem 6 2005, 1420–1421
61. M. Reiher, J. Neugebauer, Convergence Characteristics and Efficiency of ModeTracking Calculations on Pre-Selected Molecular Vibrations, Phys. Chem. Chem.
Phys. 6 2004, 4621–4629
62. M. Reiher, A. Wolf, Exact decoupling of the Dirac Hamiltonian. I. General
Theory, J. Chem. Phys. 121 2004, 2037–2047
63. M. Reiher, A. Wolf, Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order, J. Chem.
Phys. 121 2004, 10945–10956
64. B. Kirchner, M. Reiher, A. Hille, J. Hutter, B. A. Hess, Car–Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type
nitrogenase model complexes, Chem. Eur. J. 11 2005, 574–583
65. B. Kirchner, M. Reiher, S. D. Peyerimhoff, Nachruf Bernd Artur Heß (1954–
2004), Bunsen-Magazin 7(3) 2005, 80–81
66. M. Reiher, A. Wolf, B. A. Hess, Relativistic Quantum Chemistry: From quantum electrodynamics to quasi-relativistic methods, in: Handbook of Theoretical
and Computational Nanotechnology, M. Rieth, W. Schommers (Eds.), American Scientific Publishers (ISBN 1-58883-043-8), Vol. 1, 2006, pp. 401–444
67. G. Moritz, B. A. Hess, M. Reiher, Convergence Behavior of the Density Matrix
Renormalization Group Algorithm for Optimized Orbital Orderings, J. Chem.
Phys. 122 2005, 024107
68. C. Herrmann, M. Reiher, B. A. Hess, Comparative Analysis of Local Spin
Definitions, J. Chem. Phys. 122 2005, 034102
69. G. Moritz, M. Reiher, B. A. Hess, Analysis of spin states, spin barriers, and
trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes, Theor. Chem. Acc., 114 2005 76–83
6
70. G. Ganzenmüller, N. Berkaine, A. Fouqueau, M. E. Casida, M. Reiher, Comparison of density functionals for differences between the high- (5 T2g ) and low(1 A1g ) spin states of iron(II) compounds. IV. Results for the ferrous complexes
[Fe(L)(‘NH S4 ’)], J. Chem. Phys., 122 2005 234321
71. B. Kirchner, M. Reiher, Understanding the Template Pre-organization Step of
an Artificial Arginine Receptor, J. Am. Chem. Soc. 127 2005, 8748-8756
72. C. Herrmann, J. Neugebauer, J. A. Gladysz, M. Reiher, Theoretical study on
the spin-state energy splittings and local spin in cationic [Re]–Cn –[Re] complexes, Inorg. Chem. 44 2005, 6174–6182
73. F. Neese, A. Wolf, T. Fleig, M. Reiher, B. A. Hess, Calculation of Electric Field
Gradients based on Higher-Order Generalized Douglas–Kroll Transformations,
J. Chem. Phys. 122 2005, 204107
74. M. Reiher, V. Liegeois, K. Ruud, Basis Set and Density Functional Dependence
of Vibrational Raman Optical Activity calculations, J. Phys. Chem. A 109
2005, 7567–7574
75. M. Reiher, Douglas–Kroll–Hess Theory — A Relativistic Electrons-Only Theory for Chemistry, Theor. Chem. Acc. 116 2006, 241–252
76. G. Brehm, M. Reiher, B. Le Guennic, M. Leibold, S. Schindler, F. W. Heinemann, S. Schneider, Investigation of the low-spin to high-spin transition in a
novel [Fe(pmea)(NCS)2] complex by IR and Raman spectra, J. Raman Spec.
37 2006, 108–122
77. M. Reiher, J. Neugebauer, Comment on “Gradient-based direct normal-mode
analysis” by A. L. Kaledin [J. Chem. Phys. 122 (2005) 184106], J. Chem.
Phys. 123 2005 117101
78. G. Moritz, A. Wolf, M. Reiher, Relativistic DMRG calculations on the curve
crossing of cesium hydride, J. Chem. Phys. 123 2005 184105
79. B. Le Guennic, B. Kirchner, M. Reiher, Nitrogen Fixation under Mild Ambient
Conditions. Part I. The Initial Dissociation/Association Step at Molybdenum
Triamidoamine Complexes, Chem. Eur. J. 11 2005, 7448–7460
80. M. Reiher, A. Wolf, Regular no-pair Dirac operators: Numerical study of the
convergence of high-order Douglas–Kroll–Hess transformations, Phys. Lett. A,
360 2007, 603–607
81. G. Moritz, M. Reiher, Construction of environment states in quantum chemical
DMRG calculations, J. Chem. Phys. 124 2006, 034103
7
82. K. S. Jeong, S. Y. Kim, U.-S. Shin, M. Kogej, N. T. M. Hai, P. Broekmann,
N. Jeong, B. Kirchner, M. Reiher, C. A. Schalley, Synthesis of Chiral SelfAssembling Rhombs and their Characterization in Solution, in the Gas-Phase,
and at the Liquid-Solid Interface, J. Am. Chem. Soc. 127 2005, 17672–17685
83. M. Reiher, B. Le Guennic, B. Kirchner, Theoretical study of catalytic nitrogen
reduction under mild conditions, Inorg. Chem. 44 2005, 9640–9642
84. A. Wolf, M. Reiher, Exact decoupling of the Dirac Hamiltonian. III. Molecular
properties, J. Chem. Phys. 124 2006, 064102
85. A. Wolf, M. Reiher, Exact decoupling of the Dirac Hamiltonian. IV. Automated
evaluation of molecular properties within the Douglas–Kroll–Hess theory up to
arbitrary order, J. Chem. Phys. 124 2006, 064103
86. C. Herrmann, L. Yu, M. Reiher, Spin States in Polynuclear Clusters: The
[Fe2 O2 ] Core of the Methane Monooxygenase Active Site, J. Comput. Chem.
