Recent publications (2018 - )

2022
- 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
- Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields
  Pausch, A.; Holzer, C.; Klopper, W.
  2022. Journal of Chemical Theory and Computation, 18 (6), 3747–3758. doi:10.1021/acs.jctc.2c00232
- Structures of Small Platinum Cluster Anions Pt $_{n}$ $^{-}$ : 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
- Infrared action spectroscopy of fundamental nitrilium ions: Protonated vinyl- and ethyl cyanide
  Thorwirth, S.; Asvany, O.; Harding, M. E.; Jusko, P.; McCarthy, M. C.; Brünken, S.; Schlemmer, S.
  2022. Journal of Molecular Spectroscopy, Art.-Nr.: 111615. doi:10.1016/J.JMS.2022.111615
- 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
- Photocatalytic Reduction of CO $_{2}$ by Highly Efficient Homogeneous Fe $^{I I}$ 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, Art.-Nr.: e202201163. doi:10.1002/cctc.202201163
- 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
- Experimental and theoretical evidence for low-lying excited states in [Cr $_{6}$ E $_{8}$ (PEt $_{3}$ ) $_{6}$ ] (E = S, Se, Te) cluster molecules
  Bügel, P.; Krummenacher, I.; Weigend, F.; Eichhöfer, A.
  2022. Dalton Transactions. doi:10.1039/d2dt01690g
- A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids
  Quesada, J. V.; Chmela, J.; Greisch, J.-F.; Klopper, W.; Harding, M. E.
  2022. Physical Chemistry Chemical Physics. doi:10.1039/D2CP01414A
- 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. doi:10.1021/acsnano.2c03083
- The He–H $_{3}$ $^{+}$ complex. II. Infrared predissociation spectrum and energy term diagram
  Salomon, T.; Brackertz, S.; Asvany, O.; Savić, I.; Gerlich, D.; Harding, M. E.; Lipparini, F.; Gauss, J.; Avoird, A., van der; Schlemmer, S.
  2022. The Journal of Chemical Physics, 156 (14), Artikel-Nr.: 144308. doi:10.1063/5.0087427
- The He–H $_{3}$ $^{+}$ complex. I. Vibration-rotation-tunneling states and transition probabilities
  Harding, M. E.; Lipparini, F.; Gauss, J.; Gerlich, D.; Schlemmer, S.; Avoird, A., van der
  2022. The Journal of Chemical Physics, 156 (14), Art.-Nr.: 144307. doi:10.1063/5.0087357
- Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP)
  Inanlou, S.; Cortés-Mejía, R.; Özdemir, A. D.; Höfener, S.; Klopper, W.; Wenzel, W.; Xie, W.; Elstner, M.
  2022. Physical chemistry, chemical physics, 24 (7), 4576–4587. doi:10.1039/D1CP04293A
- 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
- Introduction of plumbole to f-element chemistry
  Münzfeld, L.; Sun, X.; Schlittenhardt, S.; Schoo, C.; Hauser, A.; Gillhuber, S.; Weigend, F.; Ruben, M.; Roesky, P. W.
  2022. Chemical science. doi:10.1039/d1sc03805b
- 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
2021
- 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
- Versatile Heteroleptic Cu(I) Complexes Based on Quino(xa)-line-Triazole Ligands: from Visible-Light Absorption and Cooperativity to Luminescence and Photoredox Catalysis
  Bruschi, C.; Gui, X.; Salaeh-arae, N.; Barchi, T.; Fuhr, O.; Lebedkin, S.; Klopper, W.; Bizzarri, C.
  2021. European Journal of Inorganic Chemistry, 2021 (39), 4074–4084. doi:10.1002/ejic.202100653
- Bright Luminescence in Three Phases—A Combined Synthetic, Spectroscopic and Theoretical Approach
  Dahlen, M.; Hollesen, E. H.; Kehry, M.; Gamer, M. T.; Lebedkin, S.; Schooss, D.; Kappes, M. M.; Klopper, W.; Roesky, P. W.
  2021. Angewandte Chemie / International edition, 60 (43), 23365–23372. doi:10.1002/anie.202110043
- Bi- and trinuclear coinage metal complexes of a PNNP ligand featuring metallophilic interactions and an unusual charge separation
  Dahlen, M.; Kehry, M.; Lebedkin, S.; Kappes, M. M.; Klopper, W.; Roesky, P. W.
