Survey
* Your assessment is very important for improving the workof artificial intelligence, which forms the content of this project
* Your assessment is very important for improving the workof artificial intelligence, which forms the content of this project
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 3 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 8 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] 20 239. 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] 21 250. 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] 22 260. 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 23