27 2006, 1223–1239
87. J. Dannhäuser, W. Donaubauer, F. Hampel, M. Reiher, B. Le Guennic, B. Corzilius, K.-P. Dinse, A. Hirsch, σ-Donor- und π-Akzeptor-Stapelwechselwirkungen
in einer trans-2-verbrückten C60 –Kobalt(II)-Tetraphenylporphyrin-Diade, Angew. Chem. 118 2006, 3446–3450; [Angew. Chem. Int. Ed. Engl. 45 2006,
3368–3372]
88. T. B. Adler, N. Borho, M. Reiher, M. A. Suhm, Chirality induced switch in
hydrogen-bond topology switch: Tetrameric methyl lactate clusters in the gas
phase, Angew. Chem. 118 2006, 3518–3523 ; [Angew. Chem. Int. Ed. Engl. 45
2006, 3440–3445] (VIP paper)
89. H.-J. Himmel, M. Reiher, Intrinsic dinitrogen activation at bare metal atoms: A
key to connecting biological, biomimetic, and heterogeneous dinitrogen fixation
research, Angew. Chem. 118 2006, 6412–6437; [Angew. Chem. Int. Ed. Engl.
45 2006, 6264–6288]
90. C. Herrmann, M. Reiher, Direct Targeting of Adsorbate Vibrations with ModeTracking, Surf. Science, 600 2006, 1891–1900
91. C. Herrmann, K. Ruud, M. Reiher, Can Raman Optical Activity Separate Axial
from Local Chirality? A Theoretical Study of Helical Deca-Alanine, ChemPhysChem 7 2006, 2189–2196
92. A. Roth, J. Becher, H. Görls, G. Vaughan, C. Herrmann, M. Reiher, D. Klemm,
W. Plass, Trinuclear Copper(II) Complexes Derived from Schiff-Base Ligands
Based on a 6-Amino-6-deoxyglucopyranoside: Structural and Magnetic Characterization, Inorg. Chem., 45 2006, 10066–10076
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93. M. Reiher, On the Calculation of Properties in the Douglas–Kroll–Hess Framework, Brill Academic Publishers, Leiden (ISBN10 90 04 15542 2) In: Lecture
Series in Computer and Computational Sciences, 7 2006 947–952
94. M. Reiher, Quantum Chemical Methods for the Vibrational Spectroscopy of
Large Molecules, Brill Academic Publishers, Leiden (ISBN10 90 04 15542 2)
In: Lecture Series in Computer and Computational Sciences, 7 2006 1437–1440
95. C. Herrmann, J. Neugebauer, M. Reiher, Finding a Needle in a Haystack:
Smart Calculation of Characteristic Vibrations in Large Molecules, CSE —
Computational Science and Engineering, ETH Zürich, Annual Report 2005/2006,
pp. 22–46
96. C. Herrmann, J. Neugebauer, M. Reiher, Frontiers in First-Principles Raman
Spectroscopy, C4 annual report 2006, ETH Zürich
97. B. Kirchner, M. Reiher, Theoretical Methods for Supramolecular Chemistry,
in: Analytical Methods in Supramolecular Chemistry, C. A. Schalley (Ed.),
Wiley-VCH, ISBN 3-527-31505-5, 2007, pp. 419–471
98. M. Reiher (Ed.), Molecular Simulations for Biological Systems, Top. Curr.
Chem., Vol. 268, Springer-Verlag: Heidelberg, Berlin, ISBN 978-3-540-38082-5
(DOI 10.1007/978-3-540-38085-6), 2007
99. C. Herrmann, M. Reiher, First-Principles Approach to Vibrational Spectroscopy of Biomolecules, Top. Curr. Chem., 268 2007, 85–132
100. R. Fischer, M. Gärtner, H. Görls, L. Yu, M. Reiher, M. Westerhausen, THFKomplexe von extrem löslichem Bis(2,4,6-trimethylphenyl)calcium und Tris(2,6dimethoxyphenyl)dicalciumiodid, Angew. Chem. 119 2007 1642–1647 ; [Angew. Chem. Int. Ed. Engl. 46 2007, 1618–1623] (VIP paper)
101. M. Reiher, On the definition of local spin in relativistic and nonrelativistic
quantum chemistry, Faraday Disc. 135 2007, 97–124
102. M. Reiher, Faraday Discussion Contributions on ‘Chemical Concepts from
Quantum mechanics’, Faraday Disc. 135 2007, 145–149
103. N. Hebben, H.-J. Himmel, G. Eickerling, C. Herrmann, M. Reiher, V. Herz, M.
Presnitz, W. Scherer, The electronic structure of the tris(ethylene) complexes
M(C2 H4 )3 (M = Ni, Pd, and Pt): A combined experimental and theoretical
study, Chem. Eur. J. 13 2007 10078–10087
104. C. Herrmann, J. Neugebauer, M. Presselt, U. Uhlemann, M. Schmitt, S. Rau, J.
Popp, M. Reiher, The First Photoexcitation Step of Ruthenium-Based Models
for Artificial Photosynthesis Highlighted by Resonance Raman Spectroscopy, J.
Phys. Chem. B 111 2007, 6078–6087
9
105. C. Herrmann, J. Neugebauer, M. Reiher, Finding a Needle in a Haystack:
Direct Determination of Vibrational Signatures in Complex Systems, New J.
Chem. 31 2007, 818–831; invited perspective article
106. D. Olbert, A. Kalisch, N. Herzer, H. Görls, P. Mayer, L. Yu, M. Reiher, M. Westerhausen, Syntheses of N-(Diphenylphosphanyl)-2-pyridylmethylamine and
Its Use as a Ligand in Magnesium and Zinc Complexes, Z. Anorg. Allg. Chem.
633 2007 893–902
107. G. Moritz, M. Reiher, Decomposition of Density Matrix Renormalization Group
States into a Slater Determinant Basis, J. Chem. Phys. 126 2007 244109
108. G. Eickerling, R. Mastalerz, V. Herz, H.-J. Himmel, W. Scherer, M. Reiher,
Relativistic Effects on the Topology of the Electron Density, J. Chem. Theory
Comput. 3 2007 2182–2197
109. R. Mastalerz, G. Barone, R. Lindh, M. Reiher, Analytic High-Order Douglas–
Kroll–Hess Electric-Field Gradients, J. Chem. Phys. 127 2007 074105
110. C. Herrmann, K. Ruud, M. Reiher, Importance of Backbone Angles versus
Amino Acid Configurations in Peptide Vibrational Raman Optical Activity
Spectra, Chem. Phys. 343 2008, 200–209
111. M. Westerhausen, M. Gärtner, R. Fischer, J. Langer, L. Yu, M. Reiher, Heavy
Grignard Reagents: Challenges and Possibilities of Aryl Alkaline Earth Metal
Compounds, Chem. Eur. J. 13 2007, 6292–6306
112. S. Luber, C. Herrmann, M. Reiher, Relevance of the Electric-Dipole–ElectricQuadrupole Contribution to Raman Optical Activity Spectra, J. Phys. Chem.
