Publications

List of Publications (as of 11/2024)

Books and Book Chapters

• S–H Bond Activation in Hydrogen Sulfide by NHC-Stabilized Silyliumylidene Ions
  A. Porzelt, J. I. Schweizer, R. Baierl, P. J. Altmann, M. C. Holthausen, S. Inoue in Coordination Chemistry of Silicon, S. Inoue (Ed.), MDPI, Basel (2019)
   
• Transition Metals: Theory (Energies and Potential Energy Surfaces)
  M. C. Holthausen in The Encyclopedia of Mass Spectrometry, Volume 1: Theory and Ion Chemistry, P. B. Armentrout (Ed.), Elsevier Science, Amsterdam (2003)
   
• A Chemist’s Guide to Density Functional Theory
  W. Koch and M. C. Holthausen, Wiley-VCH, Weinheim (2000, 2^nd Edition 2001).
  Selected Book Reviews: (1) Angew. Chem. Int. Ed.; (2) J. Am. Chem. Soc.; (3) Appl. Organomet. Chem.
   
• Ethylene Polymerization by Zirconocene Catalysis
  P. K. Das, D. W. Dockter, D. R. Fahey, D. E. Lauffer, G. D. Hawkins, J. Li, T. Zhu, C. J. Cramer, D. G. Truhlar, S. Dapprich, R. D. J. Froese, M. C. Holthausen, Z. Liu, K. Mogi, S. Vyboishchikov, D. G. Musaev, K. Morokuma, Transition State Modeling for Catalysis, Chap. 17, D. G. Truhlar and K. Morokuma (Eds.), Am. Chem. Soc., Washington (1998)
   

Journals

• Structural Snapshots, Trajectory and Thermodynamics of the Reversible µ-1,2-Peroxo/µ-1,1-Hydroperoxo Dicopper(II) Interconversion
  C.-J. Spyra, D. Hiller, K. A. Eisenlohr, S. Dechert, S. Demeshko, D. Bhattacharya, J. Lücken, M. C. Holthausen, F. Meyer
  Angew. Chem. Int. Ed. e202416022 (2024); Highlighted as “Very Important Paper”
   
• Expanding the Clip-and-Cleave Concept: Approaching Enantioselective C–H Hydroxylations by Copper Imine Complexes Using O₂ and H₂O₂ as Oxidants
  A. Petrillo, K. F. Kirchgeßner-Prado, D. Hiller, K. A. Eisenlohr, G. Rubin, C. Würtele, R. Goldberg, D. Schatz, M. C. Holthausen, I. Garcia-Bosch, S. Schindler
  J. Am. Chem. Soc. 146, 25689–25700 (2024)
   
• A Strongly Ambiphilic Ferrocene-Based Cyclic (Alkyl)(amino)carbene – Specific Decomposition to an Enamine by a 1,2-Phenyl Shift
  J. Volk, M. Heinz, R. Guthardt, S. Yadav, C. Bruhn, M. C. Holthausen, U. Siemeling
  Chem. Eur. J. e202403028 (2024)
   
• C═C Dissociative Imination of Styrenes by a Photogenerated Metallonitrene
  T. Schmidt-Räntsch, H. Verplancke, A. Kehl, J. Sun, M. Bennati, M. C. Holthausen, S. Schneider
  JACS Au 4, 3421–3426 (2024)
   
• Triplet carbenes with transition-metal substituents
  Z.-J. Lv, K. A. Eisenlohr, R. Naumann, T. Reuter, H. Verplancke, S. Demeshko, R. Herbst-Irmer, K. Heinze, M. C. Holthausen, S. Schneider
  Nat. Chem. 16, 1788–1793 (2024); Highlighted in Nat. Chem. 16, 1741–1742 (2024)
   
• Trapping of a Terminal Intermediate in the Boron-Mediated Dinitrogen Reduction: Mono-, Tri-, and Tetrafunctionalized Hydrazines in Two Steps from N₂
  M. Rang, M. Heinz, A. Halkić, M. Weber, R. D. Dewhurst, A. Rempel, M. Härterich, M. C. Holthausen, H. Braunschweig
  J. Am. Chem. Soc. 146, 11048–11053 (2024)
   
• C–H Bond Activation by Iridium(III) and Iridium(IV) Oxo Complexes
  M. A. Tepaske, A. Fitterer, H. Verplancke, D. Delony, M. C. Neben, B. de Bruin, M. C. Holthausen, S. Schneider
  Angew. Chem. Int. Ed. 63, e2002316729 (2024)
   
• Experimental and Computational Study of a Confirmed Borylene-to-Diborene Dimerization
  M. Heinz, M. Arrowsmith, J. I. Schweizer, I. Krummenacher, M. C. Holthausen, H. Braunschweig
  J. Am. Chem. Soc. 145, 22685-22696 (2023)
   
• A Journey from Benzoborirene to Benzoborole-Supported 1,2-Diimine and Antiaromatic Borolediide
  X. Liu, M. Heinz, J. Wang, L. Tan, M. C. Holthausen, Q. Ye
  Angew. Chem. Int Ed. 62, e202312608 (2023)
   
• Ferrocene-Based N-Heterocyclic Plumbylenes [Fe{(η⁵-C₅H₄)NSiMe₂R}₂Pb:]: Influence of the Steric Demand of the N-Substituents on Their Dimerization via C−H Activation with Pb^II
  R. Guthardt, H. L. Jacob, D. Herle, M. Leibold, C. Bruhn, M. Heinz, M. C. Holthausen, U. Siemeling
  Chem. Asian J. 18, e202300266 (2023)
   
• Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen-Atom Transfer from Platinum(II) and Palladium(II) Metallonitrenes
  H. Verplancke, M. Diefenbach, J. N. Lienert, M. Ugandi, M.-P- Kitsaras, M. Roemelt, S. Stopkowicz, M. C. Holthausen
  Isr. J. Chem. 63, e202300060 (2023)
   
