Dy Schiff Base Single Molecule Magnet Forming a Halogen Bonding Network: Experiment and Theory
Braun, J.; Pachl, C. F.; Schulze, M.; Tang, J.; Wernsdorfer, W.; Anson, C. E.; Fink, K.; Powell, A. K.
2026. Zeitschrift für anorganische und allgemeine Chemie, e70181. doi:10.1002/zaac.70181

A Gd-Dimer Benchmark Study: Is DFT an Accurate Method for the Prediction of Gadolinium Exchange Coupling Constants?
Pachl, C. F.; Braun, J.; Anson, C. E.; Fink, K.
2026. Magnetochemistry, 12 (6), Art.Nr: 67. doi:10.3390/magnetochemistry12060067

Ligand-field symmetry and magneto-optical correlations in a luminescent Dy( iii ) single-molecule magnet
Kuppusamy, S. K.; Pachl, C.; Jing, Z.; Paul, S.; Heinrich, B.; Fuhr, O.; Klyatskaya, S.; Wernsdorfer, W.; Powell, A. K.; Fink, K.; Ruben, M.
2026. Dalton Transactions, 55 (14), 5448–5465. doi:10.1039/d6dt00081a

Revisiting acene dimers: A comprehensive theoretical study of a less explored conformer
Matsokin, N. A.; Kalinin, M.; Buchwald, A.; Werner, H.-J.; Fink, R. F.; Fink, K.; Sharapa, D. I.
2026. The Journal of Chemical Physics, 164 (13). doi:10.1063/5.0324531

Multiscale kinetic model of ethylene oligomerization in Ni-NU-1000 metal-organic framework
Avdoshin, A.; Matsokin, N. A.; Huynh, T.-N.; Sharapa, D. I.; Fink, K.; Studt, F.; Wenzel, W.; Kozlowska, M.
2026. npj Computational Materials, 12 (1), 124. doi:10.1038/s41524-026-02044-7

Toward Understanding Prolate 4f Monomers: Numerical Predictions and Experimental Validation of Electronic Properties and Slow Relaxation in a Muffin-Shaped Er Complex
Arneth, J.; Pachl, C.; Greif, G.; Beier, B. G.; Roesky, P. W.; Fink, K.; Klingeler, R.
2026. Inorganic Chemistry, 65 (7), 3929–3939. doi:10.1021/acs.inorgchem.5c05241

Ethylene Dimerization on Ni-Supported NU-1000: A Comprehensive Theoretical Study
Huynh, T.-N.; Matsokin, N. A.; Studt, F.; Fink, K.; Sharapa, D. I.
2025. The Journal of Physical Chemistry C, 129 (51), 22377–22389. doi:10.1021/acs.jpcc.5c05954

Using a Radical Straitjacket to Enforce an Ultrashort Dy–Dy Distance and Thus Enhance Dipolar Interactions in a Dy Dimer
Carter, A. B.; Braun, J.; Bodenstein, T.; Pfleger, R. F.; Schulze, M.; Kriese, T.; Habermann, S. F. M.; Liu, D.; Al-Kahtani, A. A.; Moreno-Pineda, E.; Anson, C. E.; Wernsdorfer, W.; Chibotaru, L. F.; Fink, K.; Powell, A. K.
2025. Inorganic Chemistry, 64 (51), 25036–25043. doi:10.1021/acs.inorgchem.5c04406

An Unexpected Tetragonal Network of Seven-Connected Er 6 Clusters Stabilized by Multiple Halogen Bonds through Cooperative Effects
Braun, J.; Pachl, C.; Fuhr, O.; Kostakis, G. E.; Tang, J.; Anson, C. E.; Fink, K.; Powell, A. K.
2025. Crystal Growth & Design, 25 (16), 6593–6603. doi:10.1021/acs.cgd.5c00517

Order–Disorder Transitions in Cerium Hydrides, Manifested in Temperature-Dependent Raman Scattering Spectroscopy
Aziza, S.; Iimura, S.; Jin, C.; Fink, K.; Hayun, S.; Livneh, T.
2025. The Journal of Physical Chemistry C, 129 (37), 16826–16843. doi:10.1021/acs.jpcc.5c04145

Adsorption of CO on α‐Al2O3(0001): A combined experimental and computational study
Gojare, S.; Chen, S.; Chen, J.; Yu, Z.; Vazquez Quesada, J.; Pleßow, P.; Fink, K.; Wang, Y.
2025. ChemPhysChem. doi:10.1002/cphc.202401134

CO adsorption on CeO2(111): A CCSD(T) benchmark study using an embedded-cluster model
Vázquez Quesada, J.; Bernart, S.; Studt, F.; Wang, Y.; Fink, K.
2024. The Journal of Chemical Physics, 161 (22). doi:10.1063/5.0231189

