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  1. S. A. Blank-Shim, S. P. Schwaminger, M. Borkowska-Panek, P. Anand, P. Yamin, P. Fraga-García, K. Fink, W. Wenzel, S. Berensmeier
    Binding patterns of homo-peptides on bare magnetic nanoparticles: insights into environmental dependence
    Sci. Rep. 7, 14047 (2017), DOI: 10.1038/s41598-017-13928-6
  2. K. Müller, K. Fink, L. Schöttner, M. Koenig, L. Heinke, C. Wöll
    Defects as Color Centers: The Apparent Color of Metal–Organic Frameworks Containing Cu2+-Based Paddle-Wheel Units
    Appl. Mater. Interfaces, 9, 37463–37467 (2017), DOI: 10.1021/acsami.7b12045
  3. Y. Peng, V. Mereacre, C. E. Anson, Y.-Q. Zhang, T. Bodenstein, K. Fink, A. K. Powell
    Field-induced Co(II) SIMs with mer Directing Ligands but Ambiguous Coordination Geometry.
    Inorg. Chem. 56, 6056–6066 (2017), DOI: 10.1021/acs.inorgchem.6b02743
  4. A. Feyrer, M. K. Armbruster, K. Fink, F. Breher
    Metal Complexes of a Redox-Active [1]Phosphaferrocenophane: Structures, Electrochemistry and Redox-Switchable Catalysis
    Chem. Eur. J. 2017, 7402–7408, (2017), DOI: 10.1002/chem.201700868
  5. H. Li, K. Karahashi, P. Friederich, K. Fink, M. Fukasawa, A. Hirata, K. Nagahata, T. Tatsumi, W. Wenzel, S. Hamaguchia
    Effects of hydrogen ion irradiation on zinc oxide etching
    Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 35, 05C303 (2017), DOI: 10.1116/1.4982715
  6. Y. Peng, T. Bodenstein, K. Fink, V. Mereacre, C. Anson, A. Powell
    Magnetic anisotropy of a CoII Single Ion Magnet with distorted trigonal prismatic coordination: Theory and Experiment
    Phys. Chem. Chem. Phys. 18, 30135 (2016), DOI: 10.1039/C6CP03157A
  7. S. Dasgupta, B. Das, Q. Li, D. Wang, T. T. Baby, S. Indris, M. Knapp, H. Ehrenberg, K. Fink, R. Kruk, H. Hahn
    Towards on-and-off magnetism: reversible electrochemistry to control magnetic phase transitions in spinel ferrites
    Adv. Func. Mat. 26, 7507 (2016) DOI: 10.1002/adfm.201603411
  8. B. Schäfer, J.-F. Greisch, I. Faus, T. Bodenstein, I. Šalitroš, O. Fuhr, K. Fink, V. Schünemann, M. M.  Kappes, M. Ruben
    Divergent coordination chemistry – parallel synthesis of [2x2] Fe(II) grid-complex tauto-conformers
    Angew. Chem. Int. Ed. 55, 10881 (2016) DOI: 10.1002/anie.201603916
  9. P. Jäger, K. Brendle, U. Schwarz, M. Himmelsbach,  M. K. Armbruster, K. Fink, P.  Weis, M. M. Kappes
    Q and Soret band photoexcitation of isolated Palladium Porphyrin Tetraanions leads to delayed emission of nonthermal electrons over microsecond time scales
    J. Phys. Chem. Lett. 7, 1167 (2016), DOI: 10.1021/acs.jpclett.6b00407
  10. N. Leblanc, S. Sproules, K. Fink, L. Sanguinet, O. Alévêque, E. Levillain, P. Rosad, A. K. Powell
    A fascinating multifaceted redox-active chelating ligand: introducing the N,N’-dimethyl-3,3’-biquinoxalinium “methylbiquinoxen” platform
    Chem. Sci. 7, 3820 (2016), DOI: 10.1039/c5sc04904k
  11. M. Buchholz, M. Xu, H. Noei, P. Weidler, A. Nefedov, K. Fink, Y. Wang, C. Wöll
    Interaction of carboxylic acids with rutile TiO2(110): IR-investigations of terephthalic and benzoic acid adsorbed on a single crystal substrate
    Surf. Sci. 643, 117 (2016), DOI: 10.1016/j.susc.2015.08.006
  12. W. Lin, T. Bodenstein, V. Mereacre, K. Fink, A. Eichhöfer
    Field-Induced Slow Magnetic Relaxation in the Ni(I) Complexes [NiCl(PPh3)2]·C4H8O and [Ni(N(SiMe3)2)(PPh3)2].