• Achieving Control over the Reduction/Coupling Dichotomy of N2 by Boron Metallomimetics
  A. Gärtner, U. S. Karaca, M. Rang, M. Heinz, P. D. Engel, I. Krummenacher, M. Arrowsmith, A. Hermann, A. Matler, A. Rempel, R. Witte, H. Braunschweig, M. C. Holthausen, M.-A.Légaré
  J. Am. Chem. Soc. 145, 8231–8241 (2023)
   
• Siemens Reloaded: Chloride-Assisted Selective Hydrodechlorination of SiCl₄ to HSiCl₃
  A. G. Sturm, U. S. Karaca, M. Heinz, T. Felder, K. M. Lewis, N. Auner, M. C. Holthausen
  ChemSusChem 16, e202201953 (2022)
   
• Stabilizing Doubly Deprotonated Diazomethane: Isolable Complexes with CN₂^2– and CN₂^– Radical Ligands
  Z.-J. Lv, P. D. Engel, L. Alig, S. Maji, M. C. Holthausen, S. Schneider
  J. Am. Chem. Soc. 144, 21872–21877 (2022)
   
• A crystalline cyclic (alkyl)(amino)carbene with a 1,1′-ferrocenylene backbone
  J. Volk, M. Heinz, M. Leibold, C. Bruhn, T. Bens, B. Sarkar, M. C. Holthausen, U. Siemeling
  Chem. Commun. 58, 10396–10399 (2022)
   
• Müller−Rochow Reloaded: Single-Step Synthesis of Bifunctional Monosilanes
  A. G. Sturm, T. Santowski, T. Felder, K. M. Lewis, M. C. Holthausen, N. Auner
  Organometallics 41, 1960–1967 (2022); Highlighted as “Editors Choice”
   
• Nitrogen Atom Transfer Catalysis by Metallonitrene C–H Insertion: Photocatalytic Amidation of Aldehydes
  T. Schmidt-Räntsch, H. Verplancke, J. N. Lienert, S. Demeschko, M. Otte, G. P. Van Trieste III, K. A. Reid, J. H. Reibenspies, D. C. Powers, M. C. Holthausen, S. Schneider
  Angew. Chem. Int. Ed. 61, e202115626 (2022); Highlighted as “Very Important Paper”
   
• Rhenium-Mediated Conversion of Dinitrogen and Nitric Oxide to Nitrous Oxide
  L. Alig, K. A. Eisenlohr, Y. Zelenkova, S. Rosendahl, R. Herbst-Irmer, S. Demeshko, M. C. Holthausen, S. Schneider
  Angew. Chem. Int. Ed. 61, e202113340 (2022); Highlighted as “Hot Paper”,
  Highlighted in Nachr. Chem. 71, 57–66 (2023)
   
• Probing the Boundaries between Lewis-Basic and Redox Behavior of a Parent Borylene
  M. Arrowsmith, S. Endres, M. Heinz, V. Nestler, M. C. Holthausen, H. Braunschweig
  Chem. Eur. J. 27, 17660–17668 (2021)
   
• Reactivity of an N-heterocyclic silylene with a 1,1’-ferrocenediyl backbone towards carbonyl compounds, including carbon suboxide
  N. Weyer, M. Heinz, C. Bruhn, M. C. Holthausen, U. Siemeling
  Chem. Commun. 57, 9378–9381 (2021); Highlighted as “HOT Article”
   
• Stabilizing P≡P: P₂^2–,P₂^–, and P₂⁰ as bridging ligands
  J. Sun, H. Verplancke, J. I. Schweizer, M. Diefenbach, C. Würtele, M. Otte, I. Tkach, C. Herwig, C. Limberg, S. Demeshko, M. C. Holthausen, S. Schneider
  Chem 7, 1952–1962 (2021)
   press release; Highlighted in Chem 7, 1698–1700 (2021), Nachr. Chem. 70, 56 (2022)
   
• Selective Route to Stable Silicon–Boron Radicals and Their Corresponding Cations
  M. Nazish, C. M. Legendre, S. K. Sarkar, J. Lücken, D. J. Goffitzer, M. Diefenbach, B. Schwederski, R. Herbst-Irmer, D. Stalke, M. C. Holthausen, W. Kaim, H. W. Roesky
  Inorg. Chem. 60, 10100–10104 (2021)
   
• 1-Aza-2,4-disilabicyclo[1.1.0]butanes with Superelongated C–N σ-Bonds
  J. Li, D. J. Goffitzer, M. Xiang, Y. Chen, W. Jiang, M. Diefenbach, H. Zhu, M. C. Holthausen, H. W. Roesky
  J. Am. Chem. Soc. 143, 8244–8248 (2021)
   
• Imino(silyl)disilenes: application in versatile bond activation, reversible oxidation and thermal isomerization
  R. Holzner, A. Porzelt, U. S. Karaca, F. Kiefer, P. Frisch, D. Wendel, M. C. Holthausen, S. Inoue
  Dalton Trans. 50, 8785–9793 (2021)
   
• A Stable N-Heterocyclic Silylene with a 1,1′-Ferrocenediyl Backbone
  N. Weyer, M. Heinz, J. I. Schweizer, C. Bruhn, M. C. Holthausen, U. Siemeling
  Angew. Chem. Int. Ed. 60, 2624 (2021)
   
• Coligand Role in the NHC Nickel Catalyzed C–F Bond Activation: Investigations on the Insertion of bis(NHC) Nickel into the C–F Bond of Hexafluorobenzene
  M. W. Kuntze-Fechner, H. Verplancke, L. Tendera, M. Diefenbach, I. Krummenacher, H. Braunschweig, T. B. Marder, M. C. Holthausen, U. Radius
  Chem. Sci. 11, 11009 (2020); Highlighted as “HOT Article”
   
