Recent publications (2018 - )

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

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${}^{III}$ and Cr${}^{III}$ 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

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.; von Hänisch, C.
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

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.; van Wijngaarden, J.
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.
2018. The journal of physical chemistry <Washington, DC> / A, 122 (9), 2461–2467. doi:10.1021/acs.jpca.8b00006

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

Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency.
Reiter, K.; Mack, F.; Weigend, F.
2018. Journal of chemical theory and computation, 14 (1), 191–197. doi:10.1021/acs.jctc.7b01115

The Furan Microsolvation Blind Challenge for Quantum Chemical Methods : First steps.
Gottschalk, H. C.; Poblotzki, A.; Suhm, M. A.; Al-Mogren, M. M.; 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.; Kröger, L. C.; Leonhard, K.; Mouhib, H.; Neese, F.; Pereira, M. N.; Ulusoy, I. S.; Wuttke, A.; Mata, R. A.
2018. The journal of chemical physics, 148 (1), Art.Nr.: 014301. doi:10.1063/1.5009011

[Co@Sn${}_6$Sb${}_6$]${}^{3-}$: Ein endohedraler 12-Atom-Cluster mit einem nicht-zentrierten inneren Atom.
Wilson, R. J.; Hastreiter, F.; Reiter, K.; Büschelberger, P.; Wolf, R.; Gschwind, R.; Weigend, F.; Dehnen, S.
2018. Angewandte Chemie, 130 (47), 15585–15589. doi:10.1002/ange.201807180

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

[Hg4Te8(Te2)4]8−: A Heavy Metal Porphyrinoid Embedded in a Lamellar Structure.
Donsbach, C.; Reiter, K.; Sundholm, D.; Weigend, F.; Dehnen, S.
2018. Angewandte Chemie / International edition, 57 (28), 8770–8774. doi:10.1002/anie.201803233

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

Multicomponent reactions provide key molecules for secret communication.
Boukis, A. C.; Reiter, K.; Froelich, M.; Hofheinz, D.; Meier, M. A. R.
2018. Nature Communications, 9, Article no 1439. doi:10.1038/s41467-018-03784-x

Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules.
Chmela, J.; Harding, M. E.
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]${}^{3-}$.
Mitzinger, S.; Bandemehr, J.; Reiter, K.; McIndoe, J. S.; Xie, X.; Weigend, F.; Corrigan, J. F.; Dehnen, S.
2018. Chemical communications, 54 (12), 1421–1424. doi:10.1039/c7cc08348c

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