Publications

Molecular‐Metallic Binding Characteristics of the Intermetalloid f‐/p‐Block Cluster [(La@InBi)Bi]
Ramanantoanina, H.; Rienmüller, J.; Lohse, Y. R.; Rauwolf, N.; Kehry, M.; Reitz, C.; Reynolds, E. M.; Prüßmann, T.; Schacherl, B.; Saveleva, V. A.; Ekanayake, R. S. K.; Göttlicher, J.; Weinert, B.; Klopper, W.; Dehnen, S.; Vitova, T.
2025. Angewandte Chemie, 137 (37), Art.-Nr.: e202512019. doi:10.1002/ange.202512019

Molecular‐Metallic Binding Characteristics of the Intermetalloid f‐/p‐Block Cluster [(La@In₂Bi₁₁)₂Bi₂]⁶⁻
Ramanantoanina, H.; Rienmüller, J.; Lohse, Y. R.; Rauwolf, N.; Kehry, M.; Reitz, C.; Reynolds, E. M.; Prüßmann, T.; Schacherl, B.; Saveleva, V. A.; Ekanayake, R. S. K.; Göttlicher, J.; Weinert, B.; Klopper, W.; Dehnen, S.; Vitova, T.
2025. Angewandte Chemie International Edition, 64 (37), e202512019. doi:10.1002/anie.202512019

Terbium and Vanadium Metal Nanoparticles Reactive Starting Materials for Liquid‐Phase Syntheses
Reiß, A.; Appenzeller, A.; Baur, J. J.; Wenzel, J. O.; Popescu, R.; Beuthert, K.; Dehnen, S.; Eggeler, Y. M.; Breher, F.; Klopper, W.; Feldmann, C.
2025. Small, 21 (31), Art.-Nr.: 2503498. doi:10.1002/smll.202503498

Blue to yellow-emitting neutral Cu(I) complexes with μ-bridging 1,2,4-triazole: synthesis, photophysical characterization and DFT calculations
Ferraro, V.; Gan, X.; Rehak, F. R.; Ralle, P.; Nieger, M.; Steffen, A.; Klopper, W.; Bräse, S.
2025. New Journal of Chemistry, 49 (29), 12468–12475. doi:10.1039/D5NJ01056J

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

Dual Role of a Novel Heteroleptic Cu(I) Complex in Visible‐Light‐Driven CO₂ Reduction
Bruschi, C.; Gui, X.; Rauthe, P.; Fuhr, O.; Unterreiner, A.-N.; Klopper, W.; Bizzarri, C.
2024. Chemistry – A European Journal, 30 (44), e202400765. doi:10.1002/chem.202400765

A Digital Twin for a Chiral Sensing Platform
Nyman, M.; Garcia-Santiago, X.; Krstić, M.; Materne, L.; Fernandez-Corbaton, I.; Holzer, C.; Scott, P.; Wegener, M.; Klopper, W.; Rockstuhl, C.
2024. Laser & Photonics Reviews, 18 (6). doi:10.1002/lpor.202300967

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

From Mono- to Polynuclear 2-(Diphenylphosphino)pyridine-Based Cu(I) and Ag(I) Complexes: Synthesis, Structural Characterization, and DFT Calculations
Busch, J. M.; Rehak, F. R.; Ferraro, V.; Nieger, M.; Kemell, M.; Fuhr, O.; Klopper, W.; Bräse, S.
2024. ACS Omega, 9 (2), 2220–2233. doi:10.1021/acsomega.3c05755

Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta clusters as an example
Flores, J. R.; Schooß, D.; Klopper, W.
2024. Molecular Physics, Art.-Nr.: e2368719. doi:10.1080/00268976.2024.2368719

On the Spectroscopy of Phosphaalkynes: Millimeter- and Submillimeter-Wave Study of CHCP
Bonah, L.; Schlemmer, S.; Guillemin, J.-C.; Harding, M. E.; Thorwirth, S.
2024. The Journal of Physical Chemistry A, 128 (24), 4859–4866. doi:10.1021/acs.jpca.4c02566

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

Non-Palindromic C∧C∧P Platinum and Palladium Pincer Complexes Showing Intense Phosphorescence via Direct Spin-Forbidden S → T Excitation
Höhn, V.; Feuerstein, W.; Rehak, F. R.; Kehry, M.; Lebedkin, S.; Kappes, M. M.; Klopper, W.; Breher, F.
2023. Inorganic Chemistry, 62 (38), 15627–15640. doi:10.1021/acs.inorgchem.3c02339

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

Reaching strong absorption up to 700 nm with new benzo[ g ]quinoxaline-based heteroleptic copper( i ) complexes for light-harvesting applications
Bruschi, C.; Gui, X.; Fuhr, O.; Klopper, W.; Bizzarri, C.
2023. Dalton Transactions, 52 (23), 7809–7818. doi:10.1039/D3DT00902E

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

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

Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods
Humer, M.; Harding, M. E.; Schlipf, M.; Taheridehkordi, A.; Sukurma, Z.; Klopper, W.; Kresse, G.
2022. The Journal of Chemical Physics, 157 (19), Art.Nr. 194113. doi:10.1063/5.0124019

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

Experimental and theoretical evidence for low-lying excited states in [CrE(PEt)] (E = S, Se, Te) cluster molecules
Bügel, P.; Krummenacher, I.; Weigend, F.; Eichhöfer, A.
2022. Dalton Transactions, 51 (38), 14568–14580. doi:10.1039/d2dt01690g

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: 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, 386, 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

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

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, 24 (41), 25106–25117. 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, 16 (8), 11742–11754. doi:10.1021/acsnano.2c03083

The He–H 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 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, 13 (4), 945–954. 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

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

Highly Soluble Supertetrahedra upon Selective Partial Butylation of Chalcogenido Metalate Clusters in Ionic Liquids
Peters, B.; Stuhrmann, G.; Mack, F.; Weigend, F.; Dehnen, S.
2021. Angewandte Chemie, 133 (32), 17763–17769. doi:10.1002/ange.202104867

Determinant Factors of Three-Dimensional Aromaticity in Antiaromatic Cyclophanes
Kawashima, H.; Ukai, S.; Nozawa, R.; Fukui, N.; Fitzsimmons, G.; Kowalczyk, T.; Fliegl, H.; Shinokubo, H.
2021. Journal of the American Chemical Society, 143 (28), 10676–10685. doi:10.1021/jacs.1c04348

Near-Infrared Luminescence in Trinuclear Mixed-Metal Chalcogenolate Complexes of the Types [MTi(EPh)(PPh)] (M = Cu, Ag; E = S, Se) and [Na(thf)][Ti(SPh)]
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 (214 cm) and ν (304 cm) 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

Spatial Contributions to Nuclear Magnetic Shieldings
Jinger, R. K.; Fliegl, H.; Bast, R.; Dimitrova, M.; Lehtola, S.; Sundholm, D.
2021. The journal of physical chemistry <Washington, DC> / A, 125 (8), 1778–1786. doi:10.1021/acs.jpca.0c10884

Benchmarking Magnetizabilities with Recent Density Functionals
Lehtola, S.; Dimitrova, M.; Fliegl, H.; Sundholm, D.
2021. Journal of chemical theory and computation, 17 (3), 1457–1468. doi:10.1021/acs.jctc.0c01190

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

Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids
Fliegl, H.; Dimitrova, M.; Berger, R. J. F.; Sundholm, D.
2021. Chemistry, 3 (3), 1005–1021. doi:10.3390/chemistry3030072

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(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

Ontology modelling for materials science experiments
Alam, M.; Birkholz, H.; Dessì, D.; Eberl, C.; Fliegl, H.; Gumbsch, P.; Hartrott, P. von; Mädler, L.; Niebel, M.; Sack, H.; Thomas, A.
2021. SemanticsP&Ds 2021: Semantics Compound Volume 2021 ; Joint Proceedings of the Semantics co-located events: Poster&Demo track and Workshop on Ontology-Driven Conceptual Modelling of Digital Twins, co-located with Semantics 2021 ; Amsterdam and Online, September 6-9, 2021. Ed.: I. Tiddi, RWTH Aachen

Hyperfine-Resolved Near-Infrared Spectra of HO
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

Atom Exchange Versus Reconstruction: (GeAs) (x = 2, 3) as Building Blocks for the Supertetrahedral Zintl Cluster [Au(GeAs)(GeAs)]
Pan, F.; Guggolz, L.; Weigend, F.; Dehnen, S.
2020. Angewandte Chemie International Edition, 59 (38), 16638–16643. doi:10.1002/anie.202008108

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

The Arachno‐Zintl Ion (SnSb) 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, 132 (34), 14357–14361. doi:10.1002/ange.202002863

The Arachno‐Zintl Ion (SnSb) 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 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 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

