| 2020 | Andrew W. Cook, Peter Hrobarik, Peter L. Damon, Guang Wu, Trevor W. Hayton: A Ketimide-Stabilized Palladium Nanocluster with a Hexagonal Aromatic Pd7 Core. In: Inorganic Chemistry, 2020, 1471-1480 |
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| 2019 | Kimberly C. Mullane, Peter Hrobarik, Thibault Cheisson, Brian C. Manor, Patrick J. Carroll, Eric J. Schelter: 13C NMR Shifts as an Indicator of U?C Bond Covalency in Uranium(VI) Acetylide Complexes: An Experimental and Computational Study. In: Inorganic Chemistry, 2019, 4152-4163 |
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| 2019 | Julien Fuchs, Elisabeth Irran, Peter Hrobarik, Hendrik F. T. Klare, Martin Oestreich: Si?H Bond Activation with Bullocks Cationic Tungsten(II) Catalyst: CO as Cooperating Ligand. In: Journal of the American Chemical Society, 2019, 18845-18850 |
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| 2019 | Andrew W. Cook, Peter Hrobarik, Peter L. Damon, Daniel Najera, Branislav Horvath, Guang Wu, Trevor W. Hayton: Synthesis and Characterization of a Linear, Two-Coordinate Pt(II) Ketimide Complex. In: Inorganic Chemistry, 2019, 15927-15935 |
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| 2018 | Wen Wu, David Rehe, Peter Hrobarik,,Anna Y. Kornienko, Thomas J. Emge, John G. Brennan: Molecular Thorium Compounds with Dichalcogenide Ligands: Synthesis, Structure, 77Se NMR Study, and Thermolysis. In: Inorganic Chemistry, 2018, 14821-14833 |
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| 2018 | Kostas Seintis, Çi?dem ?ahin, Ivica Sigmundova, Elias Stathatos, Peter Hrobarik, Mihalis Fakis: Solvent-Acidity-Driven Change in Photophysics and Significant Efficiency Improvement in Dye-Sensitized Solar Cells of a Benzothiazole-Derived Organic Sensitizer. In: Journal of Physical Chemistry C, 2018, 20122-20134 |
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| 2018 | Marissa Ringgold, David Rehe, Peter Hrobarik, Anna Y. Kornienko, Thomas J. Emge, John G. Brennan: Thorium Cubanes Synthesis, Solid-State and Solution Structure, Thermolysis, and Chalcogen Exchange Reactions. In: Inorganic Chemistry, 2018, 7129-7141 |
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| 2018 | Luca Rocchigiani, Julio Fernandez-Cestau, Isabelle Chambrier, Peter Hrobarik, Manfred Bochmann: Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of cis/trans-Influence on Stability, Insertion Chemistry and NMR Chemical Shifts. In: Journal of the American Chemical Society, 2018, 8287-8302 |
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| 2017 | Francis Forster, Toni T. Metsänen, Elisabeth Irran, Peter Hrobarik, Martin Oestreich: Cooperative AlH Bond Activation in DIBALH: Catalytic Generation of an Alumenium-Ion-Like Lewis Acid for Hydrodefluorinative FriedelCrafts Alkylation. In: Journal of the American Chemical Society, 2017, 16334-16342 |
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| 2017 | Sebastian Gohr, Peter Hrobarik, Martin Kaupp: Four-Component Relativistic Density Functional Calculations of EPR Parameters for Model Complexes of Tungstoenzymes. In: Journal of Physical Chemistry A, 2017, 9106-9117 |
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| 2017 | Roberto Di Remigio, Michal Repisky, Stanislav Komorovsky, Peter Hrobarik, Luca Frediani, Kenneth Ruud: Four-Component Relativistic Density Functional Theory with the Polarisable Continuum Model: Application to EPR Parameters and Paramagnetic NMR Shifts. In: Molecular Physics, 2017, 214-227 |
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| 2017 | Anja H. Greif, Peter Hrobarik, Martin Kaupp: Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes. In: Chemistry - A European Journal, 2017, 9790-9803 |
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| 2017 | Danil E. Smiles, Guang Wu, Peter Hrobarik, Trevor W. Hayton: Synthesis, Thermochemistry, Bonding and 13C NMR Shift Analysis of a Phosphorano-Stabilized Carbene of Thorium. In: Organometallics, 2017, 4519-4524 |
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| 2016 | Adrian C. Stelzer, Peter Hrobarik, Thomas Braun, Martin Kaupp, Beatrice Braun-Cula: 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. In: Inorganic Chemistry, 2016, 4915-4923 |
