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Inhalt des Dokuments

Publications of the Group Prof. Dr. Martin Kaupp


  • Development and Implementation of Excited-State Gradients for Local Hybrid Functionals R. Grotjahn, F. Furche, M. Kaupp J. Chem. Theory Comput. 2019, 15, 5508-5522. 10.1021/acs.jctc.9b00659.
  • Asymmetry in the Ligand Coordination Sphere of the [FeFe] Hydrogenase Active Site Is Reflected in the Magnetic Spin Interactions of the Aza-propanedithiolate Ligand  E. J. Reijerse, V. Pelmenschikov, J. A. Birrell, C. P. Richers, M. Kaupp, T. B. Rauchfuss, S. P. Cramer, W. Lubitz J. Phys. Chem. Lett. 2019, 10, 6794–6799 10.1021/acs.jpclett.9b02354.
  • Activation of tetrafluoropropenes by rhodium(I) germyl and silyl complexes M. Talavera, R. Müller, T. Ahrens, C. N. von Hahmann, B. Cula, M. Kaupp, T. Braun Faraday Trans. 2019, 220, 328-349. 10.1039/c9fd00059c.
  • O-O Bond Formation and Liberation of Dioxygen Mediated by N5-Coordinate Non-Heme Iron(IV) Complexes Nicole Kroll, Ina Speckmann, Marc Schoknecht, Jana Gülzow, Marek Diekmann, Johannes Pfrommer, Maria Schlangen, Andreas Grohmann, Gerald Hörner Angew. Chem. Int. Ed. 2019, 10.1002/anie.201903902, Angew. Chem. 2019, 10.1002/ange.201903902.
  • Insights from 125Te and 57Fe Nuclear Resonance Vibrational Spectroscopy: a [4Fe-4Te] Cluster from Two Points of View F. Wittkamp, N. Mishra, H. Wang, H.-C. Wille, R. Steinbrügge, M. Kaupp, S. P. Cramer, U.-P. Apfel, V. Pelmenschikov Chem. Sci. 2019, 10.1039/c9s02025j.
  • Characterization of hydrogen-substituted silylium ions in the condensed phase Q. Wu, E. Irran, R. Müller, M. Kaupp, H. F. T. Klare, M. Oestreich Science 2019, 365, 168-172. 10.1126/science.aax9184.
  • Density Functional Calculations of EPR g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit Operators A. Wodyński, M. Kaupp J. Phys. Chem. A 2019, 123, 5660-5672. 10.1021/acs.jpca.9b03979.
  • C–H and C–F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO-1234yf  M. Talavera, C. N. von Hahmann, R. Müller, M. Ahrens, M. Kaupp, T. Braun Angew. Chem, Int. Ed. Engl. 2019, 10.1002/anie.201902872.
  • Quantum-chemical study of 7Li NMR shifts in the context of delithiation of paramagnetic lithium vanadium phosphate, Li3V2(PO4)3 (LVP) A. Mondal, M. Kaupp Solid State Nucl. Magn. Reson. 2019, 101, 89-100. 10.1016/j.ssnmr.2019.05.008.
  • A Spectroscopic and Computationally Minimal Approach to the Analysis of ChargeTransfer Processes in Conformationally Fluxional MixedValence and Heterobimetallic Complexes J. B. G. Gluyas, S. Gückel, S. G. Eaves, D. S. Yufit, M. Kaupp, P. J. Low Chem. Eur. J. 2019, 10.1002/chem.201901200.
  • The Hubbard Trimer with Spin-Orbit Coupling: Hartree-Fock Solutions, Anisotropic Spin Hamiltonian, and (Non)collinearity S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp J. Phys. Chem. A 2019, 123, 2361-2378. 10.1021/acs.jpca.8b11959.
  • A Silylene-Borane Lewis Pair as a Tool for Trapping a Water Molecule: Silanol Formation and Dehydrogenation P. Roesch, R. Müller, A. Dallmann, G. Scholz, M. Kaupp, T. Braun, B. Braun-Cula, P. Wittwer Chem. Eur. J. 2019, 25, 4678-4682. 10.1002/chem.201900481.