B, 112 2008 2218–2232
113. N. Yang, M. Reiher, M. Wang, J. Harmer, E. C. Duin, Formation of a nickelmethyl species in methyl-coenzyme M reductase, an enzyme catalyzing methane
formation, J. Am. Chem. Soc. 129 2007, 11028–11029
114. M. Reiher, Von der Natur lernen: Theorie der Stickstoff-Fixierung unter milden Bedingungen, Vierteljahrsschrift der Naturforschenden Gesellschaft in Zürich,
152(3) 2007, 55–62
115. M. Schlangen, J. Neugebauer, M. Reiher, D. Schroeder, J. Pitarch Lopez, M.
Haryono, F. W. Heinemann, A. Grohmann, H. Schwarz, Gas-Phase C-H and
N-H Bond Activation by a High Valent Nitrido-Iron Dication and <NH>Transfer to Activated Olefins, J. Am. Chem. Soc. 130 2008, 4285–4294
116. K. Marti, I. Malkin Ondik, G. Moritz, M. Reiher, Density Matrix Renormalization Group Calculations on Relative Energies of Transition Metal Complexes
and Clusters, J. Chem. Phys. 128 2008, 014104
10
117. G. Eickerling, M. Reiher, The Shell Structure of Atoms, J. Chem. Theory
Comput. 4 2008 286–296
118. M. Reiher, Important for the Definition of Terminology in Computational Chemistry, Angew. Chem. Int. Ed. Engl. 47 2008 7171 [Angew. Chem. 120 2008
7283–7284]
119. K. Kiewisch, G. Eickerling, M. Reiher, J. Neugebauer, Topological analysis of
electron densities from Kohn–Sham and subsystem density functional theory, J.
Chem. Phys. 128 2008 044114 [was selected for: Virt. J. Bio. Physics Research
15, 2008, Issue 3, February 1]
120. S. Schenk, B. Le Guennic, B. Kirchner, M. Reiher, First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full
HIPTN3 N Ligand, Inorg. Chem. 47 2008 3634–3650 [Erratum: Inorg. Chem.
47 2008 7934]
121. C. Herrmann, J. Neugebauer, M. Reiher, QM/MM Vibrational Mode Tracking,
J. Comput. Chem. 29 2008 2460–2470
122. G. Barone, R. Mastalerz, M. Reiher, R. Lindh, Nuclear Quadrupole Moment
of 119 Sn, J. Phys. Chem. A 112 2008 1666–1672
123. M. Podewitz, C. Herrmann, A. Malassa, M. Westerhausen, M. Reiher, Spin–
Spin Interactions in Polynuclear Transition Metal Complexes, Chem. Phys.
Lett. 451 2008, 301–308
124. S. Luber, M. Reiher, Raman Optical Activity Spectra of Chiral Transition Metal
Complexes, Chem. Phys 346 2008 212–223
125. J. Harmer, C. Finazzo, R. Piskorski, S. Ebner, E. C. Duin, M. Goenrich, R. K.
Thauer, M. Reiher, A. Schweiger, D. Hinderberger, B. Jaun, A Nickel Hydride
Complex in the Active Site of Methyl-Coenzyme M Reductase: Implications for
the Catalytic Cycle, J. Am. Chem. Soc. 130 2008 10907–10920
126. A. Betz, L. Yu, M. Reiher, A.-C. Gaumont, P.-A. Jaffres, M. Gulea, (N,N) vs.
(N,S) chelation of palladium in asymmetric allylic substitution using bis(thiazolines) ligands; a theoretical and experimental study, J. Organomet. Chem.
693 2008 2499–2508
127. O. Zehnder, R. Mastalerz, M. Reiher, F. Merkt, R. A. Dressler, On the Rdependence of the spin–orbit coupling constant: Potential energy functions of
Xe+
2 by high-resolution photoelectron spectroscopy and ab initio quantum chemistry, J. Chem. Phys. 128 2008 234306
11
128. D. Hinderberger, S. Ebner, S. Mayr, B. Jaun, M. Reiher, M. Goenrich, R. K.
Thauer, J. Harmer, Coordination and Binding Geometry of Methyl-Coenzyme
M in the red1m State of Methyl-Coenzyme M Reductase, J. Bio. Inorg. Chem.
13 2008 1275–1289
129. S. Fux, K. Kiewisch, C. R. Jacob, J. Neugebauer, M. Reiher, Analysis of Electron Density Distributions from Subsystem Density Functional Theory Applied
to Coordination Bonds, Chem. Phys. Lett. 461 2008 353–359
130. C. R. Jacob, S. Luber, M. Reiher, Calculated Raman optical activity signatures
of tryptophan side chains, ChemPhysChem, 9, 2008 2177–2180
131. R. Mastalerz, R. Lindh, M. Reiher, The Douglas–Kroll–Hess Electron Density
at an Atomic Nucleus, Chem. Phys. Lett., 465 2008 157–164
132. K. Kiewisch, J. Neugebauer, M. Reiher, Selective Calculation of High-Intensity
Vibrations in Molecular Resonance Raman Spectra, J. Chem. Phys., 129 2008
204103
133. M. Reiher, A. Wolf, Relativistic Quantum Chemistry: The Fundamental Theory
of Molecular Science, Wiley-VCH, 2009
134. D. Olbert, A. Kalisch, H. Görls, I. Malkin Ondik, M. Reiher, M. Westerhausen,
Syntheses, Crystal Structure and Reactivity of Tin(II)Bis[N-(diphenylphosphanyl)(2-pyridylmethyl)amide], Z. Anorg. Allg. Chem., 635 2009, 462–470
135. S. Luber, I. Malkin Ondı́k, M. Reiher, Electromagnetic fields in relativistic
one-particle equations, Chem. Phys., 356 2009 205–218
136. S. Schenk, M. Reiher, Ligands for Dinitrogen Fixation at Schrock-type Catalysts, Inorg. Chem. 48 2009 1638–1648
137. S. Schenk, B. Kirchner, M. Reiher, A Stable Six-Coordinate Intermediate in
Ammonia–Dinitrogen Exchange at Schrock’s Molybdenum Catalyst, Chem. Eur.