PtH−: A Cuboctahedral Platinum Hydride Cluster Cage
Gojare, S.; Bumüller, D.; Kohaut, S.; Kraft, M.; Heiz, U.; Kappes, M. M.; Fink, K.; Schooss, D.
2024. ChemPhysChem, 25 (23). doi:10.1002/cphc.202400649

Unique Double and Triple Decker Arrangements of Rare‐Earth 9,10‐Diborataanthracene Complexes Featuring Single‐Molecule Magnet Characteristics
Uhlmann, C.; Münzfeld, L.; Hauser, A.; Ruan, T.-T.; Kumar Kuppusamy, S.; Jin, C.; Ruben, M.; Fink, K.; Moreno-Pineda, E.; Roesky, P. W.
2024. Angewandte Chemie - International Edition, 63 (17), Art.-Nr.: e202401372. doi:10.1002/anie.202401372

Experimental and computational study of the exchange interaction between the V(III) centers in the vanadium-cyclal dimer
Reiß, A.; Reimann, M. K.; Jin, C.; Wachter-Lehn, M.; Kremer, R. K.; Pöttgen, R.; Fink, K.; Klopper, W.; Feldmann, C.
2023. Dalton Transactions, 52 (46), 17389–17397. doi:10.1039/D3DT03243D

Cooperativity‐Driven Reactivity of a Dinuclear Copper Dimethylglyoxime Complex
Petrikat, R. I. I.; Steiger, S. T. T.; Barani, E.; Boden, P. J. J.; Huber, M. E. E.; Ringenberg, M. R. R.; Niedner-Schatteburg, G.; Fink, K.; Becker, S.
2023. Chemistry – A European Journal, 29 (22), Art.-Nr.: e202203438. doi:10.1002/chem.202203438

Multiscale Model of CVD Growth of Graphene on Cu(111) Surface
Esmaeilpour, M.; Bügel, P.; Fink, K.; Studt, F.; Wenzel, W.; Kozlowska, M.
2023. International Journal of Molecular Sciences, 24 (10), Art.-Nr.: 8563. doi:10.3390/ijms24108563

Molecular self-assembly of DBBA on Au(111) at room temperature
Schneider, S.; Bytyqi, K.; Kohaut, S.; Bügel, P.; Weinschenk, B.; Marz, M.; Kimouche, A.; Fink, K.; Hoffmann-Vogel, R.
2022. Physical Chemistry Chemical Physics, 24 (46), 28371–28380. doi:10.1039/D2CP02268K

Photocatalytic Reduction of CO by Highly Efficient Homogeneous Fe Catalyst based on 2,6‐Bis(1’,2’,3’‐triazolyl‐methyl)pyridine - Comparison with Analogues
Gracia, L. L.; Barani, E.; Braun, J.; Carter, A. B.; Fuhr, O.; Powell, A. K.; Fink, K.; Bizzarri, C.
2022. ChemCatChem, 14 (23), Art.-Nr.: e202201163. doi:10.1002/cctc.202201163

Wavefunction frozen-density embedding with one-dimensional periodicity: Electronic polarization effects from local perturbations
Wachter-Lehn, M. T.; Fink, K.; Höfener, S.
2022. The Journal of Chemical Physics, 157 (13), Art.Nr. 134109. doi:10.1063/5.0102267

Pt nanoparticles under oxidizing conditions – implications of particle size, adsorption sites and oxygen coverage on stability
Yohannes, A. G.; Fink, K.; Kondov, I.
2022. Nanoscale Advances, 4 (21), 4554–4569. doi:10.1039/D2NA00490A

Analytical Model of CVD Growth of Graphene on Cu(111) Surface
Popov, I.; Bügel, P.; Kozlowska, M.; Fink, K.; Studt, F.; Sharapa, D. I.
2022. Nanomaterials, 12 (17), Art.Nr. 2963. doi:10.3390/nano12172963

Electroluminescence from Single-Walled Carbon Nanotubes with Quantum Defects
Li, M.-K.; Riaz, A.; Wederhake, M.; Fink, K.; Saha, A.; Dehm, S.; He, X.; Schöppler, F.; Kappes, M. M.; Htoon, H.; Popov, V. N.; Doorn, S. K.; Hertel, T.; Hennrich, F.; Krupke, R.
2022. ACS Nano, 16 (8), 11742–11754. doi:10.1021/acsnano.2c03083

Structures of Small Platinum Cluster Anions Pt: Experiment and Theory
Bumüller, D.; Yohannes, A. G.; Kohaut, S.; Kondov, I.; Kappes, M. M.; Fink, K.; Schooss, D.
2022. The Journal of Physical Chemistry A, 126 (22), 3502–3510. doi:10.1021/acs.jpca.2c02142

The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State
Krstić, M.; Fink, K.; Sharapa, D. I.
2022. Molecules, 27 (3), Art.-Nr.: 912. doi:10.3390/molecules27030912