    Inorg. Chem. 55, 2091 (2016), DOI: 10.1021/acs.inorgchem.5b02497
  13. X. Zhao, Q. Li, T. Yu, M. Yang, K. Fink, X. Shen
    Carbon incorporation effects and reaction mechanism of FeOCl cathode materials for chloride ion batteries
    Sci. Rep. 6, 19448 (2016), DOI: 10.1038/srep19448
  14. D. Chaudhuri, G. Lefkidis, A. Kubas, K. Fink, W. Hübner
    Effect of the Variation of the Bond Length on Laser-Induced Spin-Flip Scenarios at Ni2
    Springer Proc. Phys. 159, 159 (2015)

  15. Z. G. Gu, L. Heinke, C. Wöll, T. Neumann, W. Wenzel, Q. Li, K. Fink, O. D. Gordan, D. R. T. Zahn
    Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type
    Appl. Phys. Lett. 107, 183301 (2015), DOI: 10.1063/1.4934737
  16. A. Mavrandonakis, K. D. Vogiatzis, A. D. Boese, K. Fink, T. Heine, W. Klopper
    Ab initio study of the adsorption of small molecules on metal–organic frameworks with oxo-centred trimetallic building units: The role of the undercoordinated metal ion
    Inorg. Chem. 54, 8251 (2015), DOI: :10.1021/acs.inorgchem.5b00689
  17. T. Bodenstein, K. Fink
    Ab initio calculations on the magnetic properties of transition metal complexes
    AIP Conf. Proc. 1702, 090011 (2015), DOI: 10.1063/1.4938819
  18. J. Meyer, S. González-Gallardo, S. Hohnstein, D. Garnier, M. K. Armbruster, K. Fink, W. Klopper, F. Breher  
    Tris(3,5-dimethylpyrazolyl)methane-Based Heterobimetallic Complexes that Contain Zn- and Cd-Transition-Metal Bonds: Synthesis, Structures, and Quantum Chemical Calculations.
    Chem. Eur. J. 21, 2905–2914. (2015), Doi: 10.1002/chem.201405397
  19. F. Völcker, F. M. Mück,  K. D. Vogiatzis, K. Fink, P. W. Roesky  
    Bi- and trimetallic rare-earth–palladium complexes ligated by phosphinoamides
    Chem. Commun. 51, 11761-11764 (2015), Doi: 10.1039/C5CC03944D
  20. F. Symalla, S. Shallcross, I. Beljakov, K. Fink, W. Wenzel, V. Meded
    Band-gap engineering with a twist: Formation of intercalant superlattices in twisted graphene bilayers
    Phys. Rev. B 91, 205412 (2015), DOI: 10.1103/PhysRevB.91.205412
  21. T. Tietze, P. Audehm, Y-C. Chen, G. Schütz, B. B. Straumal, S. G. Protasova, A. A. Mazilkin, P. B. Straumal, T. Prokscha, H. Luetkens, Z. Salman, A. Suter, B. Baretzky, K. Fink, W. Wenzel, D. Danilov, E. Goering
    Interfacial dominated ferromagnetism in nanograined ZnO: a mu SR and DFT study
    Scientific Rep. 5, 10769 (2015), Doi: 10.1038/srep10769
  22. M. Buchholz, Q. Li, H. Noei, A. Nefedov, Y. Wang, M. Muhler, K. Fink, C. Wöll
    The interaction of formic acid with zinc oxide: A combined experimental and theoretical study on single crystal and powder samples.
    Topics in Catalysis, 58, 174-183 (2015), Doi:10.1007/s11244-014-0356-7
  23. X. Zhao, Q. Li, Z. Zhao-Karger, P. Gao, K. Fink, X. Shen, M. Fichtner
    Magnesium anode for cloride ion batteries.