• A platinum(II) metallonitrene with a triplet ground state
  J. Sun, J. Abbenseth, H. Verplancke, M. Diefenbach, B. de Bruin, D. Hunger, C. Würtele, J. van Slageren, M. C. Holthausen, S. Schneider
  Nat. Chem. 12, 1054 (2020)
  press release (english version); Highlight: Nachr. Chem. 69, 67 (2021), Trends Chem. 3, 251 (2021)
   
• Examination of Protonation-Induced Dinitrogen Splitting by in situ EXAFS Spectroscopy
  J. Abbenseth, J.-P. Oudsen, B. Venderbosch, S. Demeshko, M. Finger, C. Herwig, C. Würtele, C. Limberg, M. C. Holthausen, C. Limberg, M. Tromp, S. Schneider
  Inorg. Chem. 59, 14367 (2020)
   
• Disilane Cleavage with Selected Alkali and Alkaline Earth Metal Salts
  T. Santowski, A. G. Sturm, K. M. Lewis, T. Felder, M. C. Holthausen, N. Auner
  Chem. Eur. J. 25, 13202 (2019); Highlighted as “Hot Paper
   
• Oxidative Coupling of Terminal Rhenium Pnictide Complexes
  J. Abbenseth, M. Diefenbach, A. Hinz, L. Alig, C. Würtele, J. M. Goicoechea, M. C. Holthausen, S. Schneider
  Angew. Chem. Int. Ed. 58, 10966 (2019)
   
• A Terminal Iridium Oxo Complex with a Triplet Ground State
  D. Delony, M. Kinauer, M. Diefenbach, S. Demeshko, C. Würtele, M. C. Holthausen, S. Schneider
  Angew. Chem. Int. Ed. 58, 10971 (2019)
   
• Making Use of the Direct Process Residue: Synthesis of Bifunctional Monosilanes
  A. G. Sturm, T. Santowski, J. I. Schweizer, L. Meyer, K. M. Lewis, T. Felder, N. Auner, M. C. Holthausen
  Chem. Eur. J. 25, 8499 (2019)
   
• Synthesis and reduction chemistry of mixed-Lewis-Base-Stabilized Chloroborylenes
  M. Arrowsmith, J. I. Schweizer, M. Heinz, M. Härterich, I. Krummenacher, M. C. Holthausen, H. Braunschweig
  Chem. Sci. 10, 5095 (2019)
   
• The reductive coupling of dinitrogen
  M.-A. Légaré, M. Rang, G. Bélanger-Chabot, J. I. Schweizer, I. Krummenacher, R. Bertermann, M. Arrowsmith, M. C. Holthausen, H. Braunschweig
  Science 363, 1329 (2019)
  Highlighted in Spektrum.de; press release; news coverage; Highly Cited Paper (Web of Science)
   
• Synthesis of functional monosilanes from disilane cleavage with phosphonium chlorides
  T. Santowski, A. G. Sturm, K. M. Lewis, T. Felder, M. C. Holthausen, N. Auner
  Chem. Eur. J. 25, 3809 (2019); Highlighted as “Hot Paper”
   
• Reductive nitric oxide coupling at a dinickel core: Isolation of a key cis-hyponitrite intermediate en route to N₂O formation
  E. Ferretti, S. Dechert, S. Demeshko, M. C. Holthausen, F. Meyer
  Angew. Chem. Int. Ed. 58, 1705 (2019); Highlighted as “Very Important Paper”
   
• Intercepting the Disilene-Silylsilylene Equilibrium
  M. W. Stanford, J. I. Schweizer, M. Menche, G. S. Nichol, M. C. Holthausen, M. J. Cowley
  Angew. Chem. Int. Ed. 58, 1329 (2019); Highlighted as “Highly Important Paper”
   
• Reactive Dimerization of an N-heterocyclic Plumbylene: CH Activation with Pb^II
  R. Guthardt, J. Oetzel, J. I. Schweizer, C. Blum, R. Langer, M. Maurer, J. Vícha, P. Shestakova, M. C. Holthausen, U. Siemeling
  Angew. Chem. Int. Ed. 58, 1387 (2019)
   
• Hydrosilane synthesis by catalytic hydrogenolysis of chlorosilanes and silyl triflates
  A. Glüer, J. I. Schweizer, U. S. Karaca, C. Würtele, M. Diefenbach, M. C. Holthausen, S. Schneider
  Inorg. Chem. 57, 13822 (2018)
   
• Lewis-Base catalyzed selective chlorination of monosilanes
  A. G. Sturm, J. I. Schweizer, L. Meyer, T. Santowski, N. Auner, M. C. Holthausen
  Chem. Eur. J. 24, 17796 (2018)
   
• Aerobic aliphatic hydroxylation reactions by copper complexes: A simple clip-and-cleave concept
  J. Becker, Y. Y. Zhyhadlo, E. D. Butova, A. Fokin, F. M. Metz, P. R. Schreiner, M. Förster, M. C. Holthausen, P. Specht, S. Schindler
  Chem. Eur. J. 24, 15543 (2018); Highlighted as “Hot Paper”; cover profile, cover picture
   
• Reactions of Si₂Br₆ with N-heterocyclic carbenes
  J. I. Schweizer, A. G. Sturm, T. Porsch, M. Berger, M. Bolte, N. Auner, M. C. Holthausen
  Z. Allg. Anorg. Chem. 644, 982 (2018); A. C. Filippou special issue
   
• S–H bond activation in hydrogen sulfide by NHC-stabilized silyliumylidene ions
  A. Porzelt, R. Baierl, J. I. Schweizer, P. Altmann, Max C. Holthausen, S. Inoue
  Inorganics 6, 54 (2018)
   
• An iridium(III/IV/V) redox series featuring a terminal imido complex with triplet ground state
  M. Kinauer, M. Diefenbach, H. Bamberger, S. Demeshko, E. J. Reijerse, C. Volkmann, C. Würtele, J. van Slageren, Max C. Holthausen, B. de Bruin, S. Schneider
  Chem. Sci. 9, 4325 (2018)
   