Atom Exchange Versus Reconstruction: (GeAs) (x = 2, 3) as Building Blocks for the Supertetrahedral Zintl Cluster [Au(GeAs)(GeAs)]
Pan, F.; Guggolz, L.; Weigend, F.; Dehnen, S.
2020. Angewandte Chemie, 132 (38), 16781–16786. doi:10.1002/ange.202008108

The effect of anion complexation on the aromatic properties of aromatic and antiaromatic porphyrinoids
Valiev, R. R.; Valiulina, L. I.; Fliegl, H.; Sundholm, D.
2020. New journal of chemistry, 44 (47), 20643–20650. doi:10.1039/D0NJ04470A

A Series of Homoleptic Linear Trimethylsilylchalcogenido Cuprates, Argentates and Aurates Cat[MeSiE-M-ESiMe] (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 unit within a polymetallide environment in [KZnBi]
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

Tacticity dependence of single chain polymer folding
Danilov, D.; Sedghamiz, E.; Fliegl, H.; Frisch, H.; Barner-Kowollik, C.; Wenzel, W.
2020. Polymer chemistry, 11 (20), 3439–3445. doi:10.1039/d0py00133c

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

Three-dimensional aromaticity in an antiaromatic cyclophane
Nozawa, R.; Kim, J.; Oh, J.; Lamping, A.; Wang, Y.; Shimizu, S.; Hisaki, I.; Kowalczyk, T.; Fliegl, H.; Kim, D.; Shinokubo, H.
2019. Nature Communications, 10 (1), Article No.3576. doi:10.1038/s41467-019-11467-4

Not Non-Coordinating at All: Coordination Compounds of the Cyclodimethylsiloxanes D(D = MeSiO; 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

Ni(II) 10-Phosphacorrole: A Porphyrin Analogue Containing Phosphorus at the Meso Position
Omori, H.; Hiroto, S.; Takeda, Y.; Fliegl, H.; Minakata, S.; Shinokubo, H.
2019. Journal of the American Chemical Society, 141 (12), 4800–4805. doi:10.1021/jacs.8b13169

Transition-Metal-Induced Rearrangement of [(PhSn)S] Towards Ternary Cu/Sn/S or Cu/Sn/S
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

Calculation of vibrationally resolved absorption spectra of acenes and pyrene
Benkyi, I.; Tapavicza, E.; Fliegl, H.; Sundholm, D.
2019. Physical chemistry, chemical physics, 21 (37), 21094–21103. doi:10.1039/c9cp04178h

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 –Tl 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

[Co@SnSb]: An Off‐Center Endohedral 12‐Vertex Cluster
Wilson, R. J.; Hastreiter, F.; Reiter, K.; Büschelberger, P.; Wolf, R.; Gschwind, R. M.; Weigend, F.; Dehnen, S.
2018. Angewandte Chemie International Edition, 57 (47), 15359–15363. doi:10.1002/anie.201807180

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

[HgTe(Te)]: ein Schwermetall‐Porphyrinoid in einer lamellaren Struktur
Donsbach, C.; Reiter, K.; Sundholm, D.; Weigend, F.; Dehnen, S.
2018. Angewandte Chemie, 130 (28), 8906–8910. doi:10.1002/ange.201803233

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

[Co@SnSb]: 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

[HgTe(Te)]: 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

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

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) : A binary analogue of P₄ as a precursor to the ternary cluster anion [Cd₃(Ge₃P)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

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

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

A N-Heterocyclic Carbene-Stabilized Coinage Metal-Chalcogenide Framework with Tunable Optical Properties
Polgar, A. M.; Weigend, F.; Zhang, A.; Stillman, M. J.; Corrigan, J. F.
2017. Journal of the American Chemical Society, 139 (40), 14045–14048. doi:10.1021/jacs.7b09025

Synthesis and Optical Properties of [CuE(SnPh)(PPhEt)] (E = S, Se, Te) Cluster Molecules
Eichhöfer, A.; Kühn, M.; Lebedkin, S.; Kehry, M.; Kappes, M. M.; Weigend, F.
2017. Inorganic chemistry, 56 (15), 9330–9336. doi:10.1021/acs.inorgchem.7b01495

Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations
Pollak, P.; Weigend, F.
2017. Journal of chemical theory and computation, 13 (8), 3696–3705. doi:10.1021/acs.jctc.7b00593

An NHC-phosphinidenyl as a synthon for new group 13/15 compounds
Lemp, O.; Balmer, M.; Reiter, K.; Weigend, F.; Von Hänisch, C.
2017. Chemical communications, 53 (54), 7620–7623. doi:10.1039/c7cc04422d

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

Bis(6-methylene-2,2’-bipyridine)phenylphosphine : A Flexible Ligand for the Construction of Trinuclear Coinage-Metal Complexes
Schäfer, S.; Gamer, M. T.; Lebedkin, S.; Weigend, F.; Kappes, M. M.; Roesky, P. W.
2017. Chemistry - a European journal, 23 (50), 12198–12209. doi:10.1002/chem.201701091

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

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

Optical properties of trinuclear metal chalcogenolate complexes-room temperature NIR fluorescence in [CuTi(SPh)(PPh)]
Kühn, M.; Lebedkin, S.; Weigend, F.; Eichhöfer, A.
2017. Dalton transactions, 46 (5), 1502–1509. doi:10.1039/c6dt04287b

Vibrational circular dichroism spectra for large molecules and molecules with heavy elements
Reiter, K.; Kühn, M.; Weigend, F.
2017. The journal of chemical physics, 146 (5), Art. Nr.: 054102. doi:10.1063/1.4974897

The chemical space of PbN−nBin and (PbN−nBin)+: A systematic study for N = 3-13
Seifried, C.; Longo, L.; Pollak, P.; Weigend, F.
2017. The journal of chemical physics, 146 (3), Art. Nr.: 034304. doi:10.1063/1.4973838

Correlation of the structural information obtained for europium-chelate ensembles from gas-phase photoluminescence and ion-mobility spectroscopy with density-functional computations and ligand-field theory
Greisch, J.-F.; Chmela, J.; Harding, M. E.; Wunderlich, D.; Schäfer, B.; Ruben, M.; Klopper, W.; Schooss, D.; Kappes, M. M.
2017. Physical chemistry, chemical physics, 19 (8), 6105–6112. doi:10.1039/C6CP04656H

Coinage Metal Complexes of Bis-Alkynyl-Functionalized N-Heterocyclic Carbenes : Reactivity, Photophysical Properties, and Quantum Chemical Investigations
Kiefer, C.; Bestgen, S.; Gamer, M. T.; Kühn, M.; Lebedkin, S.; Weigend, F.; Kappes, M. M.; Roesky, P. W.
2017. Chemistry - a European journal, 23 (7), 1591–1603. doi:10.1002/chem.201604292

{[CuSnSb]}: Ein Dimer inhomogener Superatome
Wilson, R. J.; Broeckaert, L.; Spitzer, F.; Weigend, F.; Dehnen, S.
2016. Angewandte Chemie, 128 (39), 11950–11955. doi:10.1002/ange.201603455

A Controlled Route to a Luminescent 3 d10–5 d10 Sulfido Cluster Containing Unique AuCu2(μ3-S) Motifs
Polgar, A. M.; Khadka, C. B.; Azizpoor Fard, M.; Nikkel, B.; O’Donnell, T.; Neumann, T.; Lahring, K.; Thompson, K.; Cadogan, C.; Weigend, F.; Corrigan, J. F.
2016. Chemistry - a European journal, 22 (51), 18378–18382. doi:10.1002/chem.201604880

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

Modeling peptide adsorption on inorganic surfaces
Anand, P.; Borkowska-Panek, M.; Gußmann, F.; Fink, K.; Wenzel, W.
2016. Computational Methods in Systems Biology : 14th International Conference (CMSB), Cambridge, UK, September 21-23, 2016. Ed.: E. Bartocci, 339–340, Springer-Verlag

{[CuSn₅Sb₃]²⁻}₂: A Dimer of Inhomogeneous Superatoms
Wilson, R. J.; Broeckaert, L.; Spitzer, F.; Weigend, F.; Dehnen, S.
2016. Angewandte Chemie / International edition, 55 (39), 11775–11780. doi:10.1002/anie.201603455

A combined experimental and quantum chemical study on thallium(I) tris(pyrazolyl)methanide
Kuzu, I.; Baldes, A.; Weigend, F.; Breher, F.
2016. Polyhedron, 125, 74–79. doi:10.1016/j.poly.2016.09.017

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

Main Group Metal-Actinide Magnetic Coupling and Structural Response Upon U Inclusion into Bi, Tl/Bi, or Pb/Bi Cages
Lichtenberger, N.; Wilson, R. J.; Eulenstein, A. R.; Massa, W.; Clérac, R.; Weigend, F.; Dehnen, S.
2016. Journal of the American Chemical Society, 138 (29), 9033–9036. doi:10.1021/jacs.6b04363