J. 15 2009 5073–5082
138. C. Herrmann, M. Podewitz, M. Reiher, Restrained Optimization of BrokenSymmetry Determinants, Int. J. Quantum Chem. 109 2009 2430–2446
139. S. Luber, J. Neugebauer, M. Reiher Intensity-Tracking for Theoretical Infrared
Spectroscopy of Large Molecules, J. Chem. Phys. 130 2009 064105
140. A. Höhne, L. Yu, L. Mu, M. Reiher, U. Voigtmann, U. Klar, K. Graham, P.
A. Schubiger, A. M. Ametamey, Organofluorosilanes as model compounds for
18
F-labeled silicon-based PET tracers and their hydrolytic stability: Experimental data and theoretical calculations (PET=Positron Emission Tomography),
Chem. Eur. J. 15 2009 3736–3743
12
141. M. Reiher, Milde Stickstofffixierung: Was sagt die Theorie?, Nachr. Chem. 57
2009, 1093–1096
142. S. Krieck, H. Görls, L. Yu, M. Reiher, M. Westerhausen, Stable “Inverse”
Sandwich Complex with Unprecedented Organocalcium(I): Crystal Structures
of [(thf )2 Mg(Br)-C6H2 -2,4,6-Ph3] and [(thf )3 Caµ-C6H3 -1,3,5-Ph3Ca(thf )3 ], J.
Am. Chem. Soc. 131 2009 2977–2985
143. K. H. Marti, M. Reiher, Haptic Quantum Chemistry, J. Comput. Chem. 30
2009, 2010–2020
144. K. Kiewisch, S. Luber, J. Neugebauer, M. Reiher, Intensity Tracking for Vibrational Spectra of Large Molecules, Chimia, 63 2009 270–274
145. C. R. Jacob, M. Reiher, Localizing Normal Modes in Large Molecules, J. Chem.
Phys., 130 2009, 084106 [was selected for: Virt. J. Bio. Physics Research 17,
2009, Issue 5, March 1]
146. M. Reiher, A Theoretical Challenge: Transition-Metal Compounds, Chimia, 63
2009, 140–145
147. F. Aquilante, L. De Vico, N. Ferré, G. Ghigo, P.-Å. Malmqvist, P. Neogrády,
T. Bondo Pedersen, M. Piton̂ák, M. Reiher, B. O. Roos, L. Serrano-Andrés, M.
Urban, V. Veryazov, R. Lindh, Molcas 7: The Next Generation, J. Comput.
Chem., 31 2010, 224–247
148. C. R. Jacob, S. Luber, M. Reiher, Analysis of secondary structure effects on
the IR and Raman spectra of polypeptides in terms of localized vibrations, J.
Phys. Chem. B, 113 2009, 6558-6573
149. M. T. Stiebritz, M. Reiher, Theoretical study of dioxygen induced inhibition
of [FeFe]-hydrogenase, Inorg. Chem., 48 2009, 7127–7140 [Erratum: Inorg.
Chem., 49 2010 8645; Corrigendum: Inorg. Chem., 53 2014 9981]
150. S. Luber, M. Reiher, Intensity-carrying modes in Raman and Raman optical
activity spectroscopy, ChemPhysChem 10 2009, 2049–2057
151. S. Luber, M. Reiher, Calculated Raman Optical Activity Spectra of 1,6-Anhydroβ-D-glucopyranose, J. Phys. Chem. A 113 2009, 8268–8277
152. C. Jacob, S. Luber, M. Reiher, Understanding the signatures of secondarystructure elements in proteins via Raman optical activity spectroscopy Chem.
Eur. J. 15 2009 13491–13508
153. K. H. Marti, M. Reiher, The Density Matrix Renormalization Group Algorithm
in Quantum Chemistry, Z. Phys. Chem. 224 2010 583–599 [appeared also in:
Prog. Phys. Chem. 3 2010 293–309; Ed.: F. M. Dolg, Oldenbourg Verlag,
ISBN: 978-3-486-59827-8]
13
154. S. Luber, J. Neugebauer, M. Reiher, Enhancement and Deenhancement Effects
in Vibrational Resonance Raman Optical Activity, J. Chem. Phys. 132 2010
044113
155. S. Krieck, L. Yu, M. Reiher, M. Westerhausen, Subvalent Organometallic Compounds of the Alkaline Earth Metals in Low Oxidation States, Eur. J. Inorg.
Chem. 2010, 197–216
156. K. H. Marti, M. Reiher, DMRG control using an automated Richardson-type
error protocol, Mol. Phys. 108 2010, 501–512
157. N. Sablon, R. Mastalerz, F. De Proft, P. Geerlings, M. Reiher, Relativistic
Effects on the Fukui Function, Theor. Chem. Acc. 127 2010, 195–202
158. S. Luber, M. Reiher, Theoretical Raman optical activity study of the β domain
of rat metallothionein, J. Phys. Chem. B 114, 2010, 1057-1063
159. S. Luber, M. Reiher, Prediction of Raman Optical Activity Spectra of Chiral
3-Acetylcamphorato-Cobalt Complexes, ChemPhysChem 11, 2010, 1876–1887
160. A. Malassa, C. Agthe, H. Görls, M. Podewitz, L. Yu, C. Herrmann, M. Reiher, M. Westerhausen, Synthesis, Structure and Magnetic Properties of NTrialkylsilyl-8-amidoquinoline Complexes of Chromium, Manganese, Iron, and
Cobalt as well as of Wheel-like Hexa-Nuclear Iron(II) and Manganese(II) Bis(8amidoquinoline), Eur. J. Inorg. Chem. 2010 1777–1790
161. M. T. Stiebritz, M. Reiher, A Unifying Structural and Electronic Concept for
Hmd and [FeFe] Hydrogenase Active Sites, Inorg. Chem. 49 2010, 5818–5823
162. R. Mastalerz, P.-O. Widmark, B.-O. Roos, R. Lindh, M. Reiher, Basis Set
Representation of the Electron Density at an Atomic Nucleus, J. Chem. Phys.
