2303 Terminal Hydride Species in [FeFe]-Hydrogenases Are Vibrationally Coupled to the Active Site Environment C. C. Pham, D. W. Mulder, V. Pelmenschikov, P. W. King, M. W. Ratzloff, H. Wang, N. Mishra, E. E. Alp, J. Zhao, M. Y. Hu, K. Tamasaku, Y. Yoda, S. P. Cramer Angewandte Chemie International Edition 2018, 57, 10605–10609, 10.1002/anie.201805144
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2301 High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT V. Pelmenschikov, L. B. Gee, H. Wang, K. C. MacLeod, S. F. McWilliams, K. L. Skubi, S. P. Cramer, P. L. Holland Angewandte Chemie International Edition 2018, 57, 9367–9371, 10.1002/anie.201804601
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2207 Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric SiIIand SiIVChalcogenide Complexes A. Burchert, R. Müller, S. Yao, C. Schattenberg, Y. Xiong, M. Kaupp, M. Driess Angewandte Chemie International Edition 2017, 56, 6298–6301, 10.1002/anie.201700530
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2200 Insights intotrans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes A. H. Greif, P. Hrobárik, M. Kaupp Chemistry - A European Journal 2017, 23, 9790–9803, 10.1002/chem.201700844
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2199 Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes S. Gohr, P. Hrobárik, M. Kaupp The Journal of Physical Chemistry A 2017, 121, 9106–9117, 10.1021/acs.jpca.7b08768
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2198 Ligand Effects on the Reactivity of [CoX]+ (X = CN, F, Cl, Br, O, OH) Towards CO2: Gas-Phase Generation of the Elusive Cyanoformate by [Co(CN)]+ and [Fe(CN)]+ M. Firouzbakht, N. J. Rijs, M. Schlangen, M. Kaupp, H. Schwarz Topics in Catalysis 2018, 61, 575–584, 10.1007/s11244-018-0903-8
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2197 Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp Chemistry - A European Journal 2018, 10.1002/chem.201705897
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2176 Internal Dynamics of the 3-Pyrroline-N-Oxide Ring in Spin-Labeled Proteins P. Consentius, B. Loll, U. Gohlke, C. Alings, C. Müller, R. Müller, C. Teutloff, U. Heinemann, M. Kaupp, M. C. Wahl, T. Risse The Journal of Physical Chemistry Letters 2017, 8, 1113–1117, 10.1021/acs.jpclett.6b02971
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2172 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 Inorganic Chemistry 2018, 57, 1988–2001, 10.1021/acs.inorgchem.7b02903
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2146 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 Journal of the American Chemical Society 2017, 10.1021/jacs.7b09751
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2142 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 Chemistry - A European Journal 2017, 23, 14430–14433, 10.1002/chem.201703767
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2139 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 Chemistry - A European Journal 2017, 23, 12346–12352, 10.1002/chem.201701615
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2119 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 Journal of the American Chemical Society 2017, 139, 4306–4309, 10.1021/jacs.7b00686
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2052 Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3Cr Single-Molecule Magnet S. G. Tabrizi, A. V. Arbuznikov, M. Kaupp Chemistry - A European Journal 2016, 22, 6853–6862, 10.1002/chem.201504896
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2051 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]4and Reactivity of [Cp*AlO]4toward Hydrolysis A. C. Stelzer, P. Hrobárik, T. Braun, M. Kaupp, B. Braun-Cula Inorganic Chemistry 2016, 55, 4915–4923, 10.1021/acs.inorgchem.6b00462
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2050 Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations S. Ghassemi Tabrizi, A. V. Arbuznikov, M. Kaupp The Journal of Physical Chemistry A 2016, 120, 6864–6879, 10.1021/acs.jpca.6b06896
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2049 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 Journal of the American Chemical Society 2016, 138, 12868–12875, 10.1021/jacs.6b05507
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2048 Giant spin–orbit effects on1H and13C NMR shifts for uranium(vi) complexes revisited: role of the exchange–correlation response kernel, bonding analyses, and new predictions A. H. Greif, P. Hrobárik, J. Autschbach, M. Kaupp Phys. Chem. Chem. Phys. 2016, 18, 30462–30474, 10.1039/C6CP06129J