Enhancing Electrochemiluminescence of Chalcogenide Clusters by Means of Mn Replacement
Hesari, M.; Turnbull, J.; Khadka, C. B.; Weigend, F.; Corrigan, J. F.; Ding, Z.
2016. Electrochimica acta, 210 (August), 79–86. doi:10.1016/j.electacta.2016.05.046

Quasi-Particle Self-Consistent GW for Molecules
Kaplan, F.; Harding, M. E.; Seiler, C.; Weigend, F.; Evers, F.; Setten, M. J. van
2016. Journal of Chemical Theory and Computation, 12 (6), 2528–2541. doi:10.1021/acs.jctc.5b01238

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

Gas-Phase Photoluminescence Characterization of Stoichiometrically Pure Nonanuclear Lanthanoid Hydroxo Complexes Comprising Europium or Gadolinium
Greisch, J.-F.; Chmela, J.; Harding, M. E.; Klopper, W.; Kappes, M. M.; Schooss, D.
2016. Inorganic chemistry, 55 (7), 3316–3323. doi:10.1021/acs.inorgchem.5b02510

Understanding of multimetallic cluster growth
Mitzinger, S.; Broeckaert, L.; Massa, W.; Weigend, F.; Dehnen, S.
2016. Nature Communications, 7, 10480. doi:10.1038/ncomms10480

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

Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes
Chmela, J.; Harding, M. E.; Matioszek, D.; Anson, C. E.; Breher, F.; Klopper, W.
2016. ChemPhysChem, 17 (1), 37–45. doi:10.1002/cphc.201500626

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

μ-PbSe: ein schweres CO-Homolog als ungewöhnlicher Ligand
Thiele, G.; Franzke, Y.; Weigend, F.; Dehnen, S.
2015. Angewandte Chemie, 127 (38), 11437–11442. doi:10.1002/ange.201504863

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

GW100 : Benchmarking G₀W₀ for molecular systems
Setten, M. J. van; Caruso, F.; Sharifzadeh, S.; Ren, X.; Scheffler, M.; Liu, F.; Lischner, J.; Lin, L.; Deslippe, J. R.; Louie, S. G.; Yang, C.; Weigend, F.; Neaton, J. B.; Evers, F.; Rinke, P.
2015. Journal of chemical theory and computation, 11 (12), 5665–5687. doi:10.1021/acs.jctc.5b00453

Off-diagonal self-energy terms and partially self-consistency in GW calculations for single molecules: Efficient implementation and quantitative effects on ionization potentials
Kaplan, F.; Weigend, F.; Evers, F.; Setten, M. J. van
2015. Journal of chemical theory and computation, 11 (11), 5152–5160. doi:10.1021/acs.jctc.5b00394

{μ-PbSe}: A heavy CO homologue as an unexpected ligand
Thiele, G.; Franzke, Y.; Weigend, F.; Dehnen, S.
2015. Angewandte Chemie / International edition, 54, 11283–11288. doi:10.1002/anie.201504863

Luminescence in phosphine-stabilized copper chalcogenide cluster molecules - A comparative study
Eichhöfer, A.; Buth, G.; LEbedkin, S.; Kühn, M.; Weigend, F.
2015. Inorganic chemistry, 54, 9413–9422. doi:10.1021/acs.inorgchem.5b01146

Activation enthalpies and entropies of the atropisomerization of substituted butyl-bridged biphenyls
Bihlmeier, A.; Rotzler, J.; Rickhaus, M.; Mayor, M.; Klopper, W.
2015. Physical chemistry, chemical physics, 17, 11165–11173. doi:10.1039/C4CP06009A

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

Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods
Krause, K.; Harding, M. E.; Klopper, W.
2015. Molecular Physics, 113, 1952–1960. doi:10.1080/00268976.2015.1025113

One-electron energies from the two-component GW method
Kühn, M.; Weigend, F.
2015. Journal of chemical theory and computation, 11 (3), 969–979. doi:10.1021/ct501069b

Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation
Kühn, M.; Weigend, F.
2015. The journal of chemical physics, 142 (3), 034116/1–9. doi:10.1063/1.4905829

[(Pb₆I₈){Mn(CO)₅}₆]²⁻: An octahedral (M₆X₈)-like cluster with inverted bonding
Wolf, S.; Reiter, K.; Weigend, F.; Klopper, W.; Feldmann, C.
2015. Inorganic chemistry, 54, 3989–3994. doi:10.1021/acs.inorgchem.5b00170

[V@GeAs] and [Nb@GeAs]: Encapsulation of electron-poor transition metal atoms
Mitzinger, S.; Broeckaert, L.; Massa, W.; Weigend, F.; Dehnen, S.
2015. Chemical communications, 51 (18), 3866–3869. doi:10.1039/c4cc10086g

Simple but effective: Thermally stable Cu-ESiMe3via NHC ligation
Fard, M. A.; Weigend, F.; Corrigan, J. F.
2015. Chemical communications, 51 (39), 8361–8364. doi:10.1039/c5cc00940e

The hyperfine structure in the rotational spectra of D₂¹⁷O and HD¹⁷O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen
Puzzarini, C.; Cazzoli, G.; Harding, M. E.; Vazquez, J.; Gauss, J.
2015. The journal of chemical physics, 142, 124308/1–9. doi:10.1063/1.4916068

Millimeter- and submillimeter-wave spectroscopy of disulfur dioxide, OSSO
Martin-Drumel, M. A.; Wijngaarden, J. van; Zingsheim, O.; Lewen, F.; Harding, M. E.; Schlemmer, S.; Thorwirth, S.
2015. Journal of molecular spectroscopy, 307, 33–39. doi:10.1016/j.jms.2014.11.007

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

Ionic-radius-driven selection of the main-group-metal cage for intermetalloid clusters [Ln@PbₓBi₁₄₋ₓ] and [Ln@PbBi] (x/q=7/4, 6/3; y/q=4/4, 3/3)
Ababei, R.; Massa, W.; Weinert, B.; Pollak, P.; Xie, X.; Clerac, R.; Weigend, F.; Dehnen, S.
2015. Chemistry - a European journal, 21, 386–394. doi:10.1002/chem.201404904

Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory
Vogiatzis, K. D.; Haunschild, R.; Klopper, W.
2014. Theoretical chemistry accounts, 133 (3), Art.Nr. 1446. doi:10.1007/s00214-014-1446-0

Turbomole
Furche, F.; Ahlrichs, R.; Hättig, C.; Klopper, W.; Sierka, M.; Weigend, F.
2014. Wiley interdisciplinary reviews / Computational Molecular Science, 4 (2), 91–100. doi:10.1002/wcms.1162

Characterization of nonanuclear europium and gadolinium complexes by gas-phase luminescence spectroscopy
Greisch, J.-F.; Harding, M. E.; Schäfer, B.; Ruben, M.; Klopper, W.; Kappes, M. M.; Schooss, D.
2014. The journal of physical chemistry letters, 5 (10), 1727–1731. doi:10.1021/jz500614x

Effect of proton substitution by alkali ions on the fluorescence emission of rhodamine B cations in the gas phase
Greisch, J.-F.; Harding, M. E.; Klopper, W.; Kappes, M. M.; Schooss, D.
2014. The journal of physical chemistry <Washington, DC> / A, 118 (21), 3787–3794. doi:10.1021/jp502833c

Oriented circular dichroism analysis of chiral surface-anchored metal-organic frameworks grown by liquid-phase epitaxy and upon loading with chiral guest compounds
Gu, Z.-G.; Bürck, J.; Bihlmeier, A.; Liu, J.; Shekhah, O.; Weidler, P. G.; Azucena, C.; Wang, Z.; Heissler, S.; Gliemann, H.; Klopper, W.; Ulrich, A. S.; Wöll, C.
2014. Chemistry - a European journal, 20 (32), 9879–9882. doi:10.1002/chem.201403524

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

Substitutional Photoluminescence Modulation in Adducts of an Europium Chelate with a Range of Alkali Metal Cations: a Gas-Phase Study
Greisch, J.-F.; Harding, M. E.; Schäfer, B.; Rotter, M.; Ruben, M.; Klopper, W.; Kappes, M. M.; Schooss, D.
2014. The journal of physical chemistry <Washington, DC> / A, 118 (1), 94–102. doi:10.1021/jp4086624

Phosphorescence lifetime of organic light-emitting diodes fromtwo-component time-dependent density functional theory
Kühn, M.; Weigend, F.
2014. The journal of chemical physics, 141, 224302/1–17. doi:10.1063/1.4902013

Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixed-metallic clusters
Weigend, F.
2014. The journal of chemical physics, 141, 134103/1–6. doi:10.1063/1.4896658