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| 2016 | Anja H. Greif, Peter Hrobarik, Jochen Autschbach, Martin Kaupp: Giant Spin-Orbit Effects on 1H and 13C NMR Shifts for Uranium(VI) Complexes Revisited: Role of the Exchange-Correlation Response Kernel, Bonding Analyses, and New Predictions. In: Physical Chemistry Chemical Physics, 2016, 30462-30474 |
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| 2016 | Michael Bühl, Sharon E. Ashbrook, Daniel M. Dawson, Rachel A. Doyle, Peter Hrobarik, Martin Kaupp, Iain A. Smellie: Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study. In: Chemistry - A European Journal, 2016, 15328-15339 |
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| 2016 | Elizabeth A. Pedrick, Peter Hrobarik, Lani A. Seaman, Guang Wu, Trevor W. Hayton: Synthesis, Structure and Bonding of Hexaphenyl Thorium(IV): Observation of a Non-Octahedral Structure. In: Chemical Communications, 2016, 689-692 |
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| 2016 | Danil E. Smiles, Guang Wu, Peter Hrobarik, Trevor W. Hayton: 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. In: Journal of the American Chemical Society, 2016, 814-825 |
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| 2015 | Anja H. Greif, Peter Hrobarik, Veronika Hrobarikova, Alexei V. Arbuznikov, Jochen Autschbach, Martin Kaupp: A Relativistic Quantum-Chemical Analysis of the trans Influence on 1H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes. In: Inorganic Chemistry, 2015, 7199-7208 |
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| 2015 | Sebastian Gohr, Peter Hrobarik, Michal Repisky, Stanislav Komorovsky, Kenneth Ruud, Martin Kaupp: Four-Component Relativistic Density Functional Theory 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. In: Journal of Physical Chemistry A, 2015, 12892-12905 |
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| 2015 | Timo Stahl, Peter Hrobarik, C. David F. Konigs, Yasuhiro Ohki, Kazuyuki Tatsumi, Sebastian Kemper, Martin Kaupp, Hendrik F. T. Klare, Martin Ostreich: Mechanism of the cooperative silane SiH bond
activation at Ru-S bonds. In: Chemical Science, 2015, 4324-4334 |
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| 2014 | Mihalis Fakis, Peter Hrobarik, Oleksandr Yushchenko, Ivica Sigmundova, Marius Koch, Arnulf Rosspeintner, Elias Stathatos, Eric Vauthey: Excited State and Injection Dynamics of Triphenylamine Sensitizers Containing a Benzothiazole Electron-Accepting Group on TiO2 and Al2O3 Thin Films. In: Journal of Physical Chemistry C, 2014, 28509-28519 |
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| 2014 | Toni T. Metsanen, Peter Hrobarik, Hedrik F. T. Klare, Martin Kaupp, Martin Oestreich: Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by Brookhart's Cationic Iridium(III) Pincer Complex. In: Journal of the American Chemical Society, 2014, 6912-6915 |
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| 2014 | Peter Hrobarik, Veronika Hrobarikova, Vladislav Semak, Peter Kasak, Erik Rakovsky, Ioannis Polyzos, Mihalis Fakis, Peter Persephonis: Quadrupolar Benzobisthiazole-Cored Arylamines as Highly Efficient Two-Photon Absorbing Fluorophores. In: Organic Letters, 2014, 6358-6361 |
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| 2013 | Shenglai Yao, Peter Hrobarik, Florian Meier, Robert Rudolph, Eckhard Bill, Elisabeth Irran, Martin Kaupp, Matthias Driess: A Heterobimetallic Approach To Stabilize the Elusive Disulfur Radical Trianion ('Subsulfide') S2(3-). In: Chemistry - A European Journal, 2013, 1246-1253 |
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| 2013 | Lani A. Seaman, Peter Hrobarik, Michael F. Schettini, Skye Fortier, Martin Kaupp, Trevor W. Hayton: A Rare Uranyl(VI)-Alkyl Ate Complex [Li(DME)1.5]2[UO2(CH2SiMe3)4] and Its Comparison with a Homoleptic Uranium(VI)-Hexaalkyl. In: Angewandte Chemie-International Edition, 2013, 3259-3263 |
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| 2013 | Mihalis Fakis, Peter Hrobarik, Elias Stathatos, Vassilis Giannetas, Peter Persephonis: A Time Resolved Fluorescence and Quantum Chemical Study of the Solar Cell Sensitizer D149. In: Dyes and Pigments, 2013, 304-312 |