  2021. Dalton transactions, 50 (38), 13412–13420. doi:10.1039/d1dt02226a
- 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
- Near-Infrared Luminescence in Trinuclear Mixed-Metal Chalcogenolate Complexes of the Types [M $_{2}$ Ti(EPh) $_{6}$ (PPh $_{3}$ ) $_{2}$ ] (M = Cu, Ag; E = S, Se) and [Na(thf) $_{3}$ ] $_{2}$ [Ti(SPh) $_{6}$ ]
  Lebedkin, S.; Weigend, F.; Eichhöfer, A.
  2021. Inorganic chemistry, 60 (12), 8936–8945. doi:10.1021/acs.inorgchem.1c00829
- High-resolution infrared study of vinyl acetylene: The ν $_{13}$ (214 cm $^{- 1}$ ) and ν $_{18}$ (304 cm $^{- 1}$ ) fundamentals
  Endres, C. P.; Mellau, G. C.; Harding, M. E.; Martin-Drumel, M.-A.; Lichau, H.; Thorwirth, S.
  2021. Journal of molecular spectroscopy, 379, Art. Nr.: 111469. doi:10.1016/j.jms.2021.111469
- 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
- Planar Iron Hydride Nanoclusters: Combined Spectroscopic and Theoretical Insights into Structures and Building Principles
  Chakraborty, U.; Bügel, P.; Fritsch, L.; Weigend, F.; Bauer, M.; Jacobi von Wangelin, A.
  2021. ChemistryOpen, 10 (2), 265–271. doi:10.1002/open.202000307
- The GW/BSE Method in Magnetic Fields
  Holzer, C.; Pausch, A.; Klopper, W.
  2021. Frontiers in Chemistry, 9, 746162. doi:10.3389/fchem.2021.746162
- Molecular point groups and symmetry in external magnetic fields
  Pausch, A.; Gebele, M.; Klopper, W.
  2021. Journal of Chemical Physics, 155 (20), Art.-Nr.: 201101. doi:10.1063/5.0069859
- Terminal Ligand and Packing Effects on Slow Relaxation in an Isostructural Set of [Dy(H $_{2}$ dapp)X $_{2}$ ]+ 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
- Hyperfine-Resolved Near-Infrared Spectra of H $_{2}$ $^{17}$ O
  Melosso, M.; Diouf, M. L.; Bizzocchi, L.; Harding, M. E.; Cozijn, F. M. J.; Puzzarini, C.; Ubachs, W.
  2021. Journal of Physical Chemistry A, 125 (36), 7884–7890. doi:10.1021/acs.jpca.1c05681
- Chiral Resolution of Spin-Crossover Active Iron(II) [2x2] Grid Complexes
  Suryadevara, N.; Pausch, A.; Moreno-Pineda, E.; Mizuno, A.; Bürck, J.; Baksi, A.; Hochdörffer, T.; Šalitroš, I.; Ulrich, A. S.; Kappes, M. M.; Schünemann, V.; Klopper, W.; Ruben, M.
  2021. Chemistry - A European Journal, 27 (61), 15172–15180. doi:10.1002/chem.202101432
- 18-Crown-6 Coordinated Metal Halides with Bright Luminescence and Nonlinear Optical Effects
  Merzlyakova, E.; Wolf, S.; Lebedkin, S.; Bayarjargal, L.; Neumeier, B. L.; Bartenbach, D.; Holzer, C.; Klopper, W.; Winkler, B.; Kappes, M.; Feldmann, C.
  2021. Journal of the American Chemical Society, 143 (2), 798–804. doi:10.1021/jacs.0c09454
- Discovery of a size-record breaking green-emissive fluorophore: small, smaller, HINA
  Kang, R.; Talamini, L.; D’Este, E.; Estevão, B. M.; De Cola, L.; Klopper, W.; Biedermann, F.
  2021. Chemical science, 12 (4), 1392–1397. doi:10.1039/d0sc05557c
- Structures of Small Tantalum Cluster Anions: Experiment and Theory
  Kraft, M.; Flores, J. R.; Klopper, W.; Kappes, M. M.; Schooss, D.
  2021. Journal of Physical Chemistry A, 125 (15), 3135–3145. doi:10.1021/acs.jpca.1c01250
- 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
2020
- Formation and desorption of nickel hexafluoroacetylacetonate Ni(hfac) $_{2}$ 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
- The Arachno‐Zintl Ion (Sn $_{5}$ Sb $_{3}$ ) $^{3 -}$ and the Effects of Element Composition on the Structures of Isoelectronic Clusters: Another Facet of the Pseudo‐Element Concept
  Wilson, R. J.; Weigend, F.; Dehnen, S.