Superatomic orbitals under spin-orbit coupling
De-en, J.; Kühn, M.; Tang, Q.; Weigend, F.
2014. The journal of physical chemistry letters, 5, 3286–3289. doi:10.1021/jz501745z

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

Red-luminescent biphosphine stabilized ’Cu₁₂S₆’ cluster molecules
Yang, X. X.; Issac, I.; Lebedkin, S.; Kühn, M.; Weigend, F.; Fenske, D.; Fuhr, O.; Eichhöfer, A.
2014. Chemical communications, 50, 11043–11045. doi:10.1039/C4CC04702H

Reduction of rhenates(VII) with hydrogen chloride in alcohols: The structural aspects of the trans-tetrachloridomethoxidooxidorhenate(VI) products
Holynska, M.; Dehnen, S.; Weigend, F.; Lis, T.
2014. Inorganica chimica acta, 411, 26–29. doi:10.1016/j.ica.2013.11.010

Slow magnetic relaxation in trigonal-planar mononuclear Fe(II) and Co(II) bis(trimethylsilyl)amido complexes. A comparative study
Eichhöfer, A.; Lan, Y.; Mereacre, V.; Bodenstein, T.; Weigend, F.
2014. Inorganic chemistry, 53, 1962–1974. doi:10.1021/ic401677j

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

Ungewöhnliche 14-Elektronen-Fragmente [Pd(-BiPb)] als Pseudo-Bleiatome in closo-[Pd@PdPbBi]
Ababei, R.; Massa, W.; Harms, K.; Xie, X.; Weigend, F.; Dehnen, S.
2013. Angewandte Chemie, 125 (51), 13786–13790. doi:10.1002/ange.201307795

Benchmarking the lithium-thiophene complex
Harding, M. E.; Klopper, W.
2013. ChemPhysChem, 14 (4), 708–715. doi:10.1002/cphc.201200834

Intrinsic fluorescence properties of rhodamine cations in gas-phase: Triplet lifetimes and dispersed fluorescence spectra
Greisch, J.-F.; Harding, M. E.; Kordel, M.; Klopper, W.; Kappes, M. .. M.; Schooss, D.
2013. Physical chemistry, chemical physics, 15 (21), 8162–8170. doi:10.1039/c3cp44362k

A composite density fitting + numerical integration approximation for electron-repulsion integrals
Yachmenev, A.; Klopper, W.
2013. Molecular physics, 111 (9-11), 1129–1142. doi:10.1080/00268976.2013.800265

Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals
Harding, M. E.; Klopper, W.
2013. Molecular physics, 111 (16-17), 2585–2593. doi:10.1080/00268976.2013.829926

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

Electron tunneling from electronically excited states of isolated bisdisulizole-derived trianion chromophores following UV absorption
Winghart, M.-O.; Yang, J.-P.; Kühn, M.; Unterreiner, A.-N.; Wolf, T. J. A.; Dau, P. D.; Liu, H.-T.; Huang, D.-L.; Klopper, W.; Wang, L.-S.; Kappes, M. M.
2013. Physical chemistry, chemical physics, 15 (18), 6726–6736. doi:10.1039/c3cp50497b

An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
Peng, D.; Middendorf, N.; Weigend, F.; Reiher, M.
2013. Journal of Chemical Physics, 138 (18), 184105/1–14. doi:10.1063/1.4803693

Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to Au₂₀⁻
Baldes, A.; Weigend, F.
2013. Molecular physics, 111 (16-17), 2617–2624. doi:10.1080/00268976.2013.802037

Unusual 14-electron fragments [Pd(η-Bi_x as pseudo lead atoms in closo-[Pd@PdPbBi]
Ababei, R.; Massa, W.; Harms, K.; Xie, X.; Weigend, F.; Dehnen, S.
2013. Angewandte Chemie / International edition, 52 (51), 13544–13548. doi:10.1002/anie.201307795

Implementation of two-component time-dependent density functional theory in TURBOMOLE
Kühn, M.; Weigend, F.
2013. Journal of Chemical Theory and Computation, 9 (12), 5341–5348. doi:10.1021/ct400743r

Influence of vibrations on electron transport through nanoscale contacts
Bürkle, M.; Viljas, J. K.; Hellmuth, T. J.; Scheer, E.; Weigend, F.; Schön, G.; Pauly, F.
2013. Physica status solidi / B, 250 (11), 2468–2480. doi:10.1002/pssb.201350212

The bromine nuclear quadrupole moment revisited
Stopkowicz, S.; Cheng, L.; Harding, M. E.; Puzzarini, C.; Gauss, J.
2013. Molecular Physics, 111, 1382–1389. doi:10.1080/00268976.2013.796072

High-resolution spectroscopy of C₃ around 3 μm
Krieg, J.; Lutter, V.; Endres, C. P.; Keppeler, I. H.; Jensen, P.; Harding, M. E.; Vazquez, J.; Schlemmer, S.; Giesen, T. F.; Thorwirth, S.
2013. Journal of Physical Chemistry A, 117, 3332–3339. doi:10.1021/jp3119204

The GW-Method for Quantum Chemistry Applications : Theory and Implementation
Setten, M. J. van; Weigend, F.; Evers, F.
2013. Journal of chemical theory and computation, 9 (1), 232–246. doi:10.1021/ct300648t

Atropisomerization of di-para-substituted propyl-bridged biphenyl cyclophanes
Rotzler, J.; Gsellinger, H.; Bihlmeier, A.; Gantenbein, M.; Vonlanthen, D.; Häussinger, D.; Klopper, W.; Mayor, M.
2013. Organic & biomolecular chemistry, 11 (1), 110–118. doi:10.1039/c2ob26243f

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

Error-Balanced Segmented Contracted Basis Sets of Double-ζ to Quadruple-ζ Valence Quality for the Lanthanides
Gulde, R.; Pollak, P.; Weigend, F.
2012. Journal of chemical theory and computation, 8 (11), 4062–4068. doi:10.1021/ct300302u

Making practical use of the pseudo-element concept: an efficient way to ternary intermetalloid clusters by an isoelectronic Pb⁻-Bi combination
Ababei, R.; Heine, J.; Holynska, M.; Thiele, G.; Weinert, B.; Xie, X.; Weigend, F.; Dehnen, S.
2012. Chemical Communications, 48 (92), 11295–11297. doi:10.1039/c2cc35318k

Zinc Chalcogenolate Complexes as Precursors to ZnE and Mn/ZnE (E = S, Se) Clusters
Khadka Chhatra, B.; Eichhofer, A.; Weigend, F.; Corrigan, J.
2012. Inorganic chemistry, 51 (5), 2747–2756. doi:10.1021/ic200307g

Seminumerical calculation of the Hartree-Fock exchange matrix: application to two-component procedures and efficient evaluation of local hybrid density functionals
Plessow, P.; Weigend, F.
2012. Journal of computational chemistry, 33 (7), 810–816. doi:10.1002/jcc.22901

Structures of small bismuth cluster cations
Kelting, R.; Baldes, A.; Schwarz, U.; Rapps, T.; Schooss, D.; Weis, P.; Neiss, C.; Weigend, F.; Kappes, M. M.
2012. Journal of chemical physics, 136 (15), 154309. doi:10.1063/1.3703014

Probing the Influence of Size and Composition on the Photoelectron Spectra of Cadmium Chalcogenide Cluster Dianions
Matheis, K.; Eichhöfer, A.; Weigend, F.; Ehrler, O. T.; Hampe, O.; Kappes, M. M.
2012. Journal of physical chemistry / C, 116 (25), 13800–13809. doi:10.1021/jp303048u

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

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

Paracyclophanediyldiphosphane Complexes of Gold
Sarcher, C.; Luehl, A.; Falk, F. C.; Lebedkin, S.; Kühn, M.; Wang, C.; Paradies, J.; Kappes, M. M.; Klopper, W.; Roesky, P. W.
2012. European journal of inorganic chemistry, 2012 (31), 5033–5042. doi:10.1002/ejic.201200751

[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

High-accuracy extrapolated ab initio thermochemistry of the vinyl, allyl, and vinoxy radicals
Tabor, D. P.; Harding, M. E.; Ichino, T.; Stanton, J. F.
2012. Journal of Physical Chemistry A, 116, 7668–7676. doi:10.1021/jp302527n

Subtle impact of atomic ratio, charge and Lewis basicity on structure selection and stability: The Zintl anion [(La @ In₂Bi₁₁)(μ-Bi)₂(La@In₂Bi₁₁)]⁶⁻
Weinert, B.; Weigend, F.; Dehnen, S.
2012. Chemistry - a European journal, 18, 13589–13595. doi:10.1002/chem.201202369

[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

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

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

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

Interference-corrected explicitly-correlated second-order perturbation theory
Vogiatzis, K. D.; Barnes, E. C.; Klopper, W.
2011. Chemical physics letters, 503 (1-3), 157–161. doi:10.1016/j.cplett.2010.12.065