  • Computation of NMR shifts for paramagnetic solids including zero-field-splitting and beyond-DFT approaches. Application to LiMPO4 (M = Mn, Fe, Co, Ni) and MPO4 (M = Fe, Co) A. Mondal, M. Kaupp J. Phys. Chem. C 2019, 123, 8387-8405.  10.1021/acs.jpcc.8b09645.
  • Local Hybrid Functionals: Theory, Implementation, and Performance of an Emerging New Tool in Quantum Chemistry and Beyond T. M. Maier, A. V. Arbuznikov, M. Kaupp WIREs Comp. Mol. Sci. 2019, 9, e1378. 10.1002/wcms.1378 (Review).
  • Tailoring of the Frontier Orbital Character in Co2+/3+ Complexes with Triarylamine Substituted Terpyridine Ligands  L. Schnaubelt, H. Petzold, G. Hörner, T. Rüffer, N. Klein, and Heinrich Lang Eur. J. Inorg. Chem. 2019, 10.1002/ejic.201801433.


  • Lessons from the spin-polarization/spin-contamination dilemma of transition-metal hyperfine couplings for the construction of exchange-correlation functionals C. Schattenberg, T. M. Maier, M. Kaupp J. Chem. Theory Comput. 2018, 14, 5653−5672. 10.1021/acs.jctc.8b00597.
  • MVO-10. A gas-phase oxide benchmark for localization/delocalization in mixed-valence systems S. Klawohn, M. Kaupp, A. Karton J. Chem. Theory Comput. 2018, 14, 3512-3523, 10.1021/acs.jctc.8b00289.
  • Iron versus Ruthenium: Clarifying the Electronic Differences between Prototypical Mixed-Valence Organometallic Butadiyndiyl Bridged Molecular Wires S. Gückel, J. B. G. Gluyas, S. El-Tarhuni, A. N. Sobolev, M. W. Whiteley, J.-F. Halet, C. Lapinte, M. Kaupp, P. J. Low Organomet. 2018, 37, 1432-1445, 10.1021/acs.organomet.8b00099.
  • Noncollinear two-component quasirelativistic description of spin interactions in exchange-coupled systems. Mapping generalized broken-symmetry states to effective spin Hamiltonians A. Wodyński, M. Kaupp J. Chem. Theory Comput. 2018, 14, 1267-1276, 10.1021/acs.jctc.7b01067.
  • Exact mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp Chem. Eur. J. 2018, 24, 4689-4702, 10.1002/chem.201705897.
  • Ligand Effects on the Reactivity of [CoX]+ (X = CN, F, Cl, Br, O, OH) towards CO: Gas-Phase Generation of the Elusive Cyanoformate by [Co(CN)]+ and [Fe(CN)]+ M. Firouzbakht, N. J. Rijs, M. Schlangen, M. Kaupp, H. Schwarz Top. Catal. 2018, 61, 575-584, 10.1007/s11244-018-0903-8.
  • Slow spin crossover in bis-meridional Fe2+ complexes through spin-state auto-adaptive N6/N8 coordination H. Petzold, G. Hörner, L. Schnaubelt, T. Rüffer Dalton Trans. 2018, 47, 17257-17265, 10.1039/C8DT03652G
  • Redox Series of Cyclometalated Nickel Complexes [Ni((R)Ph(R′)bpy)Br]+/0/–/2– (H–(R)Ph(R′)bpy = Substituted 6-Phenyl-2,2′-bipyridine)  A. Sandleben, N. Vogt, G. Hörner, A. Klein Organometallics 2018, 37, 3332–3341, 10.1021/acs.organomet.8b00559
  • Spin Transition and Charge Transfer in Co 2+ /Co 3+ Complexes of Meridional Ligands Holding Nearby Redox-active Triarylamine  L. Schnaubelt, H. Petzold, J.M. Speck, T. Rüffer, G. Hörner, H. Lang Z. Anorg. Allg. Chem. 2018, 644, 1257-1267, 10.1002/zaac.201800274
  • Terminal Hydride Species in [FeFe]-Hydrogenases Are Vibrationally Coupled to the Active Site Environment  C. Pham, D. Mulder, V. Pelmenschikov, P. King, M. Ratzloff, H. Wang, N. Mishra, E. Alp, J. Zhao, M. Hu, K. Tamasaku, Y. Yoda, S. Cramer Angew. Chem. Int. Ed. 2018, 57, 10605–10609, 10.1002/anie.201805144