  2020. Angewandte Chemie / International edition, 59 (34), 14251–14255. doi:10.1002/anie.202002863
- Di- and Tri-nuclear V $^{I I I}$ and Cr $^{I I I}$ 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 Phase Transition of Ruthenium Cluster Hydrides
  Hehn, A.-S.; Bumüller, D.; Klopper, W.; Kappes, M. M.; Schooss, D.
  2020. The journal of physical chemistry <Washington, DC> / C, 124 (26), 14306–14315. doi:10.1021/acs.jpcc.0c01962
- Computation of Electromagnetic Properties of Molecular Ensembles
  Fernandez-Corbaton, I.; Beutel, D.; Rockstuhl, C.; Pausch, A.; Klopper, W.
  2020. ChemPhysChem, 21 (9), 878–887. doi:10.1002/cphc.202000072
- The first microsolvation step for furans: New experiments and benchmarking strategies
  Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G.; Bohle, F.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzer, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Krasowska, M.; Kröger, L. C.; Leonhard, K.; Mogren Al-Mogren, M.; Mouhib, H.; Neese, F.; Pereira, M. N.; Prakash, M.; Ulusoy, I. S.; Mata, R. A.; Suhm, M. A.; Schnell, M.
  2020. The journal of chemical physics, 152 (16), Art.Nr.: 164303. doi:10.1063/5.0004465
- An Efficient Coupled-Perturbed Kohn–Sham Implementation of NMR Chemical Shift Computations with Local Hybrid Functionals and Gauge-Including Atomic Orbitals
  Schattenberg, C. J.; Reiter, K.; Weigend, F.; Kaupp, M.
  2020. Journal of chemical theory and computation, 16 (2), 931–943. doi:10.1021/acs.jctc.9b00944
- Preparation and luminescence properties of a Mheterometallic coinage metal chalcogenide cluster
  Polgar, A. M.; Franzke, Y. J.; Lebedkin, S.; Weigend, F.; Corrigan, J. F.
  2020. Dalton transactions, 49 (3), 593–597. doi:10.1039/c9dt02669j
- A Series of Homoleptic Linear Trimethylsilylchalcogenido Cuprates, Argentates and Aurates Cat[Me $_{3}$ SiE-M-ESiMe $_{3}$ ] (M = Cu, Ag, Au; E = S, Se)
  Guschlbauer, J.; Vollgraff, T.; Xie, X.; Weigend, F.; Sundermeyer, J.
  2020. Inorganic chemistry, 59, 17565–17572. doi:10.1021/acs.inorgchem.0c02808
- Nuclear Spin-Spin Couplings: Efficient Evaluation of Exact Exchange and Extension to Local Hybrid Functionals
  Mack, F.; Schattenberg, C. J.; Kaupp, M.; Weigend, F.
  2020. The journal of physical chemistry <Washington, DC> / A, 124 (41), 8529–8539. doi:10.1021/acs.jpca.0c06897
- Stabilizing a metalloid Zn $_{12}$ unit within a polymetallide environment in [K $_{2}$ Zn $_{20}$ Bi $_{16}$ ] $^{6 -}$
  Eulenstein, A. R.; Franzke, Y. J.; Bügel, P.; Massa, W.; Weigend, F.; Dehnen, S.
  2020. Nature Communications, 11 (1), Art.-Nr.: 5122. doi:10.1038/s41467-020-18799-6
- Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations
  Franzke, Y. J.; Spiske, L.; Pollak, P.; Weigend, F.
  2020. Journal of chemical theory and computation, 16 (9), 5658–5674. doi:10.1021/acs.jctc.0c00546
- TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
  Balasubramani, S. G.; Chen, G. P.; Coriani, S.; Diedenhofen, M.; Frank, M. S.; Franzke, Y. J.; Furche, F.; Grotjahn, R.; Harding, M. E.; Hättig, C.; Hellweg, A.; Helmich-Paris, B.; Holzer, C.; Huniar, U.; Kaupp, M.; Marefat Khah, A.; Karbalaei Khani, S.; Müller, T.; Mack, F.; Nguyen, B. D.; Parker, S. M.; Perlt, E.; Rappoport, D.; Reiter, K.; Roy, S.; Rückert, M.; Schmitz, G.; Sierka, M.; Tapavicza, E.; Tew, D. P.; Wüllen, C. van; Voora, V. K.; Weigend, F.; Wodyński, A.; Yu, J. M.