• Thermal synthesis of perchlorinated oligosilanes: A fresh look at an old reaction
  F. Neumeier, J. I. Schweizer, L. Meyer, A. G. Sturm, A. Nadj, N. Auner, M. C. Holthausen
  Chem. Eur. J. 23,12399 (2017)
   
• New (N,Se) and (Se,N,Se) ligands based on carborane and pyridine fragments. Reactivity of 2,6-[(1’-Me-1’,2’-closo-C₂B₁₀H₁₀)SeCH₂]₂C₅H₃N towards copper and silver
  A. Ilie, O. Crespo, M. C. Gimeno, M. C. Holthausen, A. Laguna, M. Diefenbach, C. Silvestru
  Eur. J. Inorg. Chem. 20, 2643 (2017)
   
• A square-planar osmium(II) complex
  J. Abbenseth, M. Diefenbach, S. C. Bete, C. Würtele, C. Volkmann, S. Demeshko, M. C. Holthausen, S. Schneider
  Chem. Commun. 53, 5511 (2017)
   
• Dinitrogen Splitting Coupled to Protonation
  G. A. Silantyev, M. Förster, B. Schluschaß, J. Abbenseth, C. Würtele, C. Volkmann, M. C. Holthausen, S. Schneider
  Angew. Chem. Int. Ed. 56, 5872 (2017)
   
• Acid/base triggered interconversion of μ-η²:η²-peroxido and bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands
  V. E. Goswami, A. Walli, M. Förster, S. Dechert, S. Demeshko, M. C. Holthausen, F. Meyer
  Chem. Sci. 8, 3031 (2017)
   
• Copper-Mediated Selective Hydroxylation of a Non-Activated C-H Bond in Steroids: A DFT Study of Schönecker’s Reaction
  P. Gupta, M. Diefenbach, M. C. Holthausen, M. Förster
  Chem. Eur. J. 23, 1427 (2017); Highlighted as “Hot Paper”
   
• Redox-Active N-Heterocyclic Germylenes and Stannylenes with a Ferrocene-1,1′-diyl Backbone
  J. Oetzel, N. Weyer, C. Bruhn, M. Leibold, B. Gerke, R. Pöttgen, M. Maier, R. F. Winter, M. C. Holthausen, U. Siemeling
  Chem. Eur. J. 23, 1187 (2017)
   
• Reversible Dihydrogen Activation by Reduced Aryl Boranes as Main-Group Ambiphiles
  E. von Grotthuss, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Angew. Chem. Int. Ed. 55, 14067 (2016)
   
• Unraveling the Amine-Induced Disproportionation Reaction of Perchlorinated Silanes – A DFT Study
  J. I. Schweizer, L. Meyer, A. Nadj, M. Diefenbach, M. C. Holthausen
  Chem. Eur. J. 22, 14328 (2016); Highlighted as “Hot Paper”
   
• A Disilene Base Adduct with a Dative Si–Si Single Bond
  J. I. Schweizer, M. G. Scheibel, M. Diefenbach, F. Neumeyer, C. Würtele, N. Kulminskaya, R. Linser, N. Auner, S. Schneider, M. C. Holthausen
  Angew. Chem. Int. Ed. 55,1782 (2016) ; Highlight: Nachr. Chem. 65, 245 (2017)
   
• Highly Active Iron Catalyst for Ammonia Borane Dehydrocoupling at Room Temperature
  A. Glüer, M. Förster, V. Celinski, J. Schmedt auf der Günne, M. C. Holthausen, S. Schneider
  ACS Catal. 5, 7214 (2015)
   
• Oxygen Reduction with a Bifunctional Iridium Dihydride Complex
  C. Schiwek, J. Meiners, M. Förster, C. Würtele, M. Diefenbach, M. C. Holthausen, S. Schneider
  Angew. Chem. Int. Ed. 54, 15271 (2015)
   
• Insight into the Oriented Growth of Surface-Attached Metal-Organic Frameworks (SURMOFs):Surface Functionality, Deposition Temperature, and First Layer Order
  J.-L. Zjuang, M. Kind, C. M. Grytz, F. Farr, M. Diefenbach, S. Tussupbayev, M. C. Holthausen, A. Terfort
  J. Am. Chem. Soc. 137, 8237 (2015)
   
• Selective Aromatic Hydroxylation with Dioxygen and Simple Copper Imine Complexes
  J. Becker, P. Gupta, F. Angersbach, F. Tuczek, C. Näther, M. C. Holthausen, S. Schindler
  Chem. Eur. J. 21, 11735 (2015); Highlighted as “Hot Paper”
   
• Base-Free Methanol Dehydrogenation Using a Pincer-Supported Iron Compound and Lewis Acid Co-catalyst
   E. A. Bielinski, M. Förster, Y. Zhang, W. H. Bernskoetter, N. Hazari, M. C. Holthausen
  ACS Catal. 5, 2404 (2015); Highlight: ACS Catal. 5, 5584–5585 (2015)
   
• A Preorganized Ditopic Borane as Highly Efficient One- or Two-Electron-Trap
  A. Hübner, T. Kaese, M. Diefenbach, B. Endeward, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  J. Am. Chem. Soc. 137, 3705 (2015)
   
• One-Step Synthesis of a [20]Silafullerane with an Endohedral Chloride Ion
  J. Tillmann, J. H. Wender, U. Bahr, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Angew. Chem. Int. Ed. 54, 5429 (2015); Highlighted as “Very Important Paper”
   
• Square-Planar Ruthenium(II) Complexes: Control of Spin State by Pincer Ligand Functionalization
  B. Askevold, M. M. Khusniyarov, W. Kroener, K. Gieb, P. Müller, E. Herdtweck, F. W. Heinemann, M. Diefenbach, M. C. Holthausen, V. Vieru, L. F. Chibotaru, S. Schneider
  Chem. Eur. J. 21, 579–589 (2015); Highlighted as “Hot Paper” 
   