Asymmetrically Difunctionalized 1,1′-Ferrocenyl Metalloligands and Their Transition Metal Complexes
Wagner, H. E.; Frank, N.; Barani, E.; Anson, C. E.; Bayer, L.; Powell, A. K.; Fink, K.; Breher, F.
2022. European Journal of Inorganic Chemistry, 2022 (4), Art. Nr.: e202100898. doi:10.1002/ejic.202100898

Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets
Bodenstein, T.; Heimermann, A.; Fink, K.; Wüllen, C.
2022. ChemPhysChem, 23 (1), 933–944. doi:10.1002/cphc.202100648

Terminal Ligand and Packing Effects on Slow Relaxation in an Isostructural Set of [Dy(Hdapp)X]+ Single Molecule Magnets**
Pfleger, R. F.; Schlittenhardt, S.; Merkel, M. P.; Ruben, M.; Fink, K.; Anson, C. E.; Bendix, J.; Powell, A. K.
2021. Chemistry - A European Journal, 27 (61), 15086–15095. doi:10.1002/chem.202102918

Modelling peptide adsorption energies on gold surfaces with an effective implicit solvent and surface model
Suyetin, M.; Bag, S.; Anand, P.; Borkowska-Panek, M.; Gußmann, F.; Brieg, M.; Fink, K.; Wenzel, W.
2022. Journal of colloid and interface science, 605, 493–499. doi:10.1016/j.jcis.2021.07.090

Hetero-bimetallic Lanthanide-Coinage Metal Compounds Featuring Possible Metal-Metal Interactions in the Excited State
Dahlen, M.; Reinfandt, N.; Jin, C.; Gamer, M. T.; Fink, K.; Roesky, P. W.
2021. Chemistry - A European Journal, 27 (61), 15128–15136. doi:10.1002/chem.202102430

Erratum: “Formation and desorption of nickel hexafluoroacetylacetonate Ni(hfac)2 on a nickel oxide surface in atomic layer etching processes” [J. Vac. Sci. Technol. A 38, 052602 (2020)]
Basher, A. H.; Krstić, M.; Fink, K.; Ito, T.; Karahashi, K.; Wenzel, W.; Hamaguchi, S.
2021. Journal of vacuum science & technology / A, 39 (5), Art.-Nr.: 057001. doi:10.1116/6.0001319

Tuning the Coordination Geometry and Magnetic Relaxation of Co(II) Single-Ion Magnets by Varying the Ligand Substitutions
Peng, G.; Qian, Y.-F.; Wang, Z.-W.; Chen, Y.; Yadav, T.; Fink, K.; Ren, X.-M.
2021. Crystal growth & design, 21 (2), 1035–1044. doi:10.1021/acs.cgd.0c01372

Combining wavefunction frozen-density embedding with one-dimensional periodicity
Fink, K.; Höfener, S.
2021. Journal of Chemical Physics, 154 (10), Art.-Nr.: 104114. doi:10.1063/5.0041501

Formation and desorption of nickel hexafluoroacetylacetonate Ni(hfac) on a nickel oxide surface in atomic layer etching processes
Basher, A. H.; Krstić, M.; Fink, K.; Ito, T.; Karahashi, K.; Wenzel, W.; Hamaguchi, S.
2020. Journal of vacuum science & technology / A, 38 (5), Art.Nr. 052602. doi:10.1116/6.0000293

Di- and Tri-nuclear V and Cr Complexes of Dipyridyltriazoles: Ligand Rearrangements, Mixed Valency and Ferromagnetic Coupling
Rinck, J.; Kitchen, J. A.; Carter, A. B.; Lan, Y.; Anson, C. E.; Fink, K.; Brooker, S.; Powell, A. K.
2020. Frontiers in Chemistry, 8, Art.Nr. 540. doi:10.3389/fchem.2020.00540

Structural Evolution of Palladium Clusters Pd55––Pd147–: Transition to the Bulk
Kohaut, S.; Rapps, T.; Fink, K.; Schooss, D.
2019. The journal of physical chemistry <Washington, DC> / A, 123 (51), 10940–10946. doi:10.1021/acs.jpca.9b09369

Rational design of iron oxide binding peptide tags
Schwaminger, S. P.; Anand, P.; Borkowska-Panek, M.; Blank-Shim, S. A.; Fraga-García, P.; Fink, K.; Berensmeier, S.; Wenzel, W.
2019. Langmuir, 35 (25), 8472–8481. doi:10.1021/acs.langmuir.9b00729

Enantiopure Benzamidinate/Cyclooctatetraene Complexes of the Rare-Earth Elements: Synthesis, Structure, and Magnetism
He, M.; Chen, X.; Bodenstein, T.; Nyvang, A.; Schmidt, S. F. M.; Peng, Y.; Moreno-Pineda, E.; Ruben, M.; Fink, K.; Gamer, M. T.; Powell, A. K.; Roesky, P. W.
2018. Organometallics, 37 (21), 3708–3717. doi:10.1021/acs.organomet.8b00412