The formal combination of three singlet biradicaloid entities to a singlet hexaradicaloid metalloid Ge₁₄[Si(SiMe₃)₃]₅[Li(THF)₂]₃ cluster
Schenk, C.; Kracke, A.; Fink, A.; Kubas, A.; Klopper, W.; Neumaier, M.; Schnöckel, H.; Schnepf, A.
2011. Journal of the American Chemical Society, 133 (8), 2518–2524. doi:10.1021/ja107446z

Heating a bowl of single-molecule-soup: structure and desorption energetics of water-encapsulated open-cage [60] fullerenoid anions in gas-phase
Hampe, O.; Karpuschkin, T.; Vonderach, M.; Weis, P.; Yu, Y. M.; Gan, L. B.; Klopper, W.; Kappes, M. M.
2011. Physical chemistry, chemical physics, 13, 9818–9823. doi:10.1039/C1CP20307J

Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure
Baldes, A.; Klopper, W.; Šimunek, J.; Noga, J.; Weigend, F.
2011. Journal of computational chemistry, 32 (14), 3129–3134. doi:10.1002/jcc.21877

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

An experimental and theoretical study of novel luminescent di-, tri- and tetranuclear copper triazole complexes
Zink, D. M.; Grab, T.; Baumann, T.; Nieger, M.; Barnes, E. C.; Klopper, W.; Bräse, S.
2011. Organometallics, 30 (12), 3275–3283. doi:10.1021/om1011648

Phosphorescence energies of organic light-emitting diodes from spin-flip Tamm-Dancoff approximation time-dependent density functional theory
Kühn, M.; Weigend, F.
2011. ChemPhysChem, 12 (17), 3331–3336. doi:10.1002/cphc.201100310

Jahn-Teller distortion versus spin-orbit splitting: symmetry of small heavy-metal atom clusters
Baldes, A.; Gulde, R.; Weigend, F.
2011. Journal of Cluster Science, 22 (3), 355–363. doi:10.1007/s10876-011-0379-1

Structures and properties of neutral gallium clusters: A theoretical investigation
Drebkov, N.; Weigend, F.; Ahlrichs, R.
2011. Journal of Chemical Physics, 135, 044314/1–7. doi:10.1063/1.3615501

[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

Observation and Interpretation of Structural Variety in Alkaline Earth Metal Derivatives of Diphosphanyldisiloxane
Kopecky, P.; Hänisch, C. v.; Weigend, F.; Kracke, A.
2010. European Journal of Inorganic Chemistry, 2010 (2), 258–265. doi:10.1002/ejic.200900725

1-D-Tin(II) phenylchalcogenolato complexes [Sn(EPh)₂] (E = S, Se, Te) – synthesis, structures, quantum chemical studies and thermal behaviour
Eichhöfer, A.; Jiang, J. J.; Sommer, H.; Weigend, F.; Fuhr, O.; Fenske, D.; Su, C. Y.; Buth, G.
2010. European Journal of Inorganic Chemistry, 2010 (3), 410–418. doi:10.1002/ejic.200900940

Quantum chemical treatments of metal clusters
Weigend, F.; Ahlrichs, R.
2010. Philosophical Transactions of the Royal Society / A, 368 (1915), 1245–1263. doi:10.1098/rsta.2009.0268

Bistrimethylsilylamide Transition-Metal Complexes as Starting Reagents in the Synthesis of Ternary Cd-Mn-Se Cluster Complexes
Eichhöfer, A.; Hampe, O.; Lebedkin, S.; Weigend, F.
2010. Inorganic Chemistry, 49 (16), 7331–7339. doi:10.1021/ic100310w

Chalcogen chemistry of group(IV) closo-dodecaborates, synthesis, theory and coordination chemistry
Dimmer, J. A.; Hornung, M.; Weigend, F.; Wesemann, L.
2010. Dalton Transactions, 39 (32), 7504–7512. doi:10.1039/c003042b

Segmented contracted basis sets for one- and two-component Dirac-Fock effective core potentials
Weigend, F.; Baldes, A.
2010. Journal of Chemical Physics, 133 (17), 174102. doi:10.1063/1.3495681

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

Ridge-Tile-like Chiral Topology: Synthesis, Resolution, and Complete Chiroptical Characterization of Enantiomers of Edge-Sharing Binuclear Square Planar Complexes of Ni(II) Bearing Achiral Ligands
Soloshonok, V. A.; Ono, T.; Ueki, H. E.; Vanthuyne, N.; Balaban, T. S.; Bürck, J.; Fliegl, H.; Klopper, W.; Naubron, J.-V.; Bui, T. T. T.; Drake, A. F.; Roussel, C.
2010. Journal of the American Chemical Society, 132 (30), 10477–10483. doi:10.1021/ja103296g

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

Aromatic pathways in twisted hexaphyrins
Fliegl, H.; Sundholm, D.; Taubert, S.; Pichierri, F.
2010. Journal of Physical Chemistry A, 114, 7153–7161. doi:10.1021/jp1021517

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

Partial double bond character in chalcogen compounds of stanna-closo-dodecaborate
Kirchmann, M.; Gädt, T.; Schappacher, F. M.; Poettgen, R.; Weigend, F.; Wesemann, L.
2009. Dalton transactions, (6), 1055–1062. doi:10.1039/b814936d

Approximated electron repulsion integrals : Cholesky decomposition versus resolution of the identity methods
Weigend, F.; Kattannek, M.; Ahlrichs, R.
2009. The journal of chemical physics, 130 (16), Art.Nr. 164106. doi:10.1063/1.3116103

Neutral and cationic main group element cages of germanium(II) with pyrazolyl ligands: solid state structures, DFT calculations and advanced solution NMR investigations
Krummenacher, I.; Fernandez, I.; Rüegger, H.; Weigend, F.; Breher, F.
2009. Dalton Transactions, 27, 5335–5347. doi:10.1039/b901711a

How Photoelectron Spectroscopy and Quantum Chemical Studies Can Help Understanding the Magnetic Properties of Molecules : An Example from the Class of Cu(II)-Bis(oxamato) Complexes
Bräuer, B.; Grobosch, M.; Knupfer, M.; Weigend, F.; Vaynzof, Y.; Kahn, A.; Rüffer, T.; Salvan, G.
2009. The journal of physical chemistry <Washington, DC> / B, 113 (30), 10051–10054. doi:10.1021/jp9019552

Synthesis, Crystal Structure and Bond Situation of [Co₇Se₇Cp₃(CO)₄] (Cp = Cyclopentadienyl)
Koenig, S.; Fenske, D.; Weigend, F.
2009. Zeitschrift für anorganische und allgemeine Chemie, 635 (13-14), 2288–2293. doi:10.1002/zaac.200900134

One-dimensional Cu(II) coordination polymers: Tuning the structure by modulating the "carboxylate arm" lengths of polycarboxylate ligands
Abuhmaiera, R.; Lan, Y.; Ako, A. M.; Kostakis, G. E.; Mavrandonakis, A.; Klopper, W.; Clérac, R.; Anson, C. E.; Powell, A. K.
2009. CrystEngComm, 11 (6), 1089–1096. doi:10.1039/b820834d

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

Magnetically induced current densities in aromatic, antiaromatic, homoaromatic, and nonaromatic hydrocarbons
Fliegl, H.; Sundholm, D.; Taubert, S.; Jusélius, J.; Klopper, W.
2009. Journal of chemical theory and computation, 113 (30), 8668–8676. doi:10.1021/jp9029776

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

An in-depth study on hydrogen-bonded 3-D frameworks possessing hydrophobic layers and hydrophilic pillars
Kostakis, G. E.; Mavrandonakis, A.; Abbas, G.; Klopper, W.; Schooss, D.; Lebedkin, S.; Lan, Y.; Powell, A. K.
2009. CrystEngComm, 11 (11), 2480–2487. doi:10.1039/b907030c

Coordination and oligomerisation of the siloxanephosphane cage compound [P₂{(SiMe₂)₂O}₃]
Hänisch, C. von; Weigend, F.; Hampe, O.; Stahl, S.
2009. Chemistry - A European Journal, 15, 9642–46. doi:10.1002/chem.200901775

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

Preferential pathways for light-trapping involving β-ligated chlorophylls
Balaban, T. S.; Braun, P.; Hättig, C.; Hellweg, A.; Kern, J.; Saenger, W.; Zouni, A.
2009. Biochimica et Biophysica Acta - Bioenergetics, 1787, 1254–65. doi:10.1016/j.bbabio.2009.05.010

Ab initio study of the interactions between CO₂ and N-containing organic heterocycles
Vogiatzis, K. D.; Mavrandonakis, A.; Klopper, W.; Froudakis, G. E.
2009. ChemPhysChem, 10 (2), 374–83. doi:10.1002/cphc.200800583