    ACS Applied Materials and Interfaces, 6 10997-11000 (2014), Doi:10.1021/am503079e
  24. A. Eichhöfer, V. Andrushko, T. Bodenstein, K. Fink
    Trinuclear Early-Late Transition Metal Thiolate Complexes.
    Eur. J. Inorg. Chem. 22, 3510-3520 (2014), DOI: 10.1002/ejic.201402069
  25. I. Beljakov, V. Meded, F. Symalla , K. Fink, S. Shallcross , M. Ruben, W. Wenzel  
    Spin-Crossover and Massive Anisotropy Switching of 5d Transition Metal Atoms on Graphene Nanoflakes
    Nano Lett. 14, 3364-3368 (2014), DOI: 10.1021/nl500872c
  26. Cu(II)- and Mn(III)-Porphyrin-Derived Oligomeric Multianions: Structures and Photoelectron Spectra
    U. Schwarz, M. Vonderach, M. K. Armbruster, K. Fink, M. M. Kappes, P. Weis
    J. Phys. Chem. A 2014, 118, 369–379, DOI: 10.1021/jp411149e
  27. K. Fink, V. Staemmler
    A modified CAS-CI approach for an efficient calculation of magnetic exchange coupling constants
    Mol. Phys., 111, 2594 (2013), DOI: 10.1080/00268976.2013.804961
  28. I. Beljakov, V. Meded, F. Symalla, K. Fink, S. Shallcross, W. Wenzel
    Magnetic anisotropy of graphene quantum dots decorated with a ruthenium adatom
    Beilstein J. Nanotechnol. 4, 441 (2013), DOI: 10.3762/bjnano.4.51
  29. S. Wagner, F. Kisslinger, S. Ballmann, F. Schramm, R. Chandrasekar, T. Bodenstein, O. Fuhr, D. Secker, K. Fink, M. Ruben, H. B. Weber
    Switching of a coupled spin pair in a single-molecule junction
    Nature Nanotechnology 8, 575 (2013) DOI:10.1038/nnano.2013.133
  30. M. Lukas, K. Dossel, A. Schramm, O. Fuhr, C. Stroh, M. Mayor, K. Fink, H. v. Lohneysen
    A Tripodal Molecule on a Gold Surface: Orientation-Dependent Coupling and Electronic Properties of the Molecular Legs
    ACS Nano, 7, 6170–6180 (2013), DOI: 10.1021/nn4020505
  31. M. Lukas, V. Meded, A. Vijayaraghavan, L. Song, P.  M. Ajayan, K. Fink, W. Wenzel, R. Krupke
    Catalytic subsurface etching of nanoscale channels in graphite
    NATURE COMMUNICATIONS  4:1379 (2013), DOI: 10.1038/ncomms2399
  32. L. Greb, P. Ona-Burgos, A. Kubas, F. C. Falk, F. Breher, K. Fink, J. Paradies,
    [2.2]Paracyclophane derived bisphosphines for the activation of hydrogen by FLPs: application in domino hydrosilylation/hydrogenation of enones
    Dalton Trans. 41, 9056 (2012)
  33. A. Kubas, S. Bräse, K. Fink
    Theoretical Approach Towards the Understanding of Asymmetric Additions of Dialkylzinc to Enals and Iminals Catalysed by [2.2]Paracyclophane-Based N,O-Ligands
    Chemistry-A European Journal 18, 8377 (2012).
  34. C. Barth, D. Jakubczyk, A. Kubas, F. Anastassacos, G. Brenner-Weiss, K. Fink, U. Schepers, S. Braese, P. Koelsch
    Interkingdom Signaling: Integration, Conformation, and Orientation of N-Acyl-L-homoserine Lactones in Supported Lipid Bilayers
    Langmuir 28, 8456 (2012)
  35. D. Jakubczyk, C. Barth, A. Kubas, F. Anastassacos, P. Koelsch, K. Fink, U. Schepers, G. Brenner-Weiß, S. Bräse,
    Deuterium labelled N-acyl-L-homoserine lactones (AHLs) - Inter-kingdom signalling molecules - synthesis, structural studies, and interaction with model lipid membranes
    Analyt. Bioanalyt. Chem. 403, 473 (2012).