  2020. The journal of chemical physics, 152 (18), Article: 184107. doi:10.1063/5.0004635
- Frequency-comb spectroscopy on pure quantum states of a single molecular ion
  Chou, C. W.; Collopy, A. L.; Kurz, C.; Lin, Y.; Harding, M. E.; Plessow, P. N.; Fortier, T.; Diddams, S.; Leibfried, D.; Leibrandt, D. R.
  2020. Science, 367 (6485), 1458–1461. doi:10.1126/science.aba3628
2019
- 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
- Enhancement of and interference among higher order multipole transitions in molecules near a plasmonic nanoantenna
  Rusak, E.; Straubel, J.; Gładysz, P.; Göddel, M.; Kędziorski, A.; Kühn, M.; Weigend, F.; Rockstuhl, C.; Słowik, K.
  2019. Nature Communications, 10 (1), Art. Nr.: 5775. doi:10.1038/s41467-019-13748-4
- Not Non-Coordinating at All: Coordination Compounds of the Cyclodimethylsiloxanes D $_{n}$ (D = Me $_{2}$ SiO; n = 6, 7) and Group 2 Metal Cations
  Dankert, F.; Weigend, F.; Hänisch, C. von
  2019. Inorganic chemistry, 58 (22), 15417–15422. doi:10.1021/acs.inorgchem.9b02519
- Low‐Valent Group 14 NHC‐Stabilized Phosphinidenide ate Complexes and NHC‐Stabilized K/P‐Clusters
  Balmer, M.; Weigend, F.; Hänisch, C. von
  2019. Chemistry - a European journal, 25 (19), 4914–4919. doi:10.1002/chem.201900348
- Tuning the Metal/Chalcogen Composition in Copper(I)–Chalcogenide Clusters with Cyclic (Alkyl)(amino)carbene Ligands
  Polgar, A. M.; Zhang, A.; Mack, F.; Weigend, F.; Lebedkin, S.; Stillman, M. J.; Corrigan, J. F.
  2019. Inorganic chemistry, 58 (5), 3338–3348. doi:10.1021/acs.inorgchem.8b03399
- Transition-Metal-Induced Rearrangement of [(PhSn) 4 S 6 ] Towards Ternary Cu I /Sn/S or Cu II /Sn/S Clusters
  Dornsiepen, E.; Weigend, F.; Dehnen, S.
  2019. Chemistry - a European journal, 25 (10), 2486–2490. doi:10.1002/chem.201806407
- Low-Valent Group 14 Phosphinidenide Complexes [({SIDipp}P)2M] Exhibit P–M pπ–pπ Interaction (M=Ge, Sn, Pb)
  Balmer, M.; Franzke, Y. J.; Weigend, F.; Hänisch, C.
  2019. Chemistry - a European journal, 26 (1), 192–197. doi:10.1002/chem.201905061
- Highly soluble fluorine containing Cu(i) AlkylPyrPhos TADF complexes
  Busch, J. M.; Zink, D. M.; Di Martino-Fumo, P.; Rehak, F. R.; Boden, P.; Steiger, S.; Fuhr, O.; Nieger, M.; Klopper, W.; Gerhards, M.; Bräse, S.
  2019. Dalton transactions, 48 (41), 15687–15698. doi:10.1039/c9dt02447f
- Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants
  Franzke, Y. J.; Treß, R.; Pazdera, T. M.; Weigend, F.
  2019. Physical chemistry, chemical physics, 21 (30), 16658–16664. doi:10.1039/c9cp02382h
- 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
- Magnetically Induced Current Densities in Toroidal Carbon Nanotubes
  Reiter, K.; Weigend, F.; Wirz, L. N.; Dimitrova, M.; Sundholm, D.
  2019. The journal of physical chemistry <Washington, DC> / C, 123 (24), 15354–15365. doi:10.1021/acs.jpcc.9b03769
- The coordination behavior of 2,3-bis(diphenylphosphino)maleic-phenylimide towards copper, silver, gold and palladium
  Wang, Y.; Eichhöfer, A.; Weigend, F.; Fenske, D.; Fuhr, O.