Mononuclear and dinuclear heteroleptic Cu(I) complexes based on pyridyl-triazole and DPEPhos with long-lived excited-state lifetimes
Bizzarri, C.; Arndt, A. P.; Kohaut, S.; Fink, K.; Nieger, M.
2018. Journal of organometallic chemistry, 871, 140–149. doi:10.1016/j.jorganchem.2018.07.013

Enhanced etching of tin-doped indium oxide due to surface modification by hydrogen ion injection
Li, H.; Karahashi, K.; Friederich, P.; Fink, K.; Fukasawa, M.; Hirata, A.; Nagahata, K.; Tatsumi, T.; Wenzel, W.; Hamaguchi, S.
2018. Japanese journal of applied physics, 57 (6), Art.Nr. 06JC05. doi:10.7567/JJAP.57.06JC05

Gas-Phase Ion Chemistry of Metalloporphyrin Anions with Molecular Oxygen: Probing the Influence of the Oxidation and Spin State of the Central Transition Metal by Experiment and Theory
Archipov, T.; Kirkland, J. K.; Vogiatzis, K. D.; Steiner, A.; Niedner-Schatteburg, G.; Weis, P.; Fink, K.; Hampe, O.; Kappes, M. M.
2018. The journal of physical chemistry <Washington, DC> / A, 122 (17), 4357–4365. doi:10.1021/acs.jpca.8b01715

Photodissociation of Free Metalloporphyrin Dimer Multianions
Jäger, P.; Brendle, K.; Schneider, E.; Kohaut, S.; Armbruster, M. K.; Fink, K.; Weis, P.; Kappes, M. M.
2018. The journal of physical chemistry <Washington, DC> / A, 122 (11), 2974–2982. doi:10.1021/acs.jpca.8b00641

Experimental characterization and simulation of amino acid and peptide interactions with inorganic materials
Schwaminger, S.; Blank-Shim, S. A.; Borkowska-Panek, M.; Anand, P.; Fraga-García, P.; Fink, K.; Wenzel, W.; Berensmeier, S.
2018. Engineering in life sciences, 18 (2), 84–100. doi:10.1002/elsc.201700019

Exploiting Synergies in Catalysis and Gas Sensing using Noble Metal-Loaded Oxide Composites
Müller, S. A.; Degler, D.; Feldmann, C.; Türk, M.; Moos, R.; Fink, K.; Studt, F.; Gerthsen, D.; Barsan, N.; Grunwaldt, J.-D.
2018. ChemCatChem, 10 (5), 864–880. doi:10.1002/cctc.201701545

Binding patterns of homo-peptides on bare magnetic nanoparticles: insights into environmental dependence
Blank-Shim, S. A.; Schwaminger, S. P.; Borkowska-Panek, M.; Anand, P.; Yamin, P.; Fraga-García, P.; Fink, K.; Wenzel, W.; Berensmeier, S.
2017. Scientific reports, 7 (1), 14047. doi:10.1038/s41598-017-13928-6

Defects as Color Centers : The Apparent Color of Metal–Organic Frameworks Containing Cu-Based Paddle-Wheel Units
Müller, K.; Fink, K.; Schöttner, L.; Koenig, M.; Heinke, L.; Wöll, C.
2017. ACS applied materials & interfaces, 9 (42), 37463–37467. doi:10.1021/acsami.7b12045

Field-Induced Co(II) Single-Ion Magnets with mer-Directing Ligands but Ambiguous Coordination Geometry
Peng, Y.; Mereacre, V.; Anson, C. E.; Zhang, Y.; Bodenstein, T.; Fink, K.; Powell, A. K.
2017. Inorganic chemistry, 56 (11), 6056–6066. doi:10.1021/acs.inorgchem.6b02743

Metal Complexes of a Redox-Active [1]Phosphaferrocenophane : Structures, Electrochemistry and Redox-Induced Catalysis
Feyrer, A.; Armbruster, M. K.; Fink, K.; Breher, F.
2017. Chemistry - a European journal, 23 (31), 7402–7408. doi:10.1002/chem.201783162

Metal Complexes of a Redox-Active [1]Phosphaferrocenophane: Structures, Electrochemistry and Redox-Induced Catalysis
Feyrer, A.; Armbruster, M. K.; Fink, K.; Breher, F.
2017. Chemistry - a European journal, 23 (31), 7402–7408. doi:10.1002/chem.201700868

Effects of hydrogen ion irradiation on zinc oxide etching
Li, H.; Karahashi, K.; Friederich, P.; Fink, K.; Fukasawa, M.; Hirata, A.; Nagahata, K.; Tatsumi, T.; Wenzel, W.; Hamaguchi, S.
2017. Journal of vacuum science & technology / A, 35 (5), Art.Nr. 05C303. doi:10.1116/1.4982715