  36. M. Xu, H. Noei, K. Fink, M. Muhler, Y. Wang, C. Wöll
    Anwendung des oberflächenwissenschaftlichen Ansatzes auf Reaktionen an Oxidpulvern: die Bedeutung der IR-Spektroskopie
    Angew. Chem. 124, pages 4810 (2012)

    The Surface Science Approach for Understanding Reactions on Oxide Powders: The Importance of IR Spectroscopy
    Angew. Chem. Int. Ed. 51, 4731 (2012).
  37. A. Langner, S. Tait, N. A. Lin, R. Chandrasekar, V. Meded, K. Fink, M. Ruben, K. Kern,
    Selective Coordination Bonding in Metallo-Supramolecular Systems on Surfaces
    Angew. Chem. Int. Ed. 51, 4327 (2012).
  38. K. D. Vogiatzis, W. Klopper, A. Mavrandonakis, and K. Fink
    Theoretical study on the magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites,
    ChemPhysChem 12, 3307-3319 (2011), Chem. Phys. Chem. DOI: 10.1002/cphc.201100559
  39. A. Paul, M. Kubicki, A. Kubas, C. Jelsch, K. Fink, C. Lecomte,
    Charge Density Analysis of 2-Methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitrile: An Experimental and Theoretical Study of CN•••CN Interactions,
    J. Phys. Chem. A, 115, 12941 (2011)
  40. C. Schrenk, A. Kubas, K. Fink, A. Schnepf
    [Sn4Si{Si(SiMe3)3}4(SiMe3)2]: eine Modellverbindung für den unerwarteten Übergang erster Ordnung eines Singulett-Biradikaloids zu einem klassisch gebundenen System
    Angew. Chem., 123: 7411 (2011)

    [Sn4Si{Si(SiMe3)3}4(SiMe3)2]: A Model Compound for the Unexpected First-Order Transition from a Singlet Biradicaloid  to a Classical Bonded Molecule
    Angew. Chem. Int. Ed. 50, 7273 (2011)
  41. A. Kubas, J. Hartung, K. Fink
    How molecular oxygen binds to bis[trifluoroacetylacetonato(–1)]cobalt(II) – ab initio and density functional theory studies.
    Dalton Trans., 40, 11289 (2011)
  42. A. Eichhöfer, G. Buth, F. Dolci, K. Fink, R. A. Mole, P. T. Wood
    Homoleptic 1-D Iron Selenolate Complexes - Synthesis, Structure, Magnetic and Thermal Behaviour of   [Fe(SeR)2] (R = Ph, Mes)
    Dalton Trans. 40, 7022 (2011)
  43. V. Meded, A. Bagrets, K. Fink, R. Chandrasekhar, M. Ruben, F. Evers, A. Bernand-Mantel, J. S. Seldenthuis, A. Beukman,
    H. S. J. van der Zant
    Electrical control over the Fe(II) spin transition in a single molecule: Theory and experiment
    Phys. Rev. B 83, 245415 (2011)
  44. K. von Haeften, T. Laarmann, H. Wabnitz, T. Möller, K. Fink
    Size and isotope effects of helium clusters and droplets: identification of surface and bulk-volume excitations
    J. Phys. Chem. A 115, 7316 (2011)
  45. F. Klappenberger, D. Kühne, M. Marschall, S. Neppl, W. Krenner, A. Nefedov, T. Strunskus, K. Fink, C. Wöll, S. Klyatskaya, O. Fuhr, M. Ruben, J. V. Barth
    Uniform pi-System Alignment in Thin Films of Template-Grown Dicarbonitrile-Oligophenyls
    Adv. Func. Mat. 21, 1631 (2011)
  46. C. Schenk, A. Kracke, K. Fink, A. Kubas, W. Klopper, M. Neumaier, H. Schnöckel, A. Schnepf,
    “The Formal Combination of Three Singlet Biradicaloid Entities to a Singlet Hexaradicaloid Metalloid Ge14[Si(SiMe3)3]5Li3(THF)6 Cluster.”