  2019. Dalton transactions, 48 (20), 6863–6871. doi:10.1039/c8dt05003a
- Size Matters: From Two-Dimensional Au $^{I}$ –Tl $^{I}$ Metallopolymers to Molecular Complexes by Simple Variation of the Steric Demand
  Seifert, T. P.; Knoefel, N. D.; Feuerstein, T. J.; Reiter, K.; Lebedkin, S.; Gamer, M. T.; Boukis, A. C.; Weigend, F.; Kappes, M. M.; Roesky, P. W.
  2019. Chemistry - a European journal, 25 (15), 3799–3808. doi:10.1002/chem.201805984
- NMR Shielding Tensors and Chemical Shifts in Scalar-Relativistic Local Exact Two-Component Theory
  Franzke, Y. J.; Weigend, F.
  2019. Journal of chemical theory and computation, 15 (2), 1028–1043. doi:10.1021/acs.jctc.8b01084
2018
- 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
- Bethe–Salpeter correlation energies of atoms and molecules
  Holzer, C.; Gui, X.; Harding, M. E.; Kresse, G.; Helgaker, T.; Klopper, W.
  2018. The journal of chemical physics, 149 (14), Art. Nr.: 144106. doi:10.1063/1.5047030
- A highly flexible molecule: The peculiar case of ethynyl isothiocyanate HCCNCS
  Sun, W.; Davis, R. L.; Thorwirth, S.; Harding, M. E.; Wijngaarden, J. van
  2018. The journal of chemical physics, 149 (10), Article: 104304. doi:10.1063/1.5048411
- The Identity of “Ternary” A/Tl/Pb or K/Tl/Bi Solid Mixtures and Binary Zintl Anions Isolated From Their Solutions
  Lichtenberger, N.; Franzke, Y. J.; Massa, W.; Weigend, F.; Dehnen, S.
  2018. Chemistry - a European journal, 24 (46), 12022–12030. doi:10.1002/chem.201802382
- High-Accuracy Extrapolated Ab Initio Thermochemistry of the NCN Radical
  Harding, M. E.; Olzmann, M.
  2018. Chemical physics letters, 706, 613–616. doi:10.1016/j.cplett.2018.06.047
- Equilibrium molecular structures of vinyl carbon chains: Vinyl acetylene, vinyl diacetylene, and vinyl cyanide
  Thorwirth, S.; Harding, M. E.; Dudek, J. B.; McCarthy, M. C.
  2018. Journal of molecular spectroscopy, 350, 10–17. doi:10.1016/j.jms.2018.05.001
- 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
- Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory
  Franzke, Y. J.; Middendorf, N.; Weigend, F.
  2018. The journal of chemical physics, 148 (10), Art. Nr.: 104110. doi:10.1063/1.5022153
- Vibronic Coupling Analysis of the Ligand-Centered Phosphorescence of Gas-Phase Gd(III) and Lu(III) 9-Oxophenalen-1-one Complexes
  Chmela, J.; Greisch, J.-F.; Harding, M. E.; Klopper, W.; Kappes, M. M.; Schooss, D.
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- Photodissociation of Free Metalloporphyrin Dimer Multianions
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- Experimental characterization and simulation of amino acid and peptide interactions with inorganic materials
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- [Co@Sn $_{6}$ Sb $_{6}$ ] $^{3 -}$ : Ein endohedraler 12-Atom-Cluster mit einem nicht-zentrierten inneren Atom
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- Mononuclear and dinuclear heteroleptic Cu(I) complexes based on pyridyl-triazole and DPEPhos with long-lived excited-state lifetimes
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- [Hg4Te8(Te2)4]8−: A Heavy Metal Porphyrinoid Embedded in a Lamellar Structure
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- Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency
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  2018. Journal of chemical theory and computation, 14 (1), 191–197. doi:10.1021/acs.jctc.7b01115
- Enhanced etching of tin-doped indium oxide due to surface modification by hydrogen ion injection
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- Multicomponent reactions provide key molecules for secret communication
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- Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules
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  2018. Molecular physics, 116 (12), 1523–1538. doi:10.1080/00268976.2018.1433336
- (Ge₂P₂) $^{2 -}$ : A binary analogue of P₄ as a precursor to the ternary cluster anion [Cd₃(Ge₃P)₃] $^{3 -}$
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  2018. Chemical communications, 54 (12), 1421–1424. doi:10.1039/c7cc08348c
- The Furan Microsolvation Blind Challenge for Quantum Chemical Methods : First steps
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- Exploiting Synergies in Catalysis and Gas Sensing using Noble Metal-Loaded Oxide Composites
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