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

Non-IPR C₆₀ solids
Löffler, D.; Bajales, N.; Cudaj, M.; Weis, P.; Lebedkin, S.; Bihlmeier, A.; Tew, D. P.; Klopper, W.; Böttcher, A.; Kappes, M. M.
2009. The journal of chemical physics, 130 (16), Article no: 164705. doi:10.1063/1.3120287

Calculation of magnetically induced currents in hydrocarbon nanorings
Taubert, S.; Sundholm, D.; Juselius, J.; Klopper, W.; Fliegl, H.
2008. The journal of physical chemistry <Washington, DC> / A, 112, 13584–13592. doi:10.1021/jp805086q

Comment on Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum]
Tew, D. P.; Klopper, W.; Neiss, C.; Hättig, C.
2008. Physical chemistry, chemical physics, 10, 6325–6327. doi:10.1039/b811567b

First-principles study of single and multiple dihydrogen interaction with lithium containing Benzene molecules
Mavrandonakis, A.; Klopper, W.
2008. The journal of physical chemistry <Washington, DC> / C, 112 (30), 11580–11585. doi:10.1021/jp8021369

Heat of formation of the HOSO₂ radical from accurate quantum chemical calculations
Klopper, W.; Tew, D. P.; Gonzalez-Garcia, N.; Olzmann, M.
2008. The journal of chemical physics, 129 (11), Article no: 114308. doi:10.1063/1.2973637

Electron paramagnetic resonance and density-functional theory studies of Cu(II)-bis(oxamato) complexes
Bräuer, B.; Weigend, F.; Fittipaldi, M.; Gatteschi, D.; Reijerse, E. J.; Guerri, A.; Ciattini, S.; Salvan, G.; Rüffer, T.
2008. Inorganic Chemistry, 47, 6633–44. doi:10.1021/ic702460t

Accurate ab initio computation of thermochemical data for C₃Hₓ (x=0,...,4) species
Aguilera-Iparraguirre, J.; Böse, A. D.; Klopper, W.; Ruscic, B.
2008. Chemical physics, 346 (1-3), 56–68. doi:10.1016/j.chemphys.2008.01.057

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

Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods
Armbruster, M. K.; Weigend, F.; Wüllen, C. van; Klopper, W.
2008. Physical chemistry, chemical physics, 10 (13), 1748–1756. doi:10.1039/b717719d

Magnetic and optical properties of Cu(II) - bis(oxamato) complexes: combined quantum chemical density functional theory and vibrational spectroscopic studies
Bräuer, B.; Weigend, F.; Totti, F.; Zahn, D. R. T.; Rüffer, T.; Salvan, G.
2008. Journal of Physical Chemistry B, 112, 5585–93. doi:10.1021%2Fjp711506t

Comment on ’kinetics and mechanistic model for hydrogen spillover on bridged metal-organic frameworks’
Mavrandonakis, A.; Klopper, W.
2008. The journal of physical chemistry <Washington, DC> / C, 112 (8), 3152–3154. doi:10.1021/jp074758h

Unique manganese phosphorus complex with a Mn₅P₇ core: synthesis, molecular structure, and magnetic properties
Hänisch, C. von; Weigend, F.; Clerac, R.
2008. Inorganic Chemistry, 47, 1460–64. doi:10.1021%2Fic701694f

Binding energy and preferred adsorption sites of CO on gold and silver-gold cluster cations: adsorption kinetics and quantum chemical calculations
Neumaier, M.; Weigend, F.; Hampe, O.; Kappes, M. M.
2008. Faraday Discussions, 138, 393–406. doi:10.1039/b705043g

Hartree-Fock exchange fitting basis sets for H to Rn
Weigend, F.
2008. Journal of Computational Chemistry, 29, 167–75. doi:10.1002/jcc.20702

Basis set limit coupled cluster study of H-bonded systems and assessment of more approximate methods
Boese, A. D.; Martin, J. M. L.; Klopper, W.
2007. The journal of physical chemistry <Washington, DC> / A, 111 (43), 11122–11133. doi:10.1021/jp072431a

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

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

Spin density distribution in oxamato-type transition metal complexes
Bräuer, B.; Rüffer, T.; Kirmse, R.; Griebel, J.; Weigend, F.; Salvan, G.
2007. Polyhedron, 26, 1773–75. doi:10.1016/j.poly.2006.09.075

Silver aggregation caused by Stanna-closo-dodecaborate coordination: syntheses, solid-state structures and theoretical studies
Hagen, S.; Schubert, H.; Maichle-Mössmer, C.; Pantenburg, I.; Weigend, F.; Wesemann, L.
2007. Inorganic Chemistry, 46, 6775–84. doi:10.1021/ic700464d

Molecular hydrogen interaction with IRMOF-1: a multiscale theoretical study
Klontzas, E.; Mavrandonakis, A.; Froudakis, G. E.; Carissan, Y.; Klopper, W.
2007. The journal of physical chemistry <Washington, DC> / C, 111 (36), 13635–13640. doi:10.1021/jp075420q

Quantum chemistry calculations for molecules coupled to reservoirs: Formalism, implementation, and application to benzenedithiol
Arnold, A.; Weigend, F.; Evers, F.
2007. Journal of Chemical Physics, 126, 174101/1–14. doi:10.1063/1.2716664

Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
Tew, D. P.; Klopper, W.; Neiss, C.; Hättig, C.
2007. Physical Chemistry Chemical Physics, 9, 1921–30. doi:10.1039/b617230j

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

Stepwise synthesis and coordination compound of an inorganic cryptand
Hänisch, C. von; Hampe, O.; Weigend, F.; Stahl, S.
2007. Angewandte Chemie - International Edition, 46, 4775–79. doi:10.1002/anie.200604673

Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model
Neiss, C.; Hättig, C.
2007. Journal of Chemical Physics, 126, 154101/1–11. doi:10.1063/1.2716662

Interaction of dihydrogen with small and light molecules
Hübner, O.; Klopper, W.
2007. The journal of physical chemistry / A, 111 (12), 2426–2433. doi:10.1021/jp0677647

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
Hellweg, A.; Hättig, C.; Höfener, S.; Klopper, W.
2007. Theoretical chemistry accounts, 117 (4), 587–597. doi:10.1007/s00214-007-0250-5

Density-functional calculation of the quadrupole splitting in the ²³Na NMR spectrum of the ferric wheel Na@Fe₆(tea)₆⁺ for various broken-symmetry states of the Heisenberg spin model
Bischoff, F. A.; Hübner, O.; Klopper, W.; Schnelzer, L.; Pilawa, B.; Horvatic, M.; Berthier, C.
2007. The European physical journal / B, 55 (3), 229–235. doi:10.1140/epjb/e2007-00050-6

Spaltung der N ‐Dreifachbindung durch Ti: ein Weg zu molekularen Materialien für die N‐Aktivierung?
Himmel, H.-J.; Hübner, O.; Klopper, W.; Manceron, L.
2006. Angewandte Chemie, 118 (17), 2865–2868. doi:10.1002/ange.200503709

Femtosecond pump-probe photoelectron spectroscopy of isolated C negative ions
Ehrler, O. T.; Yang, J. P.; Hättig, C.; Unterreiner, A.-N.; Hippler, H.; Kappes, M. M.
2006. The journal of chemical physics, 125 (7), Art.Nr. 144704. doi:10.1063/1.2244557

Structural relaxation in charged metal surfaces and cluster ions
Weigend, F.; Evers, F.; Weissmüller, J.
2006. Small, 2 (12), 1497–1503. doi:10.1002/smll.200600232

Intramolecular charge-transfer mechanism in quinolidines: The role of the amino twist angle
Hättig, C.; Hellweg, A.; Köhn, A.
2006. Journal of the American Chemical Society, 128, 15672–82. doi:10.1021/ja0642010

Comment on ’A theoretical study of nanoporous organic molecules for hydrogen storage’ [Micropor. Mesopor. Mater. 89(2006) 138]
Hübner, O.; Fichtner, M.; Klopper, W.
2006. Microporous and mesoporous materials, 94 (1-3), 371–372. doi:10.1016/j.micromeso.2006.06.019

Basis-set extensions for two-component spin-orbit treatments of heavy elements
Armbruster, M. K.; Klopper, W.; Weigend, F.
2006. Physical chemistry, chemical physics, 8 (42), 4862–4865. doi:10.1039/b610211e

Reactions of mixed silver-gold cluster cations Agsub(m)Ausub(n)⁺(m+n=4,5,6) with CO: radiative association kinetics and density functional theory computations
Neumaier, M.; Weigend, F.; Hampe, O.; Kappes, M. M.
2006. Journal of Chemical Physics, 125, 104308/1–10. doi:10.1063/1.2348876

Accurate computational determination of the binding energy of the SO₃.H₂O complex
Fliegl, H.; Glöß, A.; Welz, O.; Olzmann, M.; Klopper, W.
2006. The journal of chemical physics, 125 (5), Art.Nr.: 054312. doi:10.1063/1.2234372