    J. Am. Chem. Soc. 133, 2518 (2011)
  47. S. Ay, R. E. Ziegert, H. Zhang, M. Nieger, K. Rissanen, K. Fink, A. Kubas, R. M. Gschwind, S. Bräse
    NMR-spectroscopic and solid-state investigations of cometal-free asymmetric conjugate addition: the first dinuclear paracyclophaneimine-Zinc-methyl complex
    J. Am. Chem. Soc. 132, 12899 (2010)
  48. A. E. Patrakov, R. F. Fink, K. Fink, T. C. Schmidt, B. Engels
    Density-functional study on the migration of Cd and Te adsorbates on the (001) surface of CdTe,
    Phys. Stat. Sol. B 247, 937 (2010)
  49. D. Coucouvanis, A. R. Paital, Q. Zhang, N. Lehnert, R. Ahlrichs, K. Fink, D. Fenske, A. K. Powell, Y. Lan
    Synthesis, electronic structure, and structural characterization of the new ‚non-innocent’ 4,5-dithio-catecholate ligands, ist metal complexes, and their oxidized 4,5-dithio-o-quinone derivatives,
    Inorg. Chem. 48, 8830 (2009)
  50. I. Schmitt, K. Fink, V. Staemmler
    The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. I. A single Cu atom on the polar surfaces of ZnO,
    Phys. Chem. Chem. Phys. 11, 11196 (2009)
  51. A. Eichhöfer, J. Olkowska–Oetzela, V. Mereacre, K. Fink, D. Fenske, A. Powell
    Synthesis and Structure of an `Iron doped´ Copper Selenide Cluster Molecule [Cu30Fe2Se6(SePh)24(dppm)4],
    Inorganic Chemistry 48, 8977 (2009)
  52. F. Schramm, V. Meded, H. Fliegl, K. Fink, O. Fuhr, Z. Qu, W. Klopper, S. Finn, T. E. Keyes, M. Ruben,
    Expanding the coordination cage: A ruthenium (II)-polypyridine complex exhibiting extremely high room temperature quantum yields under ambient conditions,
    Inorg. Chem. 48, 5677 (2009)
  53. H. Fliegl, K. Fink, W. Klopper, C. E. Anson, A. K. Powell, R. Clérac,
    Ab-initio study of the magnetic exchange coupling constants of a structural model of the oxygen evolving center in photosystem II,
    Phys. Chem. Chem. Phys. 11, 3900 (2009)
  54. I. Hegemann, A. Schwaebe, K. Fink
    Adsorption of single Cu atoms at differently stabilised polar ZnO surfaces: an ab initio study
    J. Comp. Chem. 29, 2302 (2008)
  55. K. Merz, M. Moreno, E. Löffler, L. Khodeir, A. Rittermeier, K. Fink, K. Kotsis, M. Muhler, M. Driess
    Lithium-Promoted Hydrogenation of Carbon Dioxide to Formates by Heterobimetallic Hydridozinc Alkoxide Clusters
    Chem. Commun.,73 (2008)
  56. A. E. Patrakov, R. F. Fink, K. Fink, B. Engels
    Model computations for Cd adsorption on the (001) surface of CdTe
    phys. stat. sol. (c) 4, 3191 (2007)
  57. K. von Haeften, K. Fink
    A quantum chemical approach towards the electronically excited states of helium clusters
    Eur. Phys. J. D43, 121 (2007)
  58. O. Hübner, K. Fink, W. Klopper
    The spin coupling in the diiron complex [Fe-2(hpdta)(H2O)(3)Cl]
    Phys. Chem. Chem. Phys. 9, 1911 (2007)
  59. K. Fink
    Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(000-1) surface and on the adsorption of H2,CO, and CO2 at these sites
    Phys. Chem. Chem. Phys. 8, 1482 (2006)
  60. K. Fink
    Ab initio cluster calculations of the magnetic properties of ZnO doped with transition metal ions
    Chem. Phys. 326, 297 (2006)
  61. V. Ischenko, S. Polarz, D. Grote, V. Stavarache, K. Fink, M. Driess
    ZnO nanoparticles with defects
    Adv. Funct. Mater. 15, 1945 (2005)