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1951 Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles L. Benda, J. Mareš, E. Ravera, G. Parigi, C. Luchinat, M. Kaupp, J. Vaara Angewandte Chemie International Edition 2016, 55, 14713–14717, 10.1002/anie.201608829
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1948 Mechanistic aspects of CO2 activation mediated by phenyl yttrium cation: A combined experimental/theoretical study M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz Journal of Catalysis 2016, 343, 68–74, 10.1016/j.jcat.2015.09.012
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1927 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 Chemistry - A European Journal 2016, 22, 10581–10589, 10.1002/chem.201601339
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1926 Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses D. Mitra, S. J. George, Y. Guo, S. Kamali, S. Keable, J. W. Peters, V. Pelmenschikov, D. A. Case, S. P. Cramer Journal of the American Chemical Society 2013, 135, 2530–2543, 10.1021/ja307027n
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1925 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 Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity Marcel Swart and Miquel Costas John Wiley & Sons 2015,
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1924 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 Journal of Inorganic Biochemistry 2015, 153, 128–135, 10.1016/j.jinorgbio.2015.07.005
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1923 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 Journal of Chemical Theory and Computation 2016, 12, 174–187, 10.1021/acs.jctc.5b00854
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1922 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, S. Kamali, Y. Yoda, M. W. W. Adams, S. P. Cramer Dalton Trans. 2016, 45, 7215–7219, 10.1039/C5DT04760A
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1818 A Relativistic Quantum-Chemical Analysis of the trans Influence on1H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes A. H. Greif, P. Hrobárik, V. Hrobáriková, A. V. Arbuznikov, J. Autschbach, M. Kaupp Inorganic Chemistry 2015, 54, 7199–7208, 10.1021/acs.inorgchem.5b00446
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1817 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 Angewandte Chemie 2015, 127, 12686–12690, 10.1002/ange.201506788
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1816 Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution K. Theilacker, H. B. Schlegel, M. Kaupp, P. Schwerdtfeger Inorganic Chemistry 2015, 54, 9869–9875, 10.1021/acs.inorgchem.5b01632
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1815 Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(ii) complexes N. Kroll, K. Theilacker, M. Schoknecht, D. Baabe, D. Wiedemann, M. Kaupp, A. Grohmann, G. Hörner Dalton Trans. 2015, 44, 19232–19247, 10.1039/C5DT02502H
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1814 Four-Component Relativistic Density Functional Theory Calculations of EPRg- 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 The Journal of Physical Chemistry A 2015, 119, 12892–12905, 10.1021/acs.jpca.5b10996
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1716 Biomimetic [2Fe-2S] Clusters with Extensively Delocalized Mixed-Valence Iron Centers S. Yao, F. Meier, N. Lindenmaier, R. Rudolph, B. Blom, M. Adelhardt, J. Sutter, S. Mebs, M. Haumann, K. Meyer, M. Kaupp, M. Driess Angewandte Chemie International Edition 2015, 54, 12506–12510, 10.1002/anie.201506788
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1710 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
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1697 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 The Journal of Physical Chemistry B 2015, 119, 13785–13796, 10.1021/acs.jpcb.5b04119
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1692 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 Nature Communications 2015, 6, 7890– 10.1038/ncomms8890
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1690 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 Journal of Molecular Structure 2015, 1101, 8–13, 10.1016/j.molstruc.2015.08.001
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1683 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
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1544 On Ammonia Binding to the Oxygen-Evolving Complex of Photosystem II: A Quantum Chemical Study J. Schraut, M. Kaupp Chemistry - A European Journal 2014, 20, 7300–7308, 10.1002/chem.201304464