• Well-Defined Iron Catalysts for the Acceptorless Reversible Dehydrogenation-Hydrogenation of Alcohols and Ketones
  S. Chakraborty, P. O. Lagaditis, M. Förster, E. A. Bielinski, N. Hazari, M. C. Holthausen, W. D. Jones, S. Schneider
  ACS. Catal. 4, 3994 (2014); “Highly Cited Paper” (Web of Science)
   
• Efficient Access to Substituted Silafluorenes by Nickel-Catalyzed Reactions of Biphenylenes with Et₂SiH₂
  J. M. Breunig, P. Gupta, A. Das, S. Tussupbayev, M. Diefenbach, M. Bolte, M. Wagner, M. C. Holthausen, H.-W. Lerner
  Chem. Asian J. 11, 3163 (2014)
   
• The calculation of Si-29 NMR chemical shifts of tetracoordinated silicon compounds in the gas phase and in solution
  C. Zhang, P. Patschinski, D. S. Stephenson, R. Panisch, J. H. Wender, M. C. Holthausen, H. Zipse
  Phys. Chem. Chem. Phys. 16, 16642 (2014)
   
• Confirmed by X-ray crystallography: The B•B one-electron σ bond
  A. Hübner, A. M. Diehl, M. Diefenbach, B. Endeward, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Angew. Chem. 53, 4832 (2014); Highlighted as “Very Important Paper”
  Zeitungsartikel (Neue Zürcher Zeitung)
   
• Chloride-induced aufbau of perchlorinated cyclohexasilanes from Si₂Cl₆ – A mechanistic scenario
  J. Tillmann, L. Meyer, J. I. Schweizer, M. Bolte, H.-W. Lerner, M. Wagner, M. C. Holthausen
  Chem. Eur. J. 20, 9234 (2014)
   
• Diastereoselective synthesis of a bicyclic β-lactam with penicillin G-like spectrum of activity by carbonylation of an acyclic diaminiocarbene
  T. Schulz, C. Färber, M. Leibold, C. Bruhn, P. Prochnow, J. E. Bandow, T. Schneider, T. Porsch, M. C. Holthausen, U. Siemeling
  Chem. Commun. 50, 2341 (2014)
   
• Electrocyclic reactions of siloles: A combined experimental and theoretical study
  F. Meyer-Wegner, J. H. Wender, K. Falahati, T. Porsch, T. Sinke, M. Bolte, M. Wagner, M. C. Holthausen, H.-W. Lerner
  Chem. Eur. J. 20, 4681 (2014)
   
• Fragmentation reactions of Si₂Cl₆^+·  in the gas phase—A quantum-chemical and mass-spectrometric assessment
  E. M. L. Fink, A. Schießer, R. Berger, M. C. Holthausen
  Int. J. Mass Spectrom. 354–355, 378 (2013), D. Schöder memorial issue
   
• Effects of boron doping on the structural an optoelectronic properties of 9,10-diarylanthracenes
  C. Hoffend, M. Diefenbach, E. Januszewski, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Dalton Trans. 42, 13826 (2013)
   
• Carbonylation of the simplest persistent diaminocarbene
  T. Schulz, C. Färber, M. Leibold, C. Bruhn, W. Baumann, D. Selent, T. Porsch, M. C. Holthausen, U. Siemeling
  Chem. Commun. 49, 6834 (2013)
   
• Confirmation of an early postulate: On the existence of B-C-B (2e3c) bonding in organo(hydro)boranes
  A. Hübner, M. Diefenbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Angew. Chem. Int. Ed. 51, 12514 (2012)
   
• Unexpected Thermal decomposition of the ‘Alder carbene’ (iPr₂N)₂C
  T. Schulz, M. Leibold, C. Färber, M. Maurer, T. Porsch, M. C. Holthausen, U. Siemeling
  Chem. Commun. 48, 9123 (2012)
   
• Synthesis, Coupling, and Condensation Reactions of 1,2-Diborylated Benzenes: An Experimental and Quantum-Chemical Study
  Ö. Seven, Z.-W. Qu, H. Zhu, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Chem. Eur. J. 36, 11284 (2012)
   
• Unexpected Disproportionation of Tetramethylethyldiamine-Supported Perchlorosilane Cl₃SiSiCl₃
  J. Tilmann, F. Meyer-Wegner, A. Nadj, J. Becker-Baldus, T. Sinke, M. Bolte, M. C. Holthausen, M. Wagner, H.-W. Lerner
  Inorg. Chem. 51, 8599 (2012)
   
• A Mechanistic Study of the Utilization of arachno-Diruthenaborane [(Cp*RuCO)₂B₂H₆] as an Active Alkyne-Cyclotrimerization Catalyst
  K. Geetharani, S. Tussupbayev, J. Borowka, M. C. Holthausen, S. Ghosh
  Chem. Eur. J. 18, 8482 (2012)
   
• Facile ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand
  B. Askevold, S. Tussupbayev, M. Diefenbach, E. Herdtweck, M. C. Holthausen, S. Schneider
  Nature Chem. 3, 532 (2011) Highlights: Nature Chem. 3, 502 (2011), Chemistry World May 23, 2011
   
• Determination of the Conformation of the 2′OH Group in RNA by NMR Spectroscopy and DFT Calculations
  S. Nozinovic, P. Gupta, B. Fürtig, C. Richter, S. Tüllmann, E. Duchardt-Ferner, M. C. Holthausen, H. Schwalbe
  Angew. Chem. Int. Ed. 50, 5397 (2011)
   
• Synthesis, Molecular Structure, and Physical Properties of the Complexes [(PhB(pz)₂(CH₂S(Me))₂M] (M = Mn^II, Fe^II; pz = pyrazol-1-yl) Containing a Novel [N,N,S]-Heteroscorpionate Ligand
  C. Reus, K. Ruth, S. Tüllmann, M. Bolte, H.-W. Lerner, B. Weber, M. C. Holthausen, M. Wagner
  Eur. J. Inorg. Chem. 1709 (2011)
   