Magnetic anisotropy of a CoII single ion magnet with distorted trigonal prismatic coordination: theory and experiment
Peng, Y.; Bodenstein, T.; Fink, K.; Mereacre, V.; Anson, C. E.; Powell, A. K.
2016. Physical chemistry, chemical physics, 18 (43), 30135–30143. doi:10.1039/C6CP03157A

Divergent Coordination Chemistry: Parallel Synthesis of [2x2] Iron(II) Grid-Complex Tauto-Conformers
Schaefer, B.; Greisch, J.-F.; Faus, I.; Bodenstein, T.; Salitros, I.; Fuhr, O.; Fink, K.; Schuenemann, V.; Kappes, M. M.; Ruben, M.
2016. Angewandte Chemie / International edition, 55 (36), 10881–10885. doi:10.1002/anie.201603916

Toward On-and-Off Magnetism: Reversible Electrochemistry to Control Magnetic Phase Transitions in Spinel Ferrites
Dasgupta, S.; Das, B.; Li, Q.; Wang, D.; Baby, T. T.; Indris, S.; Knapp, M.; Ehrenberg, H.; Fink, K.; Kruk, R.; Hahn, H.
2016. Advanced functional materials, 26 (41), 7507–7515. doi:10.1002/adfm.201603411

A fascinating multifaceted redox-Active chelating ligand: Introducing the: N, N ′-dimethyl-3,3′-biquinoxalinium "methylbiquinoxen" platform
Leblanc, N.; Sproules, S.; Fink, K.; Sanguinet, L.; Alévêque, O.; Levillain, E.; Rosa, P.; Powell, A. K.
2016. Chemical Science, 7 (6), 3820–3828. doi:10.1039/c5sc04904k

Q and Soret Band Photoexcitation of Isolated Palladium Porphyrin Tetraanions Leads to Delayed Emission of Nonthermal Electrons over Microsecond Time Scales
Jäger, P.; Brendle, K.; Schwarz, U.; Himmelsbach, M.; Armbruster, M. K.; Fink, K.; Weis, P.; Kappes, M. M.
2016. The journal of physical chemistry letters, 7 (7), 1167–1172. doi:10.1021/acs.jpclett.6b00407

Field-Induced Slow Magnetic Relaxation in the Ni(I) Complexes [NiCl(PPh₃)₂]·C₄H₈O and [Ni(N(SiMe₃)₂)(PPh₃)₂]
Lin, W.; Bodenstein, T.; Mereacre, V.; Fink, K.; Eichhöfer, A.
2016. Inorganic chemistry, 55 (5), 2091–2100. doi:10.1021/acs.inorgchem.5b02497

Carbon incorporation effects and reaction mechanism of FeOCl cathode materials for chloride ion batteries
Zhao, X.; Li, Q.; Yu, T.; Yang, M.; Fink, K.; Shen, X.
2016. Scientific Reports, 6, 19448. doi:10.1038/srep19448

Interaction of carboxylic acids with rutile TiO₂(110): IR-investigations of terephthalic and benzoic acid adsorbed on a single crystal substrate
Buchholz, M.; Xu, M.; Noei, H.; Weidler, P.; Nefedov, A.; Fink, K.; Wang, Y.; Wöll, C.
2016. Surface Science, 643, 117–123. doi:10.1016/j.susc.2015.08.006

[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
Schrenk, C.; Kubas, A.; Fink, K.; Schnepf, A.
2011. Angewandte Chemie - International Edition, 50, 7273–7277. doi:10.1002/anie.201102662

Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type
Gu, Z. G.; Heinke, L.; Wöll, C.; Neumann, T.; Wenzel, W.; Li, Q.; Fink, K.; Gordan, O. D.; Zahn, D. R. T.
2015. Applied physics letters, 107 (18), 183301/1–6. doi:10.1063/1.4934737

Ab initio study of the adsorption of small molecules on metal-organic frameworks with oxo-centered trimetallic building units: The role of the undercoordinated metal ion
Mavrandonakis, A.; Vogiatzis, K. D.; Boese, A. D.; Fink, K.; Heine, T.; Klopper, W.
2015. Inorganic chemistry, 54 (17), 8251–8263. doi:10.1021/acs.inorgchem.5b00689

Interfacial dominated ferromagnetism in nanograined ZnO : a μSr and DFT study
Tietze, T.; Audehm, P.; Chen, Y. C.; Schütz, G.; Straumal, B. B.; Protasova, S. G.; Mazilkin, A. A.; Straumal, P. B.; Prokscha, T.; Luetkens, H.; Salman, Z.; Suter, A.; Baretzky, B.; Fink, K.; Wenzel, W.; Danilov, D.; Goering, E.
2015. Scientific Reports, 5, 8871/1–6. doi:10.1038/srep08871