133 2010 144111
163. S. Fux, C. R. Jacob, J. Neugebauer, L. Visscher, M. Reiher, Accurate frozendensity embedding potentials as a first step towards a subsystem description
of covalent bonds, J. Chem. Phys. 132 2010, 164101 [selected for the May 1,
2010 issue of Virt. J. Biol. Phys. Res. www.vjbio.org]
164. V. Liegeois, C. R. Jacob, B. Champagne, M. Reiher Analysis of vibrational
Raman optical activity signatures of the (TG)N and (GG)N conformations of
isotactic polypropylene chains in terms of localized modes, J. Phys. Chem. A,
114 2010 7198–7212
165. M. Podewitz, M. T. Stiebritz, M. Reiher, An enquiry into theoretical bioinorganic chemistry: How heuristic is the character of present-day quantum chemical
methods?, Faraday Discus. 148 2011 119-135
14
166. M. Reiher, Faraday Discussion Contributions on ‘Spectroscopy, Theory and
Mechanism in Bioinorganic Chemistry’, Faraday Disc. 148 2011, 207–214,
227–228, 314
167. M. Podewitz, M. Reiher, Spin Interactions in Cluster Chemistry, Adv. Inorg.
Chem. 62 2010 177–230
168. M. Podewitz, J. D. van Beek, M. Wörle, T. Ott, D. Stein, H. Rüegger, B. H.
Meier, M. Reiher, H. Grützmacher, Ion dynamics in confined spaces: sodium
ion mobility in icosahedral container molecules, Angew. Chem. Int. Ed. 49
2010 7465–7469 [Angew. Chem. 122 2010, 7627–7631]
169. T. Weymuth, C. R. Jacob, M. Reiher, A local-mode model for understanding
the dependence of the extended amide III vibrations on protein secondary structure, J. Phys. Chem. B 114 2010, 10649–10660
170. K. H. Marti, B. Bauer, M. Reiher, M. Troyer, F. Verstraete, Complete-Graph
Tensor Network States: A New Fermionic Wave Function Ansatz for Molecules, New J. Phys. 12 2010, 103008 (arXiv:1004.5303v1 [physics.chem-ph])
171. T. M. A. Al-Shboul, V. K. Palfi, L. Yu, R. Kretschmer, K. Wimmer, R. Fischer,
H. Görls, M. Reiher, M. Westerhausen, Catalytic Synthesis of Vinylphosphanes
via Calcium-Mediated Intermolecular Hydrophosphanylation of Alkynes and
Butadiynes, J. Organomet. Chem. 696 2010 216–227
172. G. Barcza, Ö. Legeza, K. H. Marti and M. Reiher, Quantum-information analysis of electronic states of different molecular structures, Phys. Rev. A 83
2011, 012508 (arXiv:1008.4607 [quant-ph])
173. K. H. Marti, M. Reiher, New Electron Correlation Theories for Transition
Metal Chemistry, Phys. Chem. Chem. Phys. 13 2011 6750–6759
174. M. T. Stiebritz, A. R. Finkelmann, M. Reiher, Oxygen Coordination to the
Active Site of Hmd in Relation to [FeFe] Hydrogenase, Eur. J. Inorg. Chem.
2011 1163–1171
175. T. Weymuth, C. R. Jacob, M. Reiher, Identifying protein β-turns with vibrational Raman optical activity, ChemPhysChem, 12 2011, 1165–1175
176. L. Yu, C. Greco, M. Bruschi, U. Ryde, L. De Gioia, M. Reiher, Targeting
Intermediates of [FeFe]-Hydrogenase by CO and CN Vibrational Signatures,
Inorg. Chem. 50 2011 3888–3900
177. E. Mátyus, J. Hutter, U. Müller-Herold, M. Reiher, On the emergence of molecular structure, Phys. Rev. A 83 2011 052512
15
178. S. Knecht, S. Fux, R. van Meer, L. Visscher, M. Reiher, T. Saue, Mössbauer
spectroscopy for heavy elements: a relativistic benchmark study of mercury,
Theor. Chem. Acc. 129 2011 631–650
179. M. Podewitz, T. Weymuth, M. Reiher, Density Functional Theory for Transition Metal Chemistry: The Case of a Water Splitting Ruthenium Cluster,
In: Modeling of Molecular Properties, Ed. P. Comba, Wiley-VCH, Weinheim,
2011, 139–163
180. K. Boguslawski, K. H. Marti, M. Reiher, Construction of CASCI-type wave
functions for very large active spaces, J. Chem. Phys. 134 2011 224101 [arXiv:
1101.0528]
181. N. S. Bieler, M. P. Haag, C. R. Jacob, M. Reiher, Analysis of the Cartesian
Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides,
J. Chem. Theory Comput. 7 2011 1867–1881
182. R. Mastalerz, M. Reiher, Relativistic Electronic Structure Theory for Molecular
Spectroscopy, in: Handbook of High-Resolution Spectroscopy, F. Merkt, M.
Quack (Eds.), Wiley, Chichester, 2011, pp. 405 (ISBN: 978-0-470-06653-9)
183. K. Boguslawski, C. R. Jacob, M. Reiher, Can DFT accurately predict spin densities? Analysis of discrepancies in iron nitrosyl complexes, J. Chem. Theory
Comput. 7 2011 2740–2752
184. S. Fux, C. R. Jacob, J. Neugebauer, L. Visscher, M. Reiher, Response to ”Comment on ’Accurate frozen-density embedding potentials as a first step towards
a subsystem description of covalent bonds’ ”, J. Chem. Phys. 135 2011 027102
185. E. Mátyus, J. Hutter, U. Müller-Herold, M. Reiher, Extracting elements of
molecular structure from the all-particle wave function, J. Chem. Phys. 135
2011 204302
186. M. P. Haag, K. H. Marti, M. Reiher, Generation of Potential Energy Surfaces
in High Dimensions and their Haptic Exploration, ChemPhysChem 12 2011,
3204-3213
187. V. S. Batista, S. Grimme, M. Reiher, Recent Progress in Theoretical and Computational Chemistry, ChemPhysChem 12 2011, 3043-3044 [Editorial for a
special issue]
188. M. K. Bruska, M. T. Stiebritz, M. Reiher, Regioselectivity of H-Cluster Oxidation, J. Am. Chem. Soc. 133 2011, 20588-20603
189. M. Reiher Relativistic Douglas–Kroll–Hess Theory, Wiley Interdisciplinary Reviews: Computational Molecular Science 2 2012, 139–149
16
190. D. Peng, M. Reiher, Exact Decoupling of the Relativistic Fock Operator, Theor.
Chem. Acc. 131 2012, 1081
191. M. T. Stiebritz, M. Reiher, Hydrogenases and Oxygen, Chem. Sci. 3 2012
1739–1751
192. B. Kirchner, M. Reiher, Theoretical Methods for Supramolecular Chemistry,
in: Analytical Methods in Supramolecular Chemistry, C. A. Schalley (Ed.),
Wiley-VCH, 2nd edition, ISBN 978-3-527-32982-3, 2012, pp. 743–793
193. S. Fux, M. Reiher, Electron Density in Quantum Theory, Struct. Bonding 147
2012, 99–142
194. R. Prins, V. K. Palfi, M. Reiher, Hydrogen Spillover to Nonreducible Supports,
J. Phys. Chem. C 116 2012, 14274–14283
195. R. Mastalerz, O. Zehnder, M. Reiher, F. Merkt, Spin–orbit coupling and po+
tential energy functions of Ar+
2 and Kr2 by high-resolution photoelectron spectroscopy and ab initio quantum chemistry, J. Chem. Theory Comput. 8 2012,
3671–3685.