• The Perchlorinated Silanes Si₂Cl₆ and Si₃Cl₈ as Source of SiCl₂
  F. Meyer-Wegner, A. Nadj, M. Bolte, N. Auner, M. Wagner, M. C. Holthausen, H.-W. Lerner
  Chem. Eur. J. 17, 4715 (2011)
   
• Main-chain boron-containing oligophenylenes via ring-opening polymerization of 9-H-9-borafluorene
  A. Hübner, Z.-W. Qu, U. Englert, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  J. Am. Chem. Soc. 133, 4596 (2011) Highlights: C&E News March 21, 41 (2011), Nachr. Chem. 59, 602 (2011)
   
• Quantum chemical assessment of the binding energy of CuO⁺
  E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, M. C. Holthausen
  J. Chem. Phys. 134, 064304 (2011)
   
• Spectroscopic and computational studies of an end-on bound superoxo-Cu(II) complex: geometric and electronic factors that determine the ground state
  J. S. Woertink, L. Tian, D. Maiti, H. R. Lucas, R. A. Himes, K. D. Karlin, F. Neese, C. Würtele, M. C. Holthausen, E. Bill, J. Sundermeyer, S. Schindler, E. I. Solomon
  Inorg. Chem. 49, 9450 (2010)
   
• Ligand effects on the [Cu(PhO)(PhOH)]⁺ redox active complex
  E. Rezabal, L. Ducháčková, P. Milko, M. C. Holthausen, J. Roithová
  Inorg. Chem. 49, 8421 (2010)
   
• H/Br exchange in BBr₃ by HSiR₃ (R = H, CH₃, C₂H₅): Origin of DFT Failures to Describe a Seemingly Innocuous Reaction Barrier
  J. R. Rakow, S. Tüllmann, M. C. Holthausen
  J. Phys. Chem. A 113, 12035 (2009)
   
• 9,10-Dihydro-9,10-diboraanthracene: Supramolecular Structure and Use as a Building Block for Luminescent Conjugated Polymers
  A. Lorbach, M. Bolte, H.-W. Lerner, M. C. Holthausen, F. Jäckle, M. Wagner
  Angew. Chem. 121, 4654 (2009); Angew. Chem. Int. Ed. 48, 4584 (2009); Highlighted as “Hot Paper”
   
• Ethylene Addition to Ru(=CH₂)(=O)₃ – A Theoretical Study
  R. Haunschild, S. Tüllmann, G. Frenking, M. C. Holthausen
  J. Organomet. Chem. 7–8, 1081 (2009)
   
• Supersilylated tetraphosphene derivatives M₂[tBu₃SiPPPPSitBu₃] (M = Li, Na, Rb, Cs) and Ba[tBu₃SiPPPPSitBu₃]: Reactivity and cis–trans isomerization
  A. Lorbach, A. Nadj, S. Tüllmann, F. Dornhaus, F. Schödel, I. Sänger, G. Margraf, J. W. Bats, M. Bolte, M. C. Holthausen, M. Wagner, H.-W. Lerner
  Inorg. Chem. 48, 1005 (2009)
   
• Aromatic Hydroxylation in a Copper Bis(imine) Complex Mediated by a μ–η²–η² Peroxo Dicopper Core: A Mechanistic Scenario
  O. Sander, A. Henß, C. Näther, C. Würtele, M. C. Holthausen, S. Schindler, F. Tuczek
  Chem. Eur. J. 14, 9714 (2008)
   
• Copper Complexes of Mono- and Ditopic [(Methylthio)methly]borates: Missing Links and Linked Systems En Route to Copper Enzyme Models
  K. Ruth, S. Tüllmann, H. Vitze, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Chem. Eur. J. 14, 6754 (2008)
   
• The Phenoxy/Phenol/Copper Cation: A Minimalistic Model of Bonding Relations in Active Centers of Mononuclear Copper Enzymes
  P. Milko, J. Roithová, D. Schröder, J. Lemaire, H. Schwarz, M. C. Holthausen
  Chem. Eur. J. 14, 4318 (2008)
   
• Reactions of a Copper(II) Superoxo Complex Lead to C–H and O–H Substrate Oxygenation: Modeling Copper-Monooxygenase C–H Hydroxylation
  D. Maiti, D.-H. Lee, K. Gaoutchenova, C. Würtele, M. C. Holthausen, A. A. Narducci Sarjeant, J. Sundermeyer, S. Schindler, K. D. Karlin
  Angew. Chem. 120, 88 (2008); Angew. Chem. Int. Ed. 47, 82 (2008)
   
• Broadening the Scope of Ancillary Phosphane-Type Ligands: A Systematic Comparison of PR₃, PR₂BH₃^–, and SiR₃^– and Their Chalcogen Derivatives
  T. I. Kückmann, F. Dornhaus, M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Eur. J. Inorg. Chem. 1989 (2007)
   
• Syntheses, Characterization and Reactivity of Iron(II), Nickel(II), Copper(II) and Zinc(II) Complexes of the LigandN,N,N’,N’-Tetrakis(2-pyridylmethyl)-1,3-benzenediamine (1,3-tpbd) and its phenol derivative N,N,N³,N³-Tetrakis(2-pyridylmethyl)-2,6-p-cresolediamine (2,6-tpcd)
  S. Foxon, J.-Y. Xu, S. Turba, M. Leibold, F. Hampel, F. W. Heinemann, O. Walter, C. Würtele, M. C. Holthausen, S. Schindler
  Eur. J. Inorg. Chem. 429 (2007)
   
• Theoretical Studies of Ethylene Addition to Transition Metal Compounds with Carbene and Oxo Groups L_nM(=CH₂)(=O)
  R. Haunschild, C. Loschen, S. Tüllmann, D. Cappel, M. Hölscher, M. C. Holthausen, G. Frenking
  J. Phys. Org. Chem. 20, 11 (2007)
   