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1543 Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme M. Parthey, M. Kaupp Chemical Society Reviews 2014, 43, 5067– 10.1039/C3CS60481K
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1542 Ligand spheres in asymmetric hetero Diels–Alder reactions catalyzed by Cu(II) box complexes: experiment and modeling V. Umamaheswari, P. Cias, A. Pöppl, M. Kaupp, G. Gescheidt Dalton Transactions 2014, 43, 698– 10.1039/c3dt51602d
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1531 Synthesis, Reactivity, and Electronic Structure of a Bioinspired Heterobimetallic [Ni(μ-S2)Fe] Complex with Disulfur Monoradical character R. Rudolph, B. Blom, S. Yao, F. Meier, E. Bill, M. van Gastel, N. Lindenmaier, M. Kaupp, M. Driess Organometallics 2014, 33, 3154–3162, 10.1021/om500381t
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1467 Controlling fertilization and cAMP signaling in sperm by optogenetics V. Jansen, L. Alvarez, M. Balbach, T. Strünker, P. Hegemann, U. B. Kaupp, D. Wachten eLife 2015, 4, 10.7554/eLife.05161
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1443 Structural Characterization of CO-Inhibited Mo-Nitrogenase by Combined Application of Nuclear Resonance Vibrational Spectroscopy, Extended X-ray Absorption Fine Structure, and Density Functional Theory: New Insights into the Effects of CO Binding and the Role of the Interstitial Atom A. D. Scott, V. Pelmenschikov, Y. Guo, L. Yan, H. Wang, S. J. George, C. H. Dapper, W. E. Newton, Y. Yoda, Y. Tanaka, S. P. Cramer Journal of the American Chemical Society 2014, 136, 15942–15954, 10.1021/ja505720m
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1433 From silicon(II)-based dioxygen activation to adducts of elusive dioxasiliranes and sila-ureas stable at room temperature Y. Xiong, S. Yao, R. Müller, M. Kaupp, M. Driess Nature Chemistry 2010, 2, 577–580, 10.1038/nchem.666
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1427 Synthesis and vibrational spectroscopy of 57Fe-labeled models of [NiFe] hydrogenase: first direct observation of a nickel–iron interaction D. Schilter, V. Pelmenschikov, H. Wang, F. Meier, L. B. Gee, Y. Yoda, M. Kaupp, T. B. Rauchfuss, S. P. Cramer Chemical Communications Chem. Commun. 2014, 50, 13469–13472, 10.1039/C4CC04572F
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1403 Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by Brookhart’s Cationic Iridium(III) Pincer Complex T. T. Metsänen, P. Hrobárik, H. F. T. Klare, M. Kaupp, M. Oestreich Journal of the American Chemical Society 2014, 136, 6912–6915, 10.1021/ja503254f
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1396 Reversible [4Fe-3S] cluster morphing in an O2-tolerant [NiFe] hydrogenase S. Frielingsdorf, J. Fritsch, A. Schmidt, M. Hammer, J. Löwenstein, E. Siebert, V. Pelmenschikov, T. Jaenicke, J. Kalms, Y. Rippers, F. Lendzian, I. Zebger, C. Teutloff, M. Kaupp, R. Bittl, P. Hildebrandt, B. Friedrich, O. Lenz, P. Scheerer Nature Chemical Biology 2014, 10, 378–385, 10.1038/nchembio.1500
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1297 A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME) ] [UO (CH SiMe ) ] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl L. A. Seaman, P. Hrobárik, M. F. Schettini, S. Fortier, M. Kaupp, T. W. Hayton Angewandte Chemie International Edition 2013, 52, 3259–3263, 10.1002/anie.201209611
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1291 Refining the Interpretation of Near-Infrared Band Shapes in a Polyynediyl Molecular Wire M. Parthey, J. B. G. Gluyas, P. A. Schauer, D. S. Yufit, J. A. K. Howard, M. Kaupp, P. J. Low Chemistry - A European Journal 2013, 19, 9780–9784, 10.1002/chem.201301747
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1290 Syntheses, Spectroelectrochemical Studies, and Molecular and Electronic Structures of Ferrocenyl Ene-diynes K. B. Vincent, Q. Zeng, M. Parthey, D. S. Yufit, J. A. K. Howard, F. Hartl, M. Kaupp, P. J. Low Organometallics 2013, 32, 6022–6032, 10.1021/om400535y
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1289 Synthesis and Bonding in Carbene Complexes of an Unsymmetrical Dilithio Methandiide: A Combined Experimental and Theoretical Study V. H. Gessner, F. Meier, D. Uhrich, M. Kaupp Chemistry - A European Journal 2013, 19, 16729–16739, 10.1002/chem.201303115
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1288 From Bis(silylene) and Bis(germylene) Pincer-Type Nickel(II) Complexes to Isolable Intermediates of the Nickel-Catalyzed Sonogashira Cross-Coupling Reaction D. Gallego, A. Brück, E. Irran, F. Meier, M. Kaupp, M. Driess, J. F. Hartwig Journal of the American Chemical Society 2013, 135, 15617–15626, 10.1021/ja408137t