196. K. Boguslawski, K. H. Marti, Ö. Legeza, M. Reiher, Accurate ab initio spin
densities, J. Chem. Theory Comput. 8 2012, 1970–1982 [arXiv: 1203.3888]
197. B. Simmen, T. Weymuth, M. Reiher, How many Chiral Centers can Raman
Optical Activity Spectroscopy Distinguish in a Molecule, J. Phys. Chem. A 116
2012, 5410–5419
198. T. Weymuth, M. Haag, K. Kiewisch, S. Luber, S. Schenk, C. R. Jacob, C.
Herrmann, J. Neugebauer, M. Reiher, MoViPac: Vibrational Spectroscopy
with a Robust Meta-Program for Massively Parallel Standard and Inverse Calculations, J. Comput. Chem. 33 2012, 2186–2198
199. D. Peng, M. Reiher, Local Relativistic Exact Decoupling, J. Chem. Phys. 136
2012 244108 [arXiv: 1204.2770]
200. E. Mátyus, M. Reiher, Molecular structure calculations: A unified quantum
mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation, J. Chem. Phys. 137 2012
024104
201. C. R. Jacob, M. Reiher, Spin in Density-Functional Theory, Int. J. Quantum
Chem. 112 2012 3661–3684 [arXiv: 1206.2234]
202. J. Autschbach, D. Peng, M. Reiher, Two-component relativistic calculations of
electric-field gradients using exact decoupling methods: Spin-orbit and picturechange effects, J. Chem. Theory Comput. 8 2012 4239–4248
17
203. K. Boguslawski, P. Tecmer, Ö. Legeza, M. Reiher, Entanglement Measures
for Single- and Multi-Reference Correlation Effects, J. Phys. Chem. Letters 3
2012 3129–3135 [arXiv: 1208.6586]
204. T. Weymuth, M. Reiher, Toward an Inverse Approach for the Design of SmallMolecule Fixating Catalysts, MRS Proceedings 1524 2013, mrsf12-1524-rr0601 (doi:10.1557/opl.2012.1764; peer-reviewed contribution to the 2012 MRS
Fall Meeting)
205. M. P. Haag, M. Reiher, Real-time Quantum Chemistry, Int. J. Quantum Chem.,
113 2013 8–20 [arXiv: 1208.3717]
206. J. Langer, V. K. Palfi, H. Görls, M. Reiher, M. Westerhausen, Formation of
a Ph2 PCH(BH3 )P(BH3 )Ph2 ligand via formal 1,2-borane migration, Chem.
Commun. 49 2013 1121–1123
207. K. Boguslawski, C. R. Jacob, M. Reiher, Optimized Unrestricted Kohn–Sham
Potentials from Ab Initio Spin Densities, J. Chem. Phys. 138 2013 044111
[arXiv: 1211.4903]
208. M. Rabie, D. A. Dahl, S. M. A. Donald, M. Reiher, C. M. Franck, Predictors
for Gases of High Electric Strength, IEEE Transactions on Dielectrics and
Electrical Insulation 20 2013 856–863
209. B. Simmen, E. Matyus, M. Reiher, Elimination of the Translational Kinetic
Energy Contamination in pre-Born–Oppenheimer Calculations, Mol. Phys. 111
2013 2086–2092 [arXiv: 1212.3700]
210. A. R. Finkelmann, M. T. Stiebritz, M. Reiher, Kinetic Modeling of Hydrogen
Conversion at [Fe] Hydrogenase Active-Site Models, J. Phys. Chem. B 117
2013 4806–4817
211. J. Langer, V. K. Palfi, B. Schowtka, H. Görls, M. Reiher, Silyl group migration
in a P-silylated phosphonium ylide derived from dppm — a combined experimental and theoretical study, Inorg. Chem. Commun. 32 2013 28–31
212. M. K. Bruska, M. T. Stiebritz, M. Reiher, Analysis of differences in oxygen
sensitivity of Fe-S clusters, Dalton Trans. 42 2013 8729–8735
213. D. Seebach, X. Sun, M.-O. Ebert, W. B. Schweizer, N. Purkayastha, A. K.
Beck, J. Duschmalé, H. Wennemers, T. Mukaiyama, M. Benohoud, Y. Hayashi, M. Reiher, Stoichiometric Reactions of Enamines Derived from Diphenylprolinol Silyl Ethers with Nitro Olefins and Lessons for the Corresponding
Organocatalytic Conversions — a Survey, Helv. Chim. Acta 96, 2013 799–852
214. E. Ramos-Cordoba, P. Salvador, M. Reiher, Local spin analysis and chemical
bonding, Chem. Eur. J. 19 2013 15267–15275
18
215. K. Boguslawski, P. Tecmer, G. Barcza, Ö. Legeza, M. Reiher, Orbital entanglement in bond-formation processes, J. Chem. Theory Comput. 9 2013 2959–
2973 [arXiv: 1303.7207]
216. D. Peng, N. Middendorf, F. Weigend, M. Reiher An efficient implementation
of two-component relativistic exact-decoupling methods for large molecules, J.