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| 2013 | Kristine Muether, Peter Hrobarik, Veronika Hrobarikova, Martin Kaupp, Martin Oestreich: The Family of Ferrocene-Stabilized Silylium Ions: Synthesis, Si-29 NMR Characterization, Lewis Acidity, Substituent Scrambling, and Quantum-Chemical Analyses. In: Chemistry - A European Journal, 2013, 16579-16594 |
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| 2012 | Peter Hrobarik, Veronika Hrobarikova, Anja H. Greif, Martin Kaupp: Giant Spin-Orbit Effects on NMR Shifts in Diamagnetic Actinide Complexes: Guiding the Search of Uranium(VI) Hydride Complexes in the Correct Spectral Range. In: Angewandte Chemie International Edition, 2012, 10884-10888 |
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| 2012 | Peter Hrobarik, Veronika Hrobarikova, Anja H. Greif, Martin Kaupp: Gigantische Spin-Bahn-Effekte auf NMR-Verschiebungen in diamagnetischen Actinoid-Komplexen: Richtlinien für die Suche nach Uran(VI)-Hydridkomplexen. In: Angewandte Chemie, 2012, 11042-11046 |
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| 2012 | Tobias A. Engesser, Peter Hrobarik, Nils Trapp, Philipp Eiden, Harald Scherer, Martin Kaupp, Ingo Krossing: [TeX3]+ Cations Stabilized by the Weakly Coordinating [Al(ORF)4]− Anion: FIR Spectra, Raman Spectra, and Evaluation of an Abnormal Halogen Dependence of the 125Te NMR Chemical Shifts. In: ChemPlusChem, 2012, 643-651 |
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| 2011 | Peter Hrobarik, Michal Repisky, Stanislav Komorovsky, Veronika Hrobarikova, Martin Kaupp: Assessment of higher-order spin-orbit effects on electronic g-tensors of d(1) transition-metal complexes by relativistic two- and four-component methods. In: Theoretical Chemistry Accounts, 2011, 715-725 |
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| 2011 | Peter Hrobarik, Veronika Hrobarikova, Ivica Sigmundova, Pavol Zahradnik, Mihalis Fakis, Ioannis Polyzos, Peter Persephonis: Benzothiazoles with Tunable Electron-Withdrawing Strength and Reverse Polarity: A Route to Triphenylamine-Based Chromophores with Enhanced Two-Photon Absorption. In: Journal of Organic Chemistry, 2011, 8726-8736 |
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| 2011 | Peter Hrobarik, Veronika Hrobarikova, Florian Meier, Michal Repisky, Stanislav Komorovsky, Martin Kaupp: Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham-Stephens Model. In: Jornal of Physical Chemistry A, 2011, 5654-5659 |
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| 2010 | Veronika Hrobarikova, Peter Hrobarik, Peter Gajdos, Ioannis Fitilis, Mihalis Fakis, Peter Persephonis, Pavol Zahradnik: Benzothiazole-Based Fluorophores of Donor-pi-Acceptor-pi-Donor Type Displaying High Two-Photon Absorption. In: Journal of Organic Chemistry, 2010, 3053-3068 |
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| 2010 | Peter Hrobarik, Ivica Sigmundova, Pavol Zahradnik, Peter Kasak, Vladimir Arion, Edith Franz, Koen Clays: Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses?. In: Journal of Physical Chemistry C, 2010, 22289-22302 |
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| 2009 | Sebastian Kemper, Peter Hrobarik, Martin Kaupp, Nils E. Schlörer: Jacobsen's Catalyst for Hydrolytic Kinetic Resolution: Structure Elucidation of Paramagnetic Co(III) Salen Complexes in Solution via Combined NMR and Quantum Chemical Studies. In: Journal of the American Chemical Society, 2009, 4172-4173 |
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| 2009 | Peter Hrobarik, Olga L. Malkina, Vladimir G. Malkin, Martin Kaupp: Relativistic Two-Component Calculations of Electronic g-Tensor for Oxo-Molybdenum(V) and Oxo-Tungsten(V) Complexes: The Important Role of Higher-Order Spin-Orbit Contributions. In: Chemical Physics, 2009, 229-235 |
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| 2008 | Peter Hrobarik, Martin Kaupp, Sebastian Riedel: Is Allred's [Hg(cyclam)](3+) a True Mercury(III) Complex ?. In: Angewandte Chemie International Edition, 2008, 8631-8633 |
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