Band-gap engineering with a twist: Formation of intercalant superlattices in twisted graphene bilayers
Symalla, F.; Shallcross, S.; Beljakov, I.; Fink, K.; Wenzel, W.; Meded, V.
2015. Physical review / B, 91, 205412/1–7. doi:10.1103/PhysRevB.91.205412

Bi- and trimetallic rare-earth-palladium complexes ligated by phosphinoamides
Völcker, F.; Mück, F. M.; Vogiatzis, D.; Fink, K.; Roesky, P. W.
2015. Chemical communications, 51, 11761–11764. doi:10.1039/C5CC03944D

Tris(3,5-dimethylpyrazolyl)methane-based heterobimetallic complexes that contain Zn- And Cd-transition-metal bonds: Synthesis, structures, and quantum chemical calculations
Meyer, J.; Gonzalez-Gallardo, S.; Hohnstein, S.; Garnier, D.; Armbruster, M. K.; Fink, K.; Klopper, W.; Breher, F.
2015. Chemistry - a European journal, 21 (7), 2905–2914. doi:10.1002/chem.201405397

Charge density analysis of 2-methyl-4-nitro-1-phenyl-1 H-imidazole-5- carbonitrile: An experimental and theoretical study of C-N ... C-N interactions
Paul, A.; Kubicki, M.; Kubas, A.; Jelsch, C.; Fink, K.; Lecomte, C.
2011. The journal of physical chemistry <Washington, DC> / A, 115 (45), 12941–12952. doi:10.1021/jp204067z

Anwendung des oberflächenwissenschaftlichen Ansatzes auf Reaktionen an Oxidpulvern : die Bedeutung der IR‐Spektroskopie
Xu, M.; Noei, H.; Fink, K.; Muhler, M.; Wang, Y.; Wöll, C.
2012. Angewandte Chemie, 124 (19), 4810–4813. doi:10.1002/ange.201200585

Catalytic subsurface etching of nanoscale channels in graphite
Lukas, M.; Meded, V.; Vijayaraghavan, A.; Song, L.; Ajayan, P. M.; Fink, K.; Wenzel, W.; Krupke, R.
2013. Nature Communications, 4, 1379. doi:10.1038/ncomms2399

A Tripodal Molecule on a Gold Surface: Orientation-Dependent Coupling and Electronic Properties of the Molecular Legs
Lukas, M.; Dössel, K.; Schramm, A.; Fuhr, O.; Stroh, C.; Mayor, M.; Fink, K.; Löhneysen, H. von
2013. ACS nano, 7 (7), 6170–6180. doi:10.1021/nn4020505

Switching of a coupled spin pair in a single-molecule junction
Wagner, S.; Kisslinger, F.; Ballmann, S.; Schramm, F.; Chandrasekar, R.; Bodenstein, T.; Fuhr, O.; Secker, D.; Fink, K.; Ruben, M.; Weber, H. B.
2013. Nature Nanotechnology, 8 (8), 575–579. doi:10.1038/nnano.2013.133

Magnetic anisotropy of graphene quantum dots decorated with a ruthenium adatom
Beljakov, I.; Meded, V.; Symalla, F.; Fink, K.; Shallcross, S.; Wenzel, W.
2013. Beilstein journal of nanotechnology, 4 (1), 441–445. doi:10.3762/bjnano.4.51

A modified CAS-CI approach for an efficient calculation of magnetic exchange coupling constants
Fink, K.; Staemmler, V.
2013. Molecular Physics, 111 (16-17), 2594–2605. doi:10.1080/00268976.2013.804961

The interaction of formic acid with zinc oxide: A combined experimental and theoretical study on single crystal and powder samples
Buchholz, M.; Li, Q.; Noei, H.; Nefedov, A.; Wang, Y.; Muhler, M.; Fink, K.; Wöll, C.
2015. Topics in catalysis, 58 (2-3), 174–183. doi:10.1007/s11244-014-0356-7

Cu(II)- and Mn(III)-porphyrin-derived oligomeric multianions: Structures and photoelectron spectra
Schwarz, U.; Vonderach, M.; Armbruster, M. K.; Fink, K.; Kappes, M. M.; Weis, P.
2014. The journal of physical chemistry <Washington, DC> / A, 118 (2), 369–379. doi:10.1021/jp411149e

Magnesium anode for cloride ion batteries
Zhao, X.; Li, Q.; Zhao-Karger, Z.; Gao, P.; Fink, K.; Shen, X.; Fichtner, M.
2014. ACS applied materials & interfaces, 6, 10997–11000. doi:10.1021/am503079e

Trinuclear early/late-transition-metal thiolate
Eichhöfer, A.; Andrushko, V.; Bodenstein, T.; Fink, K.
2014. European Journal of Inorganic Chemistry, 3510–3520. doi:10.1002/ejic.201402069