  • High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT  V. Pelmenschikov, L. Gee, H. Wang, K. MacLeod, S. McWilliams, K. Skubi, S. Cramer, P. Holland Angew. Chem. Int. Ed2018, 579367–9371, 10.1002/anie.201804601
  • Tuning of Thiyl/Thiolate Complex Near-Infrared Chromophores of Platinum through Geometrical Constraints Nicole M. Mews, Gerald Hörner, Hartmut Schubert, Andreas Berkefeld, Inorg. Chem.  Articles ASAP, 2018, 10.1021/acs.inorgchem.8b00122
  • Bis-meridional Fe2+ spincrossover complexes of phenyl and pyridyl substituted 2-(pyridin-2-yl)-1,10-phenanthrolines Holm Petzold, Paul Djomgoue, Gerald Hörner, Charles Lochenie, Birgit Weber, Tobias Rüffer, Dalton Trans., 2018, 47, 491-506, 10.1039/C7DT02320K
  • Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPOArobendo Mondal, Martin Kaupp J. Phys. Chem. Lett., 2018, 9, 1480–1484, 10.1021/acs.jpclett.8b00407
  • Sterically Stabilized Terminal Hydride of a Diiron Dithiolate M.R. Carlson, D.L. Gray, C.P. Richers, W. Wang, P.-H. Zhao, T.B. Rauchfuss, V. Pelmenschikov, C.C. Pham, L.B. Gee, H. Wang, S.P. Cramer Inorg. Chem. 2018, 57, 1988–2001, 10.1021/acs.inorgchem.7b02903
  • Probing Interactions of N-Donor Molecules with Open Metal Sites within Paramagnetic Cr-MIL-101: A Solid-State NMR Spectroscopic and Density Functional Theory Study Thomas Wittmann, Arobendo Mondal, Carsten B. L. Tschense, Johannes J. Wittmann, Ottokar Klimm, Renée Siegel, Björn Corzilius, Birgit Weber, Martin Kaupp, Juergen Senker  J. Am. Chem. Soc. 2018, 140, 2135–2144, 10.1021/jacs.7b10148
  • Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K Arobendo Mondal, Michael W. Gaultois, Andrew J. Pell, Marcella Iannuzzi, Clare P. Gray, Jürg Hutter, Martin Kaupp J. Chem. Theor. Comput. 2018, 14, 377-394, 10.1021/acs.jctc.7b00991


  • Reaction Coordinate Leading to H2 Production in [FeFe]-Hydrogenase Identified by Nuclear Resonance Vibrational Spectroscopy and Density Functional Theory V. Pelmenschikov, J.A. Birrell, C.C. Pham, N. Mishra, H. Wang, C. Sommer, E. Reijerse, C.P. Richers, K. Tamasaku, Y. Yoda, T.B. Rauchfuss, W. Lubitz, S.P. Cramer J. Am. Chem. Soc. 2017, 139, 16894–16902, 10.1021/jacs.7b09751
  • Four-component relativistic DFT calculations of EPR parameters for model complexes of tungstoenzymes S. Gohr, P. Hrobárik, M. Kaupp J. Phys. Chem. A, 10.1021/acs.jpca.7b08768.
  • Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores R. Grotjahn, T. M. Maier, J. Michl, M. Kaupp J. Chem. Theor. Comput. 2017, 13, 4984-4996, 10.1021/acs.jctc.7b00699.
  • On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]+ Complexes (L = C6H5, C5H4N, CN) towards Methane S. Zhou, M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz Chem. Eur. J. 2017, 23, 14430-14433, 10.1002/chem.201703767.
  • Reactivity of the Sterically Demanding Siloxanediol Mes2Si(OH)(µ-O)Si(OH)Mes2 Towards Water and Ether Molecules P. Roesch, U. Warzok, M. Enke, R. Müller, C. Schattenberg, C. A. Schalley, M. Kaupp, T. Braun, P. Wittwer Chem. Eur. J. 2017, 23, 13964-13972, 10.1002/chem.201702393.