Chem. Phys. 138 2013 184105 [arXiv: 1303.4446]
217. M. Bergeler, M. T. Stiebritz, M. Reiher, Structure-property relationships of
Fe4 S4 clusters, ChemPlusChem 78 2013 1082–1098
218. A. R. Finkelmann, M. T. Stiebritz, M. Reiher, Electric-Field Effects on the
[FeFe]-Hydrogenase Active Site, ChemComm 49 2013 8099–8101
219. T. Weymuth, M. Reiher, Characteristic Raman Optical Activity Signatures of
Protein β-Sheets, J. Phys. Chem. B 117 2013 11943–11953
220. M. Klopfleisch, R. A. Seidel, H. Görls, H. Richter, R. Beckert, W. Imhof,
M. Reiher, G. Pohnert, M. Westerhausen, Total Synthesis and Detection of
the Bilirubin Oxidation Product (Z)-2-(3-Ethenyl-4-methyl-5-oxo-1,5-dihydro2H-pyrrol-2-ylidene)ethanamide (Z-BOX A), Org. Lett. 15 2013 4608–4611
221. L. O. Dialer, S. V. Selivanova, C. J. Müller, A. Müller, T. Stellfeld, K. Graham,
L. M. Dinkelborg, S. D. Krämer, R. Schibli, M. Reiher, S. M. Ametamey,
Studies towards the development of new silicon-containing building blocks for
the direct 18 F-labeling of peptides, J. Med. Chem. 56 2013 7552–7563
222. J. Gubler, A. R. Finkelmann, M. Reiher, Theoretical 57 Fe Mössbauer Spectroscopy for Structure Elucidation of [Fe] Hydrogenase Active Site Intermediates,
Inorg. Chem. 52 2013 14205–14215
223. A. R. Finkelmann, M. T. Stiebritz, M. Reiher, Inaccessibility of the µ-hydride
species in [FeFe] hydrogenases, Chem. Sci. 5 2014 215–221
224. P. Tecmer, K. Boguslawski, Ö. Legeza, M. Reiher, Unravelling the Quantum
Entanglement Effect of Noble Gas Coordination on the Spin Ground State of
CUO, Phys. Chem. Chem. Phys. 16 2014 719–727 [arXiv: 1308.2019]
225. S. Knecht, Ö. Legeza, M. Reiher, Four-Component Density Matrix Renormalization Group, J. Chem. Phys. 140 2014 041101 [arXiv: 1312.0970]
226. M. P. Haag, M. Reiher, Studying Chemical Reactivity in a Virtual Environment, Faraday Discuss. 169 2014, 89–118
227. K. Boguslawski, M. Reiher, Chemical Bonding in Open-Shell Transition Metal
Complexes, In: Chemical Bonding Across the Periodic Table (Vol. 2 of ’The
Chemical Bond’); Eds.: G. Frenking, S. Shaik, Wiley-VCH, 2014, pp. 219–252
[ISBN: 978-3-527-33315-8]
19
228. B. Simmen, M. Reiher, Relativistic Quantum Theory of Many-Electron Systems, In: Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View, series: Mathematical Physics Studies, Eds.: V.
Bach and L. Delle Site, Springer, Dordrecht, 2014, pp. 3–29 [ISBN: 978-3-31906379-9]
229. T. Weymuth, M. Reiher, Inverse Quantum Chemistry: Concepts and Strategies
for Rational Compound Design, Int. J. Quantum Chem. 114 2014 823–837
[arXiv: 1401.1512]
230. T. Weymuth, M. Reiher, Gradient-Driven Molecule Construction: An Inverse
Approach Applied to the Design of Small-Molecule Fixating Catalysts, Int. J.
Quantum Chem. 114 2014 838–850 [arXiv: 1401.1491]
231. M. Mottet, P. Tecmer, K. Boguslawski, Ö. Legeza, M. Reiher, Quantum Entanglement in Carbon-Carbon, Carbon-Phosphorus and Silicon-Silicon Bonds, Phys.
Chem. Chem. Phys. 16 2014, 8872-8880 [arXiv: 1401.5437]
232. S. F. Keller, M. Reiher, Determining Factors for the Accuracy of DMRG in
Chemistry, Chimia 68 2014 200–203 [arXiv: 1401.5497]
233. M. Kory, M. Bergeler, M. Reiher, A. D. Schlüter, Facile synthesis and theoretical conformation analysis of a triazine-based, double decker rotor molecule
with three anthracene blades, Chem. Eur. J. 20 2014, 6934–6938
234. M. Reiher, A. Wolf, Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science, 2nd revised and extended edition, Wiley-VCH, Weinheim, ISBN: 9783527334155, 2014
235. T. Weymuth, E. P. A. Couzijn, P. Chen, M. Reiher, New Benchmark Set of
Transition-Metal Coordination Reactions for the Assessment of Density Functionals, J. Chem. Theory Comput. 10 2014 3092–3103 [arXiv: 1403.5758]
236. A. R. Finkelmann, M. T. Stiebritz, M. Reiher, Activation barriers of oxygen
transformation at the active site of [FeFe] hydrogenases, Inorg. Chem. 53 2014
11890–11902
237. M. P. Haag, A. C. Vaucher, M. Bosson, S. Redon, M. Reiher, Interactive Chemical Reactivity Exploration, ChemPhysChem, 15 2014, 3301–3319 [arXiv:
1405.4036]
238. A. R. Finkelmann, H. M. Senn, M. Reiher, Hydrogen-Activation Mechanism
of [Fe] Hydrogenase Revealed by Multi-Scale Modeling, Chem. Sci. 5 2014,
4474–4482 [arXiv: 1406.0166]
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239. B. Simmen, E. Matyus, M. Reiher, Electric Transition Dipole Moment in preBorn-Oppenheimer Molecular Structure Theory, J. Chem. Phys. 141 2014,
154105 [arXiv: 1406.3785]
240. D. Seebach, T. Yoshinari, A. Beck, M.-O. Ebert, A. Eschenmoser, J. Vilarrasa, J. Bures, C. Isart, A. M. Casta, A. Castro-Alvares, M. Reiher, How
small amounts of impurities are sufficient to catalyze the interconversion of
carbonyl compounds and iminium ions, or is there a metathesis through 1,3oxazetidinium ions? Experiment, speculations and theory, Helv. Chim. Acta
97 2014, 1177–1203
241. C. Corminboeuf, M. Reiher, Editorial: Computational Chemistry in Switzerland, Chimia, 68, 2014, 589
242. M. Reiher, Faraday Discussion Contributions on ’Molecular Simulations and
Visualization’, Faraday Disc. 169 2014, 143–166, 245–264, 379–401, 501–519
243. T. Weymuth, M. Reiher, Systematic Dependence of Transition-Metal Coordination Energies on Density-Functional Parametrizations, Int. J. Quantum
Chem. 115 2015 90–98
244. T. Dresselhaus, J. Neugebauer, S. Knecht, S. Keller, Y. Ma, M. Reiher, SelfConsistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment, J. Chem. Phys. 142 2015 044111
[arXiv: 1409.1953; Erratum: J. Chem. Phys. 142 2015 189901]
245. L. Freitag, S. Knecht, Sebastian F. Keller, M. G. Delcey, F. Aquilante, T.
Bondo Pedersen, R. Lindh, M. Reiher, L. González, Orbital entanglement and
CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex, Phys.