Extensions of r₁₂ corrections to CC2-R12 for excited states
Neiss, C.; Hättig, C.; Klopper, W.
2006. The journal of chemical physics, 125 (6), Art.Nr.: 064111. doi:10.1063/1.2335443

R12 methods in explicitly correlated molecular electronic structure theory
Klopper, W.; Manby, F. R.; Ten-No, S.; Valeev, E. F.
2006. International reviews in physical chemistry, 25 (3), 427–468. doi:10.1080/01442350600799921

Inclusion of the (T) triples correction into the linear-r₁₂ corrected coupled-cluster model CCSD(R12)
Fliegl, H.; Hättig, C.; Klopper, W.
2006. International journal of quantum chemistry, 106 (11), 2306–2317. doi:10.1002/qua.20991

Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2’-hydroxyphenyl)benzotriazole
Sobolewski, A. L.; Domcke, W.; Hättig, C.
2006. Journal of Physical Chemistry A, 110, 6301–06. doi:10.1021/jp0574798

Microwave and theoretical investigation of the internal rotation in m-cresol
Hellweg, A.; Hättig, C.; Merke, I.; Stahl, W.
2006. The Journal of Chemical Physics, 124, 204305/1–6. doi:10.1063/1.2198842

Reactivity of titanium dimer and molecular nitrogen in rare gas matrices. Vibrational and electronic spectra and structure of Ti₂N₂
Himmel, H. J.; Hübner, O.; Bischoff, F.; Klopper, W.; Manceron, L.
2006. Physical chemistry, chemical physics, 8 (17), 2000–2011. doi:10.1039/b517526g

Cleavage of the N₂ triple bond by the Ti dimer: a route to molecular materials for dinitrogen activation?
Himmel, H. J.; Hübner, O.; Klopper, W.; Manceron, L.
2006. Angewandte Chemie, 45 (17), 2799–2802. doi:10.1002/anie.200503709

Distributed memory parallel implementation of energies and gradients for second-order Moeller-Plesset perturbation theory with the resolution-of-the-identity approximation
Hättig, C.; Hellweg, A.; Köhn, A.
2006. Physical Chemistry Chemical Physics, 8, 1159–69. doi:10.1039/b515355g

Accurate Coulomb-fitting basis sets for H to Rn
Weigend, F.
2006. Physical Chemistry Chemical Physics, 8, 1057–65. doi:10.1039/b515623h

High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results
Pecul, M.; Pawlowski, F.; Jorgensen, P.; Köhn, A.; Hättig, C.
2006. Journal of Chemical Physics, 124, 114101/1–10. doi:10.1063/1.2173253

A close look at short C⁻⁻CH₃̇̇̇potassium contacts: Synthetic and theoretical investigations of [M₂CO₂(μ₃-OtBu)₂(μ₂-OtBu)₄(thf)sub(n)] (M=Na, K, Rb, thf=tetrahydrofuran)
Anson, C. E.; Klopper, W.; Li, J. S.; Ponikiewski, L.; Rothenberger, A.
2006. Chemistry - a European journal, 12 (7), 2032–2038. doi:10.1002/chem.200500603

Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2)
Hättig, C.
2006. Advances in Quantum Chemistry, 50, 37–60

Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory
Paterson, M. J.; Christiansen, O.; Pawlowski, F.; Jorgensen, P.; Hättig, C.; Helgaker, T.; Salek, P.
2006. Journal of Chemical Physics, 124, 54322/1–10. doi:10.1063/1.2163874

Coupled-cluster response theory with linear-r₁₂ corrections : The CC2-R12 model for excitation energies
Fliegl, H.; Hättig, C.; Klopper, W.
2006. The journal of chemical physics, (2005), 124 (4), Art.Nr. 044112. doi:10.1063/1.2161183

Density dependence of electric properties of binary mixtures of inert gases
Rizzo, A.; Coriani, S.; Marchesan, D.; Lopez Cacheiro, J.; Fernandez, B.; Hättig, C.
2006. Molecular Physics, 104, 305–18. doi:10.1080/00268970500282133

Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: The role of electron-driven proton-transfer processes
Sobolewski, A. L.; Domcke, W.; Hättig, C.
2005. Proceedings of the National Academy of Sciences of the United States of America, 102, 17903–06. doi:10.1073/pnas.0504087102

The accuracy of ab initio molecular geometries for systems containing second-row atoms
Coriani, S.; Marchesan, D.; Gauss, J.; Hättig, C.; Helgaker, T.; Joergensen, P.
2005. Journal of Chemical Physics, 123, 184107/1–12. doi:10.1063/1.2104387

Unusual syntheses, structures, and electronic properties of compounds containing ternary, T3-type supertetrahedral M/Sn/S anions [M₅Sn(μ₃-S)₄(SnS₄)₄]¹⁰⁻ (M=Zn,Co)
Zimmermann, C.; Anson, C. E.; Weigend, F.; Clerac, R.; Dehnen, S.
2005. Inorganic Chemistry, 44, 5686–95. doi:10.1021/ic050466o

The second hyperpolarizability of the N₂ molecule calculated using the approximate coupled cluster triples model CC3
Pawlowski, F.; Jörgensen, P.; Hättig, C.
2005. Chemical Physics Letters, 413, 272–79. doi:10.1016/j.cplett.2005.06.130

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Weigend, F.; Ahlrichs, R.
2005. Physical Chemistry Chemical Physics, 7, 3297–305. doi:10.1039/b508541a

Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3
Hoest, S.; Jörgensen, P.; Köhn, A.; Pawlowski, F.; Klopper, W.; Hättig, C.
2005. The journal of chemical physics, 123 (9), Art.Nr.: 094303. doi:10.1063/1.2008211

Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3
Pawlowski, F.; Jorgensen, P.; Hättig, C.
2005. Advances in Quantum Chemistry, 48, 9–21

Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields
Boese, A. D.; Klopper, W.; Martin, J. M. L.
2005. International journal of quantum chemistry, 104 (5), 830–845. doi:10.1002/qua.20644

A single-molecule diode
Elbing, M.; Ochs, R.; Koentopp, M.; Fischer, M.; Hänisch, C. von; Weigend, F.; Evers, F.; Weber, H. B.; Mayor, M.; Köntopp, M.; Evers, F.; Weber, H. B.
2005. Proceedings of the National Academy of Sciences of the United States of America, 102, 8815–20. doi:10.1073/pnas.0408888102

Atom-type assignment in molecules and clusters by perturbation theory. A complement to X-ray structure analysis
Weigend, F.; Schrodt, C.
2005. Chemistry - A European Journal, 11, 3559–64. doi:10.1002/chem.200500028

Anharmonic force fields and thermodynamic functions using density functional theory
Boese, A. D.; Klopper, W.; Martin, J. M. L.
2005. Molecular physics, 103 (6-8), 863–876. doi:10.1080/00268970512331339369

Excited-state intramolecular proton transfer: A survey of TDDFT and RI-CC2 excited-state potential energy surfaces
Aquino, A. J. A.; Lischka, H.; Hättig, C.
2005. Journal of Physical Chemistry A, 109, 3201–08. doi:10.1021/jp050288k

Binding energies of CO on gold cluster cations Au⁺sub(n)(n=1-65): a radiative association kinetics study
Neumaier, M.; Weigend, F.; Hampe, O.; Kappes, M. M.
2005. Journal of Chemical Physics, 122 (10), 104702/1–11. doi:10.1063/1.1854619

Coupled-cluster theory with simplified linear-r₁₂ corrections: The CCSD(R12) model
Fliegl, H.; Klopper, W.; Hättig, C.
2005. The journal of chemical physics, 122 (8), Art.Nr.: 084107. doi:10.1063/1.1850094

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
Kongsted, J.; Pedersen, T. B.; Strange, M.; Osted, A.; Hansen, A. E.; Mikkelsen, K. V.; Pawlowski, F.; Jorgensen, P.; Hättig, C.
2005. Chemical Physics Letters, 401, 385–92. doi:10.1016/j.cplett.2004.11.082

Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr
Hättig, C.
2005. Physical Chemistry Chemical Physics, 7, 59–66. doi:10.1039/b415208e

Benchmarking ethylene and ethane : second-order Moller-Plesset pair energies for localized molecular orbitals
Samson, C. C. M.; Klopper, W.
2004. Molecular physics, (2004), 102 (23-24), 2499–2510. doi:10.1080/00268970412331292894

Atom distributions in binary atom clusters: A perturbational approach and its validation in a case study
Weigend, F.; Schrodt, C.; Ahlrichs, R.
2004. Journal of Chemical Physics, 121, 10380–84. doi:10.1063/1.1811079