  • A High-Spin Square Planar Iron(II)-Siloxide and its Tetrahedral Allogon – Structural and Spectroscopic Models of Fe-Zeolite Sites D. Pinkert, M. Keck, S. Ghassemi Tabrizi, C. Herwig, B. Braun-Cula, M. Kaupp, C. Limberg Chem. Commun. 2017, 53, 8081-8084, 10.1039/C7CC04670G.
  • Metal-Dependent Strengthening and Weakening of M-H and M-C Bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]+ and [MH]+ (M=Mo, Ti) M. Firouzbakht, S. Zhou, P. González-Navarrete, M. Schlangen, M. Kaupp, H. Schwarz Chem. Eur. J. 2017, 23, 12346-12352, 10.1002/chem.201701615.
  • Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes A. H. Greif, P. Hrobárik, M. Kaupp Chem. Eur. J. 2017, 23, 9790-9803, 10.1002/chem.201700844.
  • Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric Si(II)- and Si(IV) Chalcogenide Complexes A. Burchert, R. Müller, S. Yao, C. Schattenberg, Y. Xiong, M. Kaupp, M. Driess Angew. Chem. 2017, 129, 6395-6398, 10.1002/ange.201700530; Angew. Chem.Int. Ed. 2017, 56, 6298-6301, 10.1002/anie.201700530.
  • Chemistry is about energy and its changes: a critique of bond-length/bond-strength correlations M. Kaupp, D. Danovich, S. Shaik Coord. Chem. Rev. 2017, 344, 355-362, 10.1016/j.ccr.2017.03.002.
  • On the Internal Dynamics of the 3-Pyrroline-N-Oxide Ring in Spin Labeled Proteins P. Consentius, U. Gohlke, B. Loll, C. Alings, C. Müller, R. Müller, Chr. Teutloff, U. Heinemann, M. Kaupp, M. Wahl, T. Risse J. Phys. Chem. Lett. 2017, 8, 1113−1117, 10.1021/acs.jpclett.6b02971.
  • DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids R. Pigliapochi, A. J. Pell, I. D. Seymour, C. P. Grey, D. Ceresoli, M. Kaupp Phys. Rev. B 2017, 95, 054412/1-11, 10.1103/PhysRevB.95.054412.
  • Direct Observation of an Iron-Bound Terminal Hydride in [FeFe]-Hydrogenase by Nuclear Resonance Vibrational Spectroscopy E.J. Reijerse, C.C. Pham, V. Pelmenschikov, R. Gilbert-Wilson, A. Adamska-Venkatesh, J.F. Siebel, L.B. Gee, Y. Yoda, K. Tamasaku, W. Lubitz, T.B. Rauchfuss, S.P. Cramer J. Am. Chem. Soc. 2017, 139, 4306-4309, 10.1021/jacs.7b00686
  • An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone A. Burchert, S. Yao, R. Müller, C. Schattenberg, Y. Xiong, M. Kaupp, M. Driess Angew. Chem. 2017, 129, 1920-1923, 10.1002/ange.201610498; Angew. Chem., Int. Ed. Engl. 2017, 56, 1894-1897, 10.1002/anie.201610498 .