Chem. Chem. Phys. 17 2015 14383–14392
246. M. Bergeler, C. Herrmann, M. Reiher, Mode-Tracking Based Stationary Point
Optimization, J. Comput. Chem., 36 2015 1429–1438 [arXiv: 1412.7872]
247. Z. Li, X. Chen, M. Bergeler, M. Reiher, C.-Y. Su, H. Grützmacher, A Stable
Phosphanyl Phosphaketene and Its Reactivity, Dalton Trans. 44 2015 6431–
6438
248. S. Keller, K. Boguslawski, T. Janowski, M. Reiher, P. Pulay, Selection of Active Spaces for Multiconfigurational Wavefunctions, J. Chem. Phys. 142 2015
244104
249. M. Reiher, Sequential decoupling of negative-energy states in Douglas–Kroll–
Hess theory, 2015, In: Handbook of Relativistic Quantum Chemistry, in press
[arXiv: 1501.05764]
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250. E. D. Hedegård, S. Knecht, J. S. Kielberg, H. J. Aa. Jensen, M. Reiher, Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation, J. Chem. Phys. 142 2015, 224108 [arXiv:
1502.06157]
251. M. Reiher, Special Issue on Quantum Information in Chemistry, Int. J. Quantum Chem. 115 2015 1273
252. A. Vandemeulebroucke, C. Aldag, M. Stiebritz, M. Reiher, D. Hilvert, Kinetic
Consequences of Introducing a Proximal Selenocysteine Ligand into Cytochrome P450cam, Biochemistry 54 2015 6692–6703
253. M. Leibold, S. Kisslinger, F. W. Heinemann, F. Hampel, Y. Ichiyanagi, M.
Klein, P. Homenya, F. Renz, H. Toftlund, G. Brehm, S. Schneider, M. Reiher,
S. Schindler, Effect of chelate ring size in iron(II) thiocyanate complexes with
tripodal tetradentate tripyridyl-alkylamine ligands on spin crossover properties,
Z. Anorg. Allg. Chem. 642 2016, 85–94
254. F. Aquilante, J. Autschbach, R. Carlson, L. Chibotaru, M. Delcey, L. De Vico,
I. Fernández Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. Hoyer, G. Li Manni, H. Lischka, D. Ma, P.-ÅMalmqvist, T. Müller,
A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M.
Reiher, I. Rivalta, I. Schapiro, J. Segarra-Mart, M. Stenrup, D. Truhlar, L.
Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. Vysotskiy, O. Weingart,
F. Zapata, R. Lindh, MOLCAS 8: New Capabilities for Multiconfigurational
Quantum Chemical Calculations across the Periodic Table, J. Comput. Chem.
37 2016, 506–541
255. M. K. Bruska, M. T. Stiebritz, M. Reiher, Binding of Reactive Oxygen Species
at Fe-S Cubane Clusters, Chem. Eur. J. 21 2015, 19081–19089
256. B. Simmen, E. Matyus, M. Reiher, Relativistic Kinetic-Balance Condition for
Explicitly Correlated Basis Functions, J. Phys. B 48 2015, 245004 [arXiv:
1507.08556]
257. M. Bergeler, G. N. Simm, J. Proppe, M. Reiher, Heuristics-Guided Exploration of Reaction Mechanisms, J. Chem. Theory Comput. 11 2015, 5712-5722
[arXiv: 1509.03120]
258. S. Keller, M. Dolfi, M. Troyer, M. Reiher, An Efficient Matrix Product Operator
Representation of the Quantum-Chemical Hamiltonian, J. Chem. Phys. 143
2015, 244118 [arXiv: 1510.02026]
259. T. L. Gianetti, S. P. Annen, G. Santiso-Quinones, M. Reiher, M. Driess, H.
Grützmacher, Nitrous oxide as an environmentally friendly hydrogen acceptor
for the dehydrogenative coupling of alcohols, Angew. Chem. 128 2016 1886–
1890 [Angew. Chem. Int. Ed. 55 2016 1854–1858]
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260. A. C. Vaucher, M. P. Haag, M. Reiher, Real-time feedback from iterative electronic structure calculations, J. Comput. Chem. 37 2016, 805–812 [arXiv:
1510.06384]
261. A. H. Mühlbach, A. C. Vaucher, M. Reiher, Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies, J. Chem. Theory
Comput. 12 2016, 1228–1235 [arXiv: 1512.02111]
262. S. Knecht, E. D. Hedegård, S. Keller, A. Kovyrshin, Y. Ma, A. Muolo, C. J.
Stein, M. Reiher, New Approaches for ab initio Calculations of Molecules with
Strong Electron Correlation, Chimia 70 2016, 244–251 [arXiv: 1512.09267]
263. S. Keller, M. Reiher, Spin-adapted Matrix Product States and Operators, J.
Chem. Phys. 144 2016, 134101 [arXiv: 1602.01145]
264. C. J. Stein, M. Reiher, Automated Selection of Active Orbital Spaces, J. Chem.
Theor. Comput. 12 2016, 1760–1771 [arXiv: 1602.03835]
265. G. N. Simm, M. Reiher, Systematic Error Estimation for Chemical Reaction
Energies, J. Chem. Theor. Comput. 2016, submitted [arXiv: 1602.03835]
266. A. C. Vaucher, M. Reiher, Molecular propensity as a driver for explorative reactivity studies, J. Chem. Theory Comput. 2016, submitted [arXiv: 1604.06748]
Books
1. M. Reiher (Ed.), Molecular Simulations for Biological Systems, Top. Curr.
Chem., Vol. 268, Springer-Verlag: Heidelberg, Berlin, ISBN 978-3-540-38082-5
(DOI 10.1007/978-3-540-38085-6), 2007
2. M. Reiher, A. Wolf, Relativistic Quantum Chemistry: The Fundamental Theory
of Molecular Science, Wiley-VCH, Weinheim, ISBN-10: 3-527-31292-7, 2009
3. M. Reiher, A. Wolf, Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science, 2nd revised and extended edition, Wiley-VCH, Weinheim, ISBN: 9783527334155, 2015
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