Spin-crossover and massive anisotropy switching of 5d transition metal atoms on graphene nanoflakes
Beljakov, I.; Meded, V.; Symalla, F.; Fink, K.; Shallcross, S.; Ruben, M.; Wenzel, W.
2014. Nano letters, 14, 3364–3368. doi:10.1021/nl500872c

Electrical control over the Fe(II) spin crossover in a single molecule : Theory and experiment
Meded, V.; Bagrets, A.; Fink, K.; Chandrasekar, R.; Ruben, M.; Evers, F.; Bernand-Mantel, A.; Seldenthuis, J. S.; Beukman, A.; Van der Zant, H. S. J.
2011. Physical review / B, 83 (24), Art.Nr. 245415. doi:10.1103/PhysRevB.83.245415

Selective Coordination Bonding in Metallo-Supramolecular Systems on Surfaces
Langner, A.; Tait, S. L.; Lin, N.; Chandrasekar, R.; Meded, V.; Fink, K.; Ruben, M.; Kern, K.
2012. Angewandte Chemie / International edition, 51 (18), 4327–4331. doi:10.1002/anie.201108530

The Surface Science Approach for Understanding Reactions on Oxide Powders: The Importance of IR Spectroscopy
Xu, M.; Noei, H.; Fink, K.; Muhler, M.; Wang, Y.; Wöll, C.
2012. Angewandte Chemie - International Edition, 51 (19), 4731–4734. doi:10.1002/anie.201200585

Anwendung des oberflächenwissenschaftlichen Ansatzes auf Reaktionen an Oxidpulvern: die Bedeutung der IR-Spektroskopie
Xu, M.; Noei, H.; Fink, K.; Muhler, M.; Wang, Y.; Wöll, C.
2012. Angewandte Chemie, 124 (19), 4810–4813

Interkingdom Signaling: Integration, Conformation, and Orientation of N-Acyl-L-Homoserine Lactones in Supported Lipid Bilayers
Barth, C.; Jakubczyk, D.; Kubas, A.; Anastassacos, F.; Brenner-Weiss, G.; Fink, K.; Schepers, U.; Bräse, S.; Koelsch, P.
2012. Langmuir, 28 (22), 8456–8462. doi:10.1021/la301241s

Theoretical Approach Towards the Understanding of Asymmetric Additions of Dialkylzinc to Enals and Iminals Catalysed by [2.2]Paracyclophane-Based N,O-Ligands
Kubas, A.; Bräse, S.; Fink, K.
2012. Chemistry - a European journal, 18 (27), 8377–8385. doi:10.1002/chem.201103710

Deuterium labelled N-acyl-L-homoserine lactones (AHLs) - Inter-kingdom signalling molecules - synthesis, structural studies, interaction with model lipid membranes
Jakubczyk, D.; Barth, C.; Kubas, A.; Anastassacos, F.; Koelsch, P.; Fink, K.; Schepers, U.; Brenner-Weiß, G.; Bräse, S.
2012. Analytical and bioanalytical chemistry, 403 (2), 473–482. doi:10.1007/s00216-012-5839-4

[2.2]Paracyclophane derived bisphosphines for the activation of hydrogen by FLPs: application in domino hydrosilylation/hydrogenation of enones
Greb, L.; Ona-Burgos, P.; Kubas, A.; Falk, F. C.; Breher, F.; Fink, K.; Paradies, J.
2012. Dalton Transactions, 41 (30), 9056–9060. doi:10.1039/c2dt30374d

The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO
Hegemann, I.; Fink, K.; Staemmler, V.
2009. Physical Chemistry Chemical Physics, 11 (47), 11196–11206

Density-functional study on the migration of Cd and Te adsorbates on the (001) surface of CdTe
Patrakov, A. E.; Fink, R. F.; Fink, K.; Schmidt, T. C.; Engels, B.
2010. Physica Status Solidi (B), 247 (4), 937–944. doi:10.1002/pssb.201046080

Uniform π-system alignment in thin films of template-grown dicarbonitrile-oligophenyls
Klappenberger, F.; Kühne, D.; Marschall, M.; Neppl, S.; Krenner, W.; Nefedov, A.; Strunskus, T.; Fink, K.; Wöll, C.; Klyatskaya, S.; Fuhr, O.; Ruben, M.; Barth, J. V.
2011. Advanced Functional Materials, 21 (9), 1631–1642. doi:10.1002/adfm.201001940

Size and isotope effects of helium clusters and droplets: identification of surface and bulk-volume excitations
Haeften, K. von; Laarmann, T.; Wabnitz, H.; Möller, T.; Fink, K.
2011. The journal of physical chemistry <Washington, DC> / A, 115 (25), 7316–7326. doi:10.1021/jp2008489

Homoleptic 1-D Iron Selenolate Complexes—Synthesis, Structure, Magnetic and Thermal Behaviour of [Fe(SeR)₂] (R = Ph, Mes)
Eichhöfer, A.; Buth, G.; Dolci, F.; Fink, K.; Mole, R. A.; Wood, P. T.
2011. Dalton transactions, 40 (26), 7022–7032. doi:10.1039/c1dt10089k