• Revisiting the Electronic Ground State of Copper Corroles
  M. Bröring, F. Brégier, E. Cónsul Tejero, C. Hell, M. C. Holthausen
  Angew. Chem. 119, 449 (2007); Angew. Chem. Int. Ed. 46, 445 (2007)
   
• Ethylene Addition to OsO₃(CH₂) – A Theoretical Study
  D. Cappel, S. Tüllmann, C. Loschen, M. C. Holthausen, G. Frenking
  J. Organomet. Chem. 691, 4467 (2006)
   
• Special Issue: Theoretical Bioinorganic Chemistry
  M. C. Holthausen, G. Frenking (Eds.)
  J. Comput. Chem. 27, 1221 (2006) – Foreword [Publisher´s Link]
   
• Crystallographic Characterization of a Synthetic 1:1 End-On Copper Dioxygen Adduct Complex
  C. Würtele, E. Gaoutchenova, K. Harms, M. C. Holthausen, J. Sundermeyer, S. Schindler
  Angew. Chem. 118, 3951 (2006), Angew. Chem. Int. Ed. 45, 3867 (2006)
   
• Theoretical Studies of Inorganic Compounds. 36. Structures and Bonding Analyses of Beryllium Chloro Complexes with Nitrogen Donors
  S. Metz, M. C. Holthausen, G. Frenking
  Z. Allg. Anorg. Chem. 632, 814 (2006)
   
• A Synthetic Route to Borylene-Bridged Poly(ferrocenylene)s
  J. B. Heilman, M. Scheibitz, Y. Qin, A. Sundararaman, F. Jäckle, T. Kretz , M. Bolte, H.-W. Lerner, M. C. Holthausen, M. Wagner
  Angew. Chem. Int. Ed. 45, 920 (2006)
   
• Benchmarking Approximate Density Functional Theory. I. s/d Excitation Energies in 3d Transition Metal Cations
  M. C. Holthausen
  J. Comput. Chem. 26, 1505 (2005)
   
• Chemo- and Periselectivity in the Addition of OsO₂(CH₂)₂ to Ethylene: A Theoretical Study
  M. Hölscher, W. Leitner, M. C. Holthausen, G. Frenking
  Chem. Eur. J. 11, 4700 (2005)
   
• Trendbericht Theoretische Chemie
  G. Stock, D. Luckhaus, M. C. Holthausen
  Nachr. Chem. 53, 287 (2005)
   
• Book review: Calculation of NMR and EPR Parameters by M. Kaupp, M. Bühl, V.G. Malkin (Eds.)
  M. C. Holthausen
  ChemPhysChem 6, 557 (2005)
   
• C₅H₄-BR₂ Bending in Ferrocenylboranes: Does it indicate a Through-Space Interaction Between Iron and Boron?
  M. Scheibitz, M. Bolte, J. W. Bats, H.-W. Lerner, I. Nowik, R. H. Herber, A. Krapp, M. Lein, M. C. Holthausen, M. Wagner
  Chem. Eur. J. 11, 584 (2005)
   
• Radical-like Activation of Alkanes by the Ligated Copper Oxide Cation (Phenanthroline)CuO⁺
  D. Schröder, M. C. Holthausen, H. Schwarz
  J. Phys. Chem. B. 108, 14407 (2004)
   
• Combined Spectroscopic and Theoretical Evidence for a Persistent End-On Copper-Superoxo Complex
  M. Schatz, V. Raab, S. P. Foxon, G. Brehm, S. Schneider, M. Reiher, M. C. Holthausen, J. Sundermeyer, S. Schindler
  Angew. Chem. 116, 4460 (2004); Angew. Chem. Int. Ed. 43, 4360 (2004)
   
• Multiply Borylated Arenes: X-ray Crystal Structure Analyses and Quantum Chemical Calculations
  M. Haberecht, J. Heilmann, A. Haghiri, M. Bolte, J. W. Bats, M. C. Holthausen, M. Wagner
  Z. Allg. Anorg. Chem. 630, 904 (2004)
   
• Mechanism of the Aliphatic Hydroxylation Mediated by a Bis(μ-oxo)dicopper(III) Complex
  P. Spuhler, M. C. Holthausen
  Angew. Chem. 115, 6143 (2003); Angew. Chem. Int. Ed. 42, 5961 (2003)
   
• Bond Energies and Structures of CuNO⁺ and Cu(NO)₂⁺
  K. Koszinowski, D. Schröder, H. Schwarz, M. C. Holthausen, J. Sauer, H. Koizumi, P. B. Armentrout
  Inorg. Chem. 41, 5882 (2002); 41, 7170 (2002)
   
• On the Existence of Cu⁺-Dimers in ZSM-5 – A Computational Study
  P. Spuhler, M. C. Holthausen, D. Nachtigalová, P. Nachtigall, J. Sauer
  Chem. Eur. J. 8, 2099 (2002)
   
• Photochemical Synthesis of 3,4-Dihydro-2H-1,3-oxazin-4-ones
  P. Wessig, J. Schwarz, U. Lindemann, M. C. Holthausen
  Synthesis 8, 1258 (2001)
   
• Crossed-Beam Study of Co⁺( ³F₄ ) + Propane: Experiment and Density Functional Theory
  S. S. Yi, E. L. Reichert, M. C. Holthausen, W. Koch, J. C. Weisshaar
  Chem. Eur. J. 6, 2232 (2000)
   
• The Potential Energy Surface of the (N₂O ^. H₂O)⁺ Cluster Cation
  J. Stevens, M. C. Holthausen, K. Morokuma
  J. Chem. Phys. 111, 7766 (1999)
   
• Synthesis, Solid State Structure and Electronic Nature of a Phosphinine Stabilized Triangulo Palladium Cluster
  M. T. Reetz, E. Bohres, R. Goddard, M. C. Holthausen, W. Thiel
  Chem. Eur. J. 5, 2101 (1999)
   
• Theory Predicts Ground State Triplet Silylenes
  M. C. Holthausen, W. Koch, Y. Apeloig
  J. Am. Chem. Soc. 121, 2623 (1999)
   