  • Mechanistic aspects of CO2 activation mediated by phenyl yttrium cation: a combined experimental/theoretical study M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz J. Catal.2016, 68-74, 10.1016/j.jcat.2015.09.012
  • Giant spin-orbit effects on 1H and 13C NMR shifts for uranium(VI) complexes revisited: the role of the exchange-correlation response kernel, bonding analyses, and new predictions A. H. Greif, P. Hrobarik, J. Autschbach, M. Kaupp Phys. Chem. Chem. Phys. 2016, 18, 30462-30474, 10.1039/C6CP06129J
  • Pseudo-contact NMR shifts over a paramagnetic metalloprotein (CoMMP-12) from first principles L. Benda, J. Mareš, E. Ravera, G. Parigi, C. Luchinat, M. Kaupp, J. Vaara Angew. Chem. 2016, 128, 14933-14937; Angew. Chem., Int. Ed. Engl. 2016, 55, 14713-14717, 10.1002/anie.201608829
  • Rational Control of Conformational Distributions and Mixed-Valence Characteristics in Diruthenium Complexes J. B. G. Gluyas, S. Gückel, M. Kaupp, P. J. Low Chem. Eur. J. 2016, 22, 16138-16146, 10.1002/chem.201603236
  • Tetrakis(ferrocenylethynyl)ethene: Synthesis, (Spectro)electrochemical and quantum chemical characterisation K. B. Vincent, J. B. G. Gluyas, S. Gückel, Q. Zhang, F. Hartl, M.Kaupp, P. J. Low J. Organomet. Chem. 2016, 821, 40-47, 10.1016/j.jorganchem.2016.04.018
  • Tracking Transient Conformational States of T4 Lysozyme at Room Temperature Combining X-ray Crystallography and Site-Directed Spin Labeling P. Consentius, U. Gohlke, B. Loll, C. Alings, R. Müller, U. Heinemann, M. Kaupp, M. Wahl, T. Risse J. Am. Chem. Soc. 2016, 138, 12868-12875, 10.1021/jacs.6b05507
  • Paramagnetic NMR of phenolic oxime copper complexes - a joint experimental and density functional study M. Bühl, S. E. Ashbrook, D. M. Dawson, R. A. Doyle, P. Hrobárik, M. Kaupp, I. A. Smellie Chem. Eur. J. 2016, 22, 15328-15339, 10.1002/chem.201602567
  • Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined DFT/Spin-Hamiltonian Calculations S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp J. Phys. Chem. A 2016, 120, 6864-6879, 10.1021/acs.jpca.6b06896
  • Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Semi-Numerical Integration Techniques S. Klawohn, H. Bahmann, M. Kaupp J. Chem. Theor. Comput. 2016, 12, 4254-4262, 10.1021/acs.jctc.6b00486
  • [Al2O4]-, a benchmark gas-phase class II mixed-valence radical anion for the evaluation of quantum-chemical methods M. Kaupp, A. Karton, F. Bischoff J. Chem. Theor. Comput. 2016, 12, 3796-3806, 10.1021/acs.jctc.6b00594
  • On the Activation of Methane and Carbon Dioxide by [HTaO]+ and [TaOH]+ in the Gas Phase: A Mechanistic Study M. Firouzbakht, N. J. Rijs, P. González-Navarrete, M. Schlangen,  M. Kaupp, H. Schwarz Chem. Eur. J. 2016, 22, 10581-10589, 10.1002/chem.201601339
  • Completing the Heterocubane Family [Cp*AlE]4 (E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4 and Reactivity of [Cp*AlO]4 toward Hydrolysis A. C. Stelzer, P. Hrobárik, T. Braun, M. Kaupp, B. Braun Inorg. Chem. 2016, 55, 4915-4923, 10.1021/acs.inorgchem.6b00462
  • New approaches for the calibration of exchange-energy densities in local hybrid functionals T. M. Maier, M. Haasler, A. V. Arbuznikov, M. Kaupp Phys. Chem. Chem. Phys. 2016, 18, 21133-21144, 10.1039/C6CP00990E
  • Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3Cr Single-Molecule Magnet S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp Chem. Eur. J. 2016, 22, 6853-6862, 10.1002/chem.201504896
