Paul Jerabek Wissenschaftliche Publikationen

Paper

  • 42: "Hydrogenation via a low energy mechanochemical approach: the MgB2 case": C. Pistidda, A. Santhosh, P. Jerabek, Y. Shang, A. Girella, C. Milanese, M. Dore, S. Garroni, S. Bordignon, M. R. Chierotti, T. Klassen, M. Dornheim, J. Phys. Energy 2021, 3, 044001 (DOI).
  • 41: "Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas": O. R. Smits, J.-M. Mewes, P. Jerabek, P. Schwerdtfeger, Angew. Chem. Int. Ed. 2020, 59, 23636-23640 (DOI).
  • 41(b): "Oganesson: Ein Edelgas, das weder edel noch ein Gas ist": O. R. Smits, J.-M. Mewes, P. Jerabek, P. Schwerdtfeger, Angew. Chem. 2020, 52, 23843-23848 (DOI).
  • 40: "Quantitative and Chemically Intuitive Evaluation of the Nature of M-L Bonds in Paramagnetic Compounds: Application of EDA-NOCV Theory to Spin Crossover Complexes": L. Bondi, A. L. Garden, P. Jerabek, F. Totti, S. Brooker, Chem. Eur. J. 2020, 26, 13677-13685 (DOI).
  • 39: "First-principles melting of krypton and xenon based on many-body relativistic coupled-cluster interaction potentials": O. R. Smits, P. Jerabek, E. Pahl, P. Schwerdtfeger, Phys. Rev. B 2020, 101, 104103 (DOI).
  • 38: "Catalytic Asymmetric Fluorination of Copper Carbene Complexes: Preparative Advances and a Mechanistic Rationale": M. Buchsteiner, L. Martinez-Rodriguez, P. Jerabek, I. Pozo, M. Patzer, N.Nöthling, C. W. Lehmann, A. Fürstner, Chem. Eur. J. 2020, 26, 2509-2515 (DOI).
  • 37(b): "Oganesson ist ein Halbleiter: Über die relativistische Bandlückenkontraktion in den schwersten Edelgasen": J.-M. Mewes, P. Jerabek, O. R. Smits, P. Schwerdtfeger, Angew. Chem. 2019, 40, 14398-14402 (DOI).
  • 37: "Oganesson Is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solids": J.-M. Mewes, P. Jerabek, O. R. Smits, P. Schwerdtfeger, Angew. Chem. Int. Ed. 2019, 58, 14260-14264 (DOI).
  • 36: "Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory": P. Jerabek, O. R. Smits, J.-M. Mewes, K. A. Peterson, P. Schwerdtfeger, J. Phys. Chem. A 2019, 123, 4201-4211 (DOI).
  • 35: "Experimental FTIR and theoretical Investigation of the molecular structure and vibrational spectra of acetanilide": Y. Umar, Nedal Abu-Thabit, P. Jerabek, P. Ramasami, JTCC 2019, 18, 1950009 (DOI).
  • 34: "Ligands Based on Phosphine-Stabilized Aluminum(I), Boron(I), and Carbon(0)": L. Vondung, P. Jerabek, R. Langer, Chem. Eur. J. 2019, 25, 3068-3076 (DOI).
  • 33: "Dative and electron-sharing bonding in transition metal compounds": P. Jerabek, P. Schwerdtfeger, G. Frenking, J. Comp. Chem. 2019, 40, 247-264 (DOI).
  • 32: "Suppressed Phosphine Dissociation by Polarization Effects on the Donor-Acceptor Bonds in [Ni(PEt3)4-n(ECp*)n] (E = Al, Ga)": J. Hornung, J. Weßing, P. Jerabek, C. Gemel, A. Pöthig, G. Frenking, R. A. Fischer, Inorg. Chem. 2018, 57, 12657-12664 (DOI).
  • 31: "Static dipole polarizability of palladium from relativistic coupled-cluster theory": P. Jerabek, P. Schwerdtfeger, J. K. Nagle, Phys. Rev. A 2018, 98, 012508 (arXiv).
  • 30(b): "Ein hundert Jahre altes Experiment auf dem Prüfstand: hochgenaue Ab-Initio-Monte-Carlo-Schmelzsimulationen von Radon": O. Smits, P. Jerabek, E. Pahl, P. Schwerdtfeger, Angew. Chem. 2018, 130, 10109-10113 (DOI).
  • 30: "A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon": O. Smits, P. Jerabek, E. Pahl, P. Schwerdtfeger, Angew. Chem. Int. Ed. 2018, 57, 9961-9964 (DOI).