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1241 The HydG Enzyme Generates an Fe(CO)2(CN) Synthon in Assembly of the FeFe Hydrogenase H-Cluster J. M. Kuchenreuther, W. K. Myers, D. L. M. Suess, T. A. Stich, V. Pelmenschikov, S. A. Shiigi, S. P. Cramer, J. R. Swartz, R. D. Britt, S. J. George Science 2014, 343, 424–427, 10.1126/science.1246572
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1175 The Family of Ferrocene-Stabilized Silylium Ions: Synthesis, 29Si NMR Characterization, Lewis Acidity, Substituent Scrambling, and Quantum-Chemical Analyses K. Müther, P. Hrobárik, V. Hrobáriková, M. Kaupp, M. Oestreich Chemistry - A European Journal 2013, 19, 16579–16594, 10.1002/chem.201302885
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1144 IR-Monitored Photolysis of CO-Inhibited Nitrogenase: A Major EPR-Silent Species with Coupled Terminal CO Ligands L. Yan, V. Pelmenschikov, C. H. Dapper, A. D. Scott, W. E. Newton, S. P. Cramer Chemistry - A European Journal 2012, 18, 16349–16357, 10.1002/chem.201202072
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1143 Redox-Dependent Structural Transformations of the [4Fe-3S] Proximal Cluster in O2-Tolerant Membrane-Bound [NiFe]-Hydrogenase: A DFT Study V. Pelmenschikov, M. Kaupp Journal of the American Chemical Society 2013, 135, 11809–11823, 10.1021/ja402159u
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884 Assessment of Higher-Order Spin-Orbit Effects on Electronic g-Tensors of d 1 Transition-Metal Complexes by Relativistic Two- and Four-Component Methods P. Hrobárik, M. Repiský, S. Komorovský, V. Hrobárikova, M. Kaupp Theoretical Chemistry Accounts 2011, 3, 715–725, 10.1007/a00214-011-0951-7
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882 Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham-Stephens Model P. Hrobárik, V. Hrobárikova, F. Meier, M. Repisky, S. Komorovsky, M. Kaupp The Journal of Physical Chemistry A 2011, 3, 5654–5659, 10.1021/jp202327z
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881 Elucidating mechanisms in haem copper oxidases: The high-affinity QH binding site in quinol oxidase as studied by DONUT-HYSCORE spectroscopy and DFT F. MacMillan, S. Kacprzak, P. Hellwig, S. Grimaldi, H. Michel, M. Kaupp The Royal Society of Chemistry 2011, 3, 315–344, 10.1039/C005149G
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878 A Neutral, Monomeric Germanium (I) Radical W. D. Woodul, E. Carter, R. Müller, A. F. Richards, A. Stasch, M. Kaupp, D. M. Murphy, M. Driess, C. Jones Journal of the American Chemical Society 2011, 3, 10074–10077, 10.1021/ja204344e
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877 Computation of Hyperfine Tensors for Dinuclear MnIIIMnIV Complexes by Broken-Symmetry Approaches: Anisotropy Transfer Induced by Local Zero-Field Splitting J. Schraut, A. V. Arbuznikov, S. Schinzel, M. Kaupp ChemPhysChem 2011, 3, 3170–3179, 10.1002/cphc.201100443
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876 Giant Spin-Orbit Effects on NMR Shifts in Diamagnetic Actinide Complexes: Guiding the Search of Uranium (VI) Hydride Complexex in the Correct Spectral Range P. Hrobárik, V. Hrobárikova, A. H. Greif, M. Kaupp Angewandte Communications 2012, 3, 10884–10888, 10.1002/anie.201204634
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875 Predicting the Localized/Delocalized Character of Mixed-Valence Diquinone Radical Anions. Toward the Right Answer for the Right Reason M. Renz, M. Kaupp The Journal of Physical Chemistry A 2012, 2, 10629–10637, 10.1021/jp308294r
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874 A Heterobimetallic Approach To Stabilize the Elusive Disulfur Radical Trianion ("Subsulfide") S. Yao, P. Hrobárik, F. Meier, R. Rudolph, E. Bill, E. Irran, M. Kaupp, M. Driess Chemistry - A European Journal 2013, 3, 1246–1253, 10.1002/chem.201203642
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812 Neutral Metal Atoms Acting as a Leaving Group in Gas-Phase SN2 Reactions: M(CH3)+ + NH3 -> CH3NH3+ + M (M = Zn, C, Hg) H. Schwarz, R. Kretschmer, M. Schlangen, M. Kaupp Organometallics 2012, 31, 3816–3824, 10.1021/om300116c
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663 Structure of the Oxygen-Rich Cluster Cation Al2O7+ and its Reactivity toward Methane and Water H. Schwarz, Z. C. Wang, T. Weiske, R. Kretschmer, M. Schlangen, M. Kaupp Journal of the American Chemical Society 2011, 133, 16930–16937, 10.1021/ja206258x
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