  62. K. Fink
    Ab initio cluster calculations for the absorption energies of F and F+ centers in bulk ZnO
    Phys. Chem. Chem. Phys. 7, 2999 (2005)
  63. M. Kurtz, J. Strunk, O. Hinrichsen, M. Muhler, K. Fink, B. Meyer, Ch. Wöll
    Aktive Zentren an Oxidoberflächen: Die ZnO-katalysierte Methanol-synthese
    Angew. Chem. 117, 2850 (2005)
  64. N. Doltsinis, K. Fink
    Comment on: Excitations in photoactive molecules from quantum Monte Carlo [J. Chem.  Phys. 121, 5836 (2004)]
    J. Chem. Phys. 122, 087101 (2005)
  65. V. Staemmler, K. Fink, B. Meyer, D. Marx, M. Kunat, S. Gil Girol, U. Burghaus, Ch. Wöll
    Stabilization of  Polar ZnO Surfaces: Validating Microscopic Models by Using CO as a Probe Molecule
    Phys. Rev. Lett. 90, 106102 (2003)
  66. S. Shi, Ch. Shi,  K. Fink, V. Staemmler
    An ab initio study of the adsorption of CO on a Zn4O4 cluster with wurtzite-like structure
    Chem. Phys. 287, 183 (2003)
  67. V. Staemmler, K. Fink
    An ab initio Cluster Study of the Magnetic Properties of the CoO(0001) Surface
    Chem. Phys. 278, 79 (2002)
  68. Ch. Kolczewski, K. Fink, V. Staemmler
    Ab initio Calculation of the Magnetic Exchange Coupling in Linear Oxo-Bridged Heterobinuclear Complexes of Titanium (III),
    Vanadium (III), and Chromium (III)
    Int. J. Quantum Chem. 76, 137 (2000)
  69. K. Fink, C. Wang, V. Staemmler
    Superexchange and Spin-Orbit Coupling in Chlorine-Bridged Binuclear Cobalt (II) Complexes
    Inorg. Chem. 38, 3847 (1999)
  70. K. Fink, C. Wang, V. Staemmler
    Ab initio Calculations of the Magnetic Exchange Coupling in Sulfur-Bridged Binuclear Ni(II) Complexes
    Int. J. Quantum Chem. 65, 633 (1997)
  71. Ch. Kolczewski, K. Fink, V. Staemmler, L. Neitsch
    Ab initio Calculation of Potential Energy Surfaces for the Three Lowest Triplet States (13A’’, 13A’, 23A’’) of PH(X,A)-He
    J. Chem. Phys. 106, 7637 (1997)
  72. J. Klinkmann, D. Cappus, K. Homann, T. Risse, A. Sandell, T. Porwol, H.-J. Freund, K. Fink, R. Fink, V. Staemmler
    Autoionization Spectroscopy of CO on Metal Oxide Surfaces
    J. Elec. Spectr. Relat. Phenom. 77, 155 (1996)
  73. C. Wang, K. Fink, V. Staemmler
    An ab initio Study of the Geometry Dependence of the Magnetic Exchange Coupling in Oxo-Bridged Binuclear
    Chromium (III) Complexes
    Chem. Phys. 201, 87 (1995)
  74. K. Fink, V. Staemmler
    Ab initio Calculations of the van der Waals Interactions in One- and Two-Dimensional Infinite Periodic Systems
    J. Chem. Phys. 103, 2603 (1995)
  75. C. Wang, K. Fink, V. Staemmler
    A Quantum Chemical ab initio Study of the Superexchange Coupling in Binuclear Oxygen-Bridged Ni(II) Complexes
    Chem. Phys. 192, 25 (1995)
  76. K. Fink, R. Fink, V. Staemmler
    Ab Initio Calculation of the Magnetic Exchange Coupling in Linear Oxo-Bridged Binuclear Complexes of Titanium (III),
    Vanadium (III), and Chromium (III)
    Inorg. Chem. 33, 6219 (1994)
  77. K. Hegemann, V. Staemmler, R. Fink
    Quantum Chemical ab initio Calculations for Excited States of F IV
    Z. Phys. D 27, 211 (1993)

Other Publications

  1. T. Bodenstein, K. Fink
    Theoretische Chemie 2016: Quantenchemie für Einzelmolekülmagnete
    Nachrichten aus der Chemie, 65, 339-342 (2017),
    DOI: 10.1002/nadc.20174060613