• Mass Spectrometric and Quantum Mechanical Analysis of Gas-Phase Formation, Structure, and Decomposition of Various b2 Ions and their Specifically Deuterated Analogs
  K. Eckart, M. C. Holthausen, W. Koch, J. Spiess 
  J. Am. Soc. Mass. Spectrom. 9, 1002 (1998)
   
• New Implementation of the ONIOM Method and Its Application to Various Chemical Reactions and Structure
  K. Morokuma, S. Dapprich, I. Komaromi, R. D. Froese, M. C. Holthausen, D. G. Musaev, S. Byun, S. Khoroshun
  Abstr. Pap. Am. Chem. Soc. 214, 74 (1997)
   
• Synergy of Experiment and Theory in the Remote Functionalization of Aliphatic Nitriles by Bare Fe(I) and Co(I) Cations in the Gas Phase
  M. C. Holthausen, G. Hornung, D. Schröder, S. Sen, W. Koch, H. Schwarz 
  Organometallics 16, 3135 (1997)
   
• HUNTER: Conformational Search Program for Acyclic to Polycyclic Molecules with Special Emphasis on Stereochemisty
  J. Weiser, M. C. Holthausen, L. Fitjer 
  J. Comput. Chem. 18, 1264 (1997)
   
• HUNTER: QCPE program 674
  J. Weiser, M. C. Holthausen, L. Fitjer
  QCPE Bulletin 17, 29 (1997)
   
• Mechanistic Details of the Fe⁺-Mediated C-C- and C-H Bond Activations in Propane: A Theoretical Investigation
  M. C. Holthausen, W. Koch
  Helv. Chim. Act. 79, 1939 (1996)
   
• The [Si,C,H₃,O]⁺ Potential Energy Surface. A Combined Quantum Chemical and Mass Spectrometric Study
  M. C. Holthausen, D. Schröder, W. Zummack, H. Schwarz, W. Koch
  J. Chem. Soc., Perkin Trans. 2, 2389 (1996)
   
• A Theoretical View on the Co⁺ Mediated C-C and C-H Bond Activation in Ethane
  M. C. Holthausen, W. Koch 
  J. Am. Chem. Soc. 118, 9932 (1996)
   
• How Does Fe⁺ Activate C-C and C-H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory
  M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch 
  J. Phys. Chem. 100, 6236 (1996)
   
• Structure of Isomeric Gly-Pro b2 Ions Calculated by Ab-Initio Methods
  K. Eckart, M. C. Holthausen, T. Bräuninger, W. Koch, J. Spiess 
  Proc. Mass Spectrom. All. Top. 1046 (1995)
   
• Mechanisms of the Fe⁺ Mediated C-C and C-H Bond Activations in Ethane from a Theoretical Viewpoint
  M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch 
  Angew. Chem. 107, 2430 (1995); Angew. Chem. Int. Ed. 34, 2282 (1995)
   
• The Performance of Density Functional/Hartree-Fock Hybrid Methods: The Bonding in Cationic First-Row Transition Metal Methylene Complexes
  M. C. Holthausen, M. Mohr, W. Koch
  Chem. Phys. Lett. 240, 245 (1995)
   
• A Theoretical Study of the [Al,H,C,N]⁺ Potential Energy Surface Combined with Experimental Investigations on Al(HCN)⁺
  D. Stöckigt, M. C. Holthausen, W. Koch, H. Schwarz
  J. Phys. Chem. 99, 5950 (1995)
   
• The Performance of Density Functional/Hartree-Fock Hybrid Methods – Cationic Transition Metal Methyl Complexes MCH₃⁺ (M=Sc-Cu; La; Hf-Au)
  M. C. Holthausen, C. Heinemann, H. H. Cornehl, H. Schwarz, W. Koch
  J. Chem. Phys. 102, 4931 (1995)
   
• Ab initio MO and Approximate Density Functional Theory Studies on the Lowest Singlet and Triplet States of s- and as-Indacene
  R. H. Hertwig, M. C. Holthausen, W. Koch, Z. B. Maksic
  Int. J. Quant. Chem. 54, 147 (1995)
   
• s-Indacene: A Delocalized, Formally Anti-Aromatic 12-p-Electron System
  R. H. Hertwig, M. C. Holthausen, W. Koch, Z. B. Maksic
  Angew. Chem. 106, 1252 (1994); Angew. Chem. Int. Ed. Engl. 33, 1192 (1994)
   
• 1(9) Homocubene and 9-Homocubylidene. Theoretical Investigation of Structures, Energies and Rearrangement Reactions
  M. C. Holthausen, W. Koch
  Angew. Chem. 106, 682 (1994); Angew. Chem. Int. Ed. Engl. 33, 668 (1994)
   
• A Gaussian-1 Type ab initio MO Study on the [C,H₂,N,O] Potential Energy Surface. Evidence for Three Distinguishable Isomers in the Gas Phase
  J. Hrušák, M. C. Holthausen, N. Goldberg, M. Iraqi, W. Koch, H. Schwarz.
  Isr. J. Chem. 33, 277–286 (1993)
   
• Mass Spectrometric and Gaussian-2 Studies of the Diazene (HNNH) and iso-Diazene (H₂NN) Molecules and their Radical Cations
  N. Goldberg, M. C. Holthausen, J. Hrušák, W. Koch, H. Schwarz 
  Chem. Ber. 126, 2753 (1993)
   
• The Double Bond Geometry in Norbornene, Sesquinorbornenes and Related Compounds. A High Level Quantum Chemical Investigation
  M. C. Holthausen, W. Koch 
  J. Phys. Chem. 97, 10021 (1993)
   
• Ab initio Molecular Orbital Study on R₃SiCO⁺/R₃SiOC⁺ (R=H, CH₃)
  W. Koch, M. C. Holthausen 
  Int. J. Mass Spectrom. Ion Proc. 127, 183 (1993)