Ortho-chalcogenostannates as ligands: Syntheses, crystal structures, electronic properties, and magnetism of novel compounds containing ternary anionic substructures [M([-Se)(SnSe)] (M = Mn, Zn, Cd, Hg), {[Hg(-Se)(SnSe_4_)_3^{6-}}, or ^1_{\infty}${[HgSnSe]}
Brandmayer, M. K.; Clerac, R.; Weigend, F.; Dehnen, S.
2004. Chemistry - A European Journal, 10, 5147–57. doi:10.1002/chem.200400521

The Cotton-Mouton effect of neon and argon: A benchmark study using highly correlated coupled cluster wave functions
Rizzo, A.; Kallay, M.; Gauss, J.; Pawlowski, F.; Jorgensen, P.; Hättig, C.
2004. Journal of Chemical Physics, 121, 9461–73. doi:10.1063/1.1805491

First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom
Klopper, W.; Coriani, S.; Helgaker, T.; Jorgensen, P.
2004. Journal of physics / B, 37 (18), 3753–3763. doi:10.1088/0953-4075/37/18/015

Low-lying electronic states of the Ti₂ dimer: Electronic absorption spectroscopy in rare gas matrices in concert with quantum chemical calculations
Hübner, O.; Himmel, H. J.; Manceron, L.; Klopper, W.
2004. The journal of chemical physics, 121 (15), 7195–206. doi:10.1063/1.1787492

Syntheses of the 47 electron clusters [(Cp*Fe)(X)] (X = S, Se) and the first Fe/Sn/Se heterocubane cluster [(Cp*Fe)(SnCl)(-Se)]DME by the use of chalkogenostannate salts
Zimmermann, C.; Anson, C. E.; Eckermann, A. L.; Wunder, M.; Fischer, G.; Keilhauer, I.; Herrling, E.; Pilawa, B.; Hampe, O.; Weigend, F.; Dehnen, S.
2004. Inorganic Chemistry, 43, 4595–4603. doi:10.1021/ic034876t

Conductance of molecular wires and transport calculations based on density-functional theory
Evers, F.; Weigend, F.; Koentopp, M.
2004. Physical Review B, 69, 235411/1–9. doi:10.1103/PhysRevB.69.235411

The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3
Pawlowski, F.; Jorgensen, P.; Hättig, C.
2004. Chemical Physics Letters, 391, 27–31. doi:10.1016/j.cplett.2004.04.055

On the nature of the low-lying singlet states of 4-(Dimethyl-amino)benzonitrile
Köhn, A.; Hättig, C.
2004. Journal of the American Chemical Society, 126, 7399–410. doi:10.1021/ja0490572

A hybrid scheme for the resolution-of-the-identity approximation in second-order Möller Plesset linear-r₁₂ perturbation theory
Klopper, W.
2004. The journal of chemical physics, 120 (23), 10890–10895. doi:10.1063/1.1742904

Gauge invariance of oscillator strengths in the approximate coupled cluster triples model CC3
Pawlowski, F.; Jörgensen, P.; Hättig, C.
2004. Chemical Physics Letters, 389, 413–20. doi:10.1016/j.cplett.2004.03.126

On the interaction of dihydrogen with aromatic systems
Hübner, O.; Glöss, A.; Fichtner, M.; Klopper, W.
2004. The journal of physical chemistry / A, S.3019-23 S1089-5639(03)01102-2, 108 (15), 3019–3023. doi:10.1021/jp031102p

Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon
Cacheiro, J. L.; Fernandez, B.; Marchesan, D.; Coriani, S.; Hättig, C.; Rizzo, A.
2004. Molecular Physics, 102, 101–10. doi:10.1080/00268970410001668606

Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr
Weigend, F.; Furche, F.; Ahlrichs, R.
2003. The journal of chemical physics, (2003), 119 (24), Art.Nr. 12753. doi:10.1063/1.1627293

Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation
Köhn, A.; Hättig, C.
2003. Journal of Chemical Physics, 119, 5021–36. doi:10.1063/1.1597635

Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene
Fliegl, H.; Köhn, A.; Hättig, C.; Ahlrichs, R.
2003. Journal of the American Chemical Society, 125, 9821–27. doi:10.1021/ja034433o

Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of neon gas
Hättig, C.; Lopez Cacheiro, J.; Fernandez, B.; Rizzo, A.
2003. Molecular Physics, 101, 1983–1995. doi:10.1080/0026897031000109374

Coherent transport through a molecular wire: DFT calculation
Evers, F.; Weigend, F.; Koentopp, M.
2003. Physica / E, 23rd Internat.Conf.on (LT23), Hiroshima, J, August 20-27, 2002 Physica E, 18 (1-3), 255–257. doi:10.1016/S1386-9477(02)01006-8

Gold-gold interaction - stannaborate [SnB₁₁H₁₁]²⁻ coordination chemistry
Hagen, S.; Pantenburg, I.; Weigend, F.; Wickleder, C.; Wesemann, L.
2003. Angewandte Chemie - International Edition, 42, 1501–1505

OPEP: A tool for the optimal partitioning of electric properties
Angyan, J.; Chipot, C.; Dehez, F.; Hättig, C.; Jansen, G.; Millot, C.
2003. Journal of Computational Chemistry, 8, 24, 997–1008

Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation
Hättig, C.
2003. The Journal of Chemical Physics, 118, 7751–61. doi:10.1063/1.1564061

A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients
Hald, K.; Halkier, A.; Jörgensen, P.; Coriani, S.; Hättig, C.; Helgaker, T.
2003. The Journal of Chemical Physics, 118, 2985–98. doi:10.1063/1.1531106

Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3
Hald, K.; Pawlowski, F.; Jörgensen, P.; Hättig, C.
2003. The Journal of Chemical Physics, 118, 1292–1300. doi:10.1063/1.1523905

Electronic transport through single conjugated molecules
Weber, H. B.; Reichert, J.; Weigend, F.; Ochs, R.; Beckmann, D.; Mayor, M.; Ahlrichs, R.; Loehneysen, H. v.
2002. Chemical physics, 281 (2-3), 113–125. doi:10.1016/S0301-0104(02)00343-9

Theoretical investigation of binary and ternary metal clusters derived from [Y₁₀M]ⁿ⁻ Zintl ions
Schrodt, C.; Weigend, F.; Ahlrichs, R.
2002. Zeitschrift für Anorganische und Allgemeine Chemie, 628, 2478–82

A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
Weigend, F.
2002. Physical Chemistry Chemical Physics, 4, 4285–91. doi:10.1039/b204199p

The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients
Rizzo, A.; Hättig, C.; Fernandez, B.; Koch, H.
2002. The Journal of Chemical Physics, 117, 2609–18. doi:10.1063/1.1491402

Comment on ’Efficient calculation of canonical MP2 energies’ [P. Pulay, S. Saebo, K. Wolinski, Chem.Phys.Lett. 344(2001) 543-552]
Köhn, A.; Hättig, C.
2002. Chemical physics letters, 358 (3-4), 350–353. doi:10.1016/S0009-2614(02)00609-7

Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene
Hättig, C.; Hald, C.
2002. Physical Chemistry Chemical Physics, 4, 2111–18. doi:10.1039/b110847f

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
Weigend, F.; Köhn, A.; Hättig, C.
2002. The Journal of Chemical Physics, 116, 3175–83. doi:10.1063/1.1445115

Synthese, Kristallstrukturen und quantenchemische Untersuchung von Verbindungen mit leiterartigem Al₄P₄- und hexagonal prismatischem Al₆P₆-Grundgerüst
Hänisch, C. von; Weigend, F.
2002. Zeitschrift für Anorganische und Allgemeine Chemie, 628, 389–93

Theoretical study on clusters of magnesium
Koehn, A.; Weigend, F.; Ahlrichs, R.
2001. Physical chemistry, chemical physics, 3 (5), 711–719. doi:10.1039/b007869g

CC3 triplet excitation energies using an explicit spin coupled excitation space
Hald, K.; Hättig, C.; Olesen, J.; Jörgensen, P.
2001. Journal of Chemical Physics, 115, 3545–52. doi:10.1063/1.1388042

[{Ag(tBuNH₂)₂}₄][{Ag(tBuNH₂)- (tBuN=CHCH₃)}₂] [Ag₁₂(CF₃CO₂)₁₄]: a compound with an Ag₁₂⁸⁺ cluster core
Reiss, P.; Weigend, F.; Ahlrichs, R.; Fenske, D.
2001. Angewandte Chemie - International Edition, (2000), 39, 3925–28

Synthesis, structures and theoretical investigation of [Cu₄(P₂S₆)(PPh₃)₄], [Cu₆(P₂S₆)Cl₂(PPh₃)₆], and [Au₄(P₂S₆)(PPh₃)₄]
Weigend, F.; Wirth, S.; Ahlrichs, R.; Fenske, D.
2001. Chemistry - A European Journal, (2000), 6, 545–51