  • Characterization of the [3Fe–4S] 0/1+ cluster from the D14C variant of Pyrococcus furiosus ferredoxin via combined NRVS and DFT analyses L. Lauterbach, L.B. Gee, V. Pelmenschikov, F.E. Jenney Jr, S. Kamali, Y. Yoda, M.W.W. Adams, S.P. Cramer Dalton Trans. 2016, 45, 7215-7219, 10.1039/C5DT04760A
  • Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies T. M. Maier, H. Bahmann, A. V. Arbuznikov, Martin Kaupp J. Chem. Phys. 2016, 144, 074106/1-14, 10.1063/1.4941919
  • Gauge effects in local hybrid functionals evaluated for weak interactions and the GMTKN30 test set K. Theilacker, A. V. Arbuznikov, M. Kaupp Mol. Phys. 2016, 114, 1118-1127, 10.1080/00268976.2016.1139209
  • The Mössbauer-parameters of the proximal cluster of membrane-bound hydrogenase revisited: A Density Functional Theory Study S.G. Tabrizi, V. Pelmenschikov, L. Noodleman, M. Kaupp J. Chem. Theory Comput. 2016, 12, 174-187, 10.1021/acs.jctc.5b00854
  • Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations M. Kaupp, S. Gückel, M. Renz, S. Klawohn, K. Theilacker, M. Parthey, C. Lambert J. Comput. Chem. 2016, 37, 93-102. 10.1002/jcc.24038
  • Use of 77Se and 125Te NMR Spectroscopy to Probe Covalency of the Actinide-Chalcogen Bonding in [Th(En){N(SiMe3)2}3] (E = Se, Te; n = 1, 2) and Their Oxo-Uranium(VI) Congeners D. E. Smiles, G. Wu, P. Hrobarik, T. Hayton, W. Journal of the American Chemical Society 2016, 138, 814-825, 10.1021/jacs.5b07767
  • Synthesis, structure and bonding of hexaphenyl thorium(IV): observation of a non-octahedral structure E. A. Pedrick, P. Hrobarik, L. A. Seaman, G. Wu, T. Hayton, Chemical Communications 201652, 689-692, 10.1039/C5CC08265J


  • Four-Component Relativistic DFT Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects S. Gohr, P. Hrobárik, M. Repiský, S. Komorovský, K. Ruud, M. Kaupp J. Phys. Chem. A 2015, 119, 12892-12905. 10.1021/acs.jpca.5b10996
  • Low frequency dynamics of the nitrogenase MoFe protein via femtosecond pump probe spectroscopy - Observation of a candidate promoting vibration M. Maiuri, I. Delfino, G. Cerullo, C. Manzoni, V. Pelmenschikov, Y. Guo, H. Wang, L.B. Gee, C.H. Dapper, W.E. Newton, S.P. Cramer J. Inorg. Biochem. 2015, 153, 128-135, 10.1016/j.jinorgbio.2015.07.005
  • Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations J. B. G. Gluyas, V. Manici, S. Gückel, K. B. Vincent, D. S. Yufit, J. A. K. Howard, B. W. Skelton, A. Beeby, M. Kaupp, P. J. Low J. Org. Chem. 2015, 80, 11501-11512. 10.1021/acs.joc.5b02240
  • Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(II) complexes N. Spintig, K. Theilacker, M. Schoknecht, D. Baabe, D. Wiedemann, M. Kaupp, A. Grohmann, G. Hörner Dalton Trans. 2015, 44, 19232-19247. 10.1039/c5dt02502h
  • Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution K. Theilacker, H. B. Schlegel, M. Kaupp, P. Schwerdtfeger Inorg. Chem. 2015, 54, 9869-9875. 10.1021/acs.inorgchem.5b01632
  • Design of exchange-correlation functionals through the correlation factor approach: from nonempirical to hybrid models J. Přecechtělová, H. Bahmann, M. Kaupp, M. Ernzerhof J. Chem. Phys. 2015, 143, 144102/1-18. 10.1063/1.4932074
  • Mechanistic aspects of CO2 activation mediated by phenyl yttrium cation: a combined experimental/theoretical study M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz J. Catal., 10.1016/j.jcat.2015.09.012.
  • Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron–Sulfur Clusters – A Broken Symmetry Density Functional Theory Perspective K. H. Hopmann, V. Pelmenschikov, W.-G. Han Du, L. Noodleman, in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity (eds M. Swart and M. Costas) 2015, John Wiley & Sons, Ltd, Oxford, UK, 10.1002/9781118898277.ch13
  • Resonance Raman Spectroscopic Analysis of the [NiFe] Active Site and the Proximal [4Fe-3S] Cluster of an O2-Tolerant Membrane-Bound Hydrogenase in the Crystalline State E. Siebert, Y. Rippers, S. Frielingsdorf, J. Fritsch, A. Schmidt, J. Kalms, S. Katz, O. Lenz, P. Scheerer, L. Paasche, V. Pelmenschikov, U. Kuhlmann, M. A. Mroginski, I. Zebger, P. Hildebrandt J. Phys. Chem. B 2015, 119 (43), 13785, 10.1021/acs.jpcb.5b04119
  • Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy H. Ogata, T. Krämer, H. Wang, D. Schilter, V. Pelmenschikov, M. van Gastel, F. Neese, T. B. Rauchfuss, L. B. Gee, A. D. Scott, Y. Yoda, Y. Tanaka, W. Lubitz, S. P. Cramer Nat. Commun. 2015, 6, 7890, 10.1038/ncomms8890
  • Correlations between metal spin states and vibrational spectra of a trinuclear Fe(II) complex exhibiting spin crossover T. P. Gerasimova, S. A. Katsyuba, L. G. Lavrenova, V. Pelmenschikov, M. Kaupp J. Mol. Struct. 2015, 1101, 8-13, 10.1016/j.molstruc.2015.08.001
  • Efficient semi-numerical implementation of global and local hybrid functionals for time-dependent density functional theory T. M. Maier, H. Bahmann, M. Kaupp J. Chem. Theor. Comput. 2015, 11, 4226-4237. 10.1021/acs.jctc.5b00624
  • Biomimetische [2Fe-2S]-Cluster mit stark delokalisierten gemischtvalenten Eisenzentren S. Yao, F. Meier, N. Lindenmaier, R. Rudolph, B. Blom, M. Adelhardt, J. Sutter, S. Mebs, M. Haumann, K. Meyer, M. Kaupp, M. Driess Angew. Chem. 2015, 127, 12686-12690, 10.1002/ange.201506788; Biomimetic [2Fe−2S] Clusters with Extensively Delocalized Mixed-Valence Iron Centers Angew. Chem., Int. Ed. Engl. 2015, 54, 12506-12510. 10.1002/anie.201506788
  • A relativistic quantum-chemical analysis of the trans influence on 1H NMR shifts in square planar Pt(II) complexes A. H. Greif. P. Hrobárik, V. Hrobárikova, A. V. Arbuznikov, J. Autschbach, M. Kaupp Inorg. Chem. 2015, 54, 7199-7209. 10.1021/acs.inorgchem.5b00446
  • From Silylone to an Isolable Monomeric Silicon Disulfide Complex Y. Xiong, S. Yao, R. Müller, M. Kaupp, M. Driess Angew. Chem. 2015, 127, 10392-10395. 10.1002/ange.201504489; Angew. Chem., Int. Ed. Engl. 2015. 54, 10254-10257. 10.1002/anie.201504489
  • Mechanism of the Cooperative Si–H Bond Activation at Ru–S Bonds T. Stahl, P. Hrobárik, C. D. F. Königs, Y. Ohki, K. Tatsumi, S. Kemper, M. Kaupp, H. F. T. Klare, M. Oestreich Chem. Sci. 2015, 6, 4324-4334. 10.1039/C5SC01035G
  • Docking and Migration of Carbon Monoxide in Nitrogenase: The Case for Gated Pockets from Infrared Spectroscopy and Molecular Dynamics L. B. Gee, I. Leontyev, A. Stuchebrukhov, A. D. Scott, V. Pelmenschikov, S. P. Cramer Biochemistry 2015, 54, 3314-3319, 10.1021/acs.biochem.5b00216
  • Efficient Self-Consistent Implementation of Local Hybrid Functionals H. Bahmann, M. Kaupp J. Chem. Theor. Comput. 2015, 11, 1540-1548. 10.1021/ct501137x
  • Validation of the Direct-COSMO-RS Solvent Model for Diels-Alder Reactions in Aqueous Solution Kolja Theilacker, David Buhrke, Martin Kaupp J. Chem. Theor. Comput. 2015, 11, 111-121. 10.1021/ct5008857
  • Synthesis and redox properties of mono-, di- and tri-metallic platinum-ethynyl complexes based on the trans-Pt(C6H4N{C6H4OCH3-4}2)(C≡CR)(PPh3)2 motif, K.B. Vincent, M. Parthey, D.S. Yufit, M. Kaupp, P.J. Low, Polyhed. 2015, 86, 31-42. 10.1016/j.poly.2014.04.035

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