How molecular oxygen binds to bis[trifluoroacetylacetonato(−1)]cobalt(II) : ab initio and density functional theory studies
Kubas, A.; Hartung, J.; Fink, K.
2011. Dalton transactions, 40 (42), 11289–11295. doi:10.1039/c1dt10724k

Expanding the coordination cage: A ruthenium(II)-polypyridine complex exhibiting extremely high quantum yields under ambient conditions
Schramm, F.; Meded, V.; Fliegl, H.; Fink, K.; Fuhr, O.; Qu, Z.; Klopper, W.; Finn, S.; Keyes, T. E.; Ruben, M.
2009. European journal of inorganic chemistry, 48 (13), 5677–5684. doi:10.1021/ic802040v

Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites
Vogiatzis, K. D.; Klopper, W.; Mavrandonakis, A.; Fink, K.
2011. ChemPhysChem, 12 (17), 3307–3319. doi:10.1002/cphc.201100559

NMR-spectroscopic and solid-state investigations of cometal-free asymmetric conjugate addition: a dinuclear paracyclophaneimine zinc methyl complex
Ay, S.; Ziegert, R. E.; Zhang, H.; Nieger, M.; Rissanen, K.; Fink, K.; Kubas, A.; Gschwind, R. M.; Bräse, S.
2010. Journal of the American Chemical Society, 132 (37), 12899–12905. doi:10.1021/ja1032502

Synthesis, Electronic Structure, and Structural Characterization of the New, "Non-Innocent" 4,5-Dithio-Catecholate Ligand, Its Metal Complexes, and Their Oxidized 4,5-Dithio-o-quinone Derivatives
Coucouvanis, D.; Paital, A. R.; Zhang, Q.; Lehnert, N.; Ahlrichs, R.; Fink, K.; Fenske, D.; Powel, A. K.; Lan, Y.
2009. Inorganic chemistry, 48 (18), 8830–8844. doi:10.1021/ic901002y

Synthesis and Structure of an "Iron-Doped" Copper Selenide Cluster Molecule : [Cu₃₀Fe₂Se₆(SePh)₂₄(dppm)₄]
Eichhöfer, A.; Olkowska-Oetzel, J.; Fenske, D.; Fink, K.; Mereacre, V.; Powell, A. K.; Buth, G.
2009. Inorganic chemistry, 48 (18), 8977–8984. doi:10.1021/ic900890n

[Sn₄Si{Si(SiMe₃)₃}₄{SiMe₃}₂]: eine Modellverbindung für den unerwarteten Übergang erster Ordnung eines Singulett-Biradikaloids zu einem klassisch gebundenen System
Schrenk, C.; Kubas, A.; Fink, K.; Schnepf, A.
2011. Angewandte Chemie, 123, 7411–7415. doi:10.1002/ange.201102662

The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces
Schmitt, I.; Fink, K.; Staemmler, V.
2009. Physical Chemistry Chemical Physics, 11, 11196–206. doi:10.1039/b907843f

Ab initio study of the magnetic exchange coupling constants of a structural model [CaMn₃sup(I)sup(I)sup(I)Mnsup(I)sup(I)] of the oxygen evolving center in photosystem II
Fliegl, H.; Fink, K.; Klopper, W.; Anson, C. E.; Powell, A. K.; Clerac, R.
2009. Physical chemistry, chemical physics, 11, 3900–3909. doi:10.1039/b819444k

Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: an ab initio study
Hegemann, I.; Schwaebe, A.; Fink, K.
2008. Journal of Computational Chemistry, 29, 2302–10. doi:10.1002/jcc.21043

Lithium-promoted hydrogenation of carbon dioxide to formates by heterobimetallic hydridozinc alkoxide clusters
Merz, K.; Moreno, M.; Löffler, E.; Khodeir, L.; Rittermeier, A.; Fink, K.; Kotsis, K.; Muhler, M.; Driess, M.
2008. Chemical Communications, (2008), 73–75. doi:10.1039/b714806b

Model computations for Cd adsorption on the (001) surface of CdTe
Patrakov, A. E.; Fink, R. F.; Fink, K.; Engels, B.
2007. Physica status solidi (c), 4, 3191–3203. doi:10.1002/pssc.200775415

The spin coupling in the diiron complex [Fe₂(hpdta)(H₂O)₃Cl]
Hübner, O.; Fink, K.; Klopper, W.
2007. Physical chemistry, chemical physics, 9, 1911–1920. doi:10.1039/b617670d

A quantum chemical approach towards the electronically excited states of helium clusters
Haeften, K. von; Fink, K.
2007. European Physical Journal D, 43, 121–24. doi:10.1140/epjd/e2007-00102-1