  • 29: "Tipping the Balance between Ligand and Metal Protonation due to Relativistic Effects: Unusually High Proton Affinity in Gold(I) Pincer Complexes": P. Jerabek, L. Vondung, P. Schwerdtfeger, Chem. Eur. J. 2018, 24, 6047-6051 (DOI).
  • 28: "The Light-Driven Isomerization of Aqueous Nitrate: A Theoretical Perspective": J.-M. Mewes, P. Jerabek, D. S. Bohle, P. Schwerdtfeger, ChemPhotoChem 2018, 2, 725-733 (DOI). (Cover page)
  • 27: "Electron and Nucleon Localization Functions of Oganesson: Approaching the Thomas-Fermi Limit": P. Jerabek, B. Schuetrumpf, P. Schwerdtfeger, W. Nazarewicz, Phys. Rev. Lett. 2018, 120, 053001 (arXiv). Featured: PRL Cover Page, Editor's Suggestion and APS Viewpoint, Nature Research Highlight, Physics Today, Phys.org (1), Phys.org (2), Pro-Physik, NZ Herald, Futura Sciences, ScienceNews, Chemistry World, Scinexx, Periodista Digital, Tekniikan Maailma, Science Post, Ingeniøren, Science Alert, The Talking Democrat, Huffington Post.
  • 26: "A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer": P. Jerabek, O. Smits, E. Pahl, P. Schwerdtfeger, Mol. Phys. 2018, 1, 1-8 (DOI). Cover page of this issue.
  • 25: "Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu)": P. Jerabek, B. von der Esch, H. Schmidbaur, P. Schwerdtfeger, Inorg. Chem. 2017, 56, 14624-14631 (DOI).
  • 24: "The Oxygen-Rich Beryllium Oxides BeO4 and BeO6": Q. Zhang, P. Jerabek, M. Chen, M. Zhou, Mingfei, G. Frenking, Angew. Chem. Int. Ed. 2016, 55, 10863-10867 (DOI).
  • 23: "Zn...Zn interactions at nickel and palladium centers": K. Freitag, M. Molon, P. Jerabek, K Dilchert, C. Rösler, R. W. Seidel, C Gemel, G. Frenking, R. A. Fischer, Chem. Sci. 2016, 7, 6413-6421 (DOI).
  • 22: "Understanding the F 1s NEXAFS Dichroism in Fluorinated Organic Semiconductors": M. Klues, P. Jerabek, T. Breuer, M. Oezehlt, K. Hermann, R. Berger, G. Witte, J. Phys. Chem. C 2016, 120, 12693-12705 (DOI).
  • 21: "Stepwise Synthesis of Siloxane-Substituted Oligoarsanes and Structural Investigation of Alkaline Earth Metal Derivatives": C. Clobes, P. Jerabek, I. Nussbruch, G. Frenking, C. von Hänisch, Eur. J. Inorg. Chem. 2015, 3264-3273 (DOI).
  • 20(b): "Die σ-aromatischen Cluster [Zn3]+ und [Zn2Cu] - kleinste molekulare Bausteine für Messing": K. Freitag, C. Gemel, P. Jerabek, I. M. Oppel, R. W. Seidel, G. Frenking, H. Banh, K. Dilchert, R. A. Fischer, Angew. Chem. 2015, 127, 4370-4374 (DOI).
  • 20: "The σ-Aromatic Clusters [Zn3]+ und [Zn2Cu]: Embryonic Brass": K. Freitag, C. Gemel, P. Jerabek, I. M. Oppel, R. W. Seidel, G. Frenking, H. Banh, K. Dilchert, R. A. Fischer, Angew. Chem. Int. Ed. 2015, 54, 4445-4449 (DOI).
  • 19: "Dizinc Cation [Zn2]2+ Trapped In A Homoleptic Metalloid Coordination Environment Stabilized by Dispersion Forces: [Zn2(GaCp*)6][BAr4F]2": K. Freitag, H. Banh, C. Gemel, P. Jerabek, R. W. Seidel, G. Frenking, R. A. Fischer, Inorg. Chem. 2014, 54, 352-358 (DOI).
  • 18: "Coinage Metals Binding as Main Group Elements: Structure and Bonding of the Carbene Complexes [TM(cAAC)2] and [TM(cAAC)2]+": P. Jerabek, H. W. Roesky, G. Bertrand, G. Frenking, J. Am. Chem. Soc. 2014, 136, 17123-17135 (DOI).
  • 17: "Hume-Rothery Phase-Inspired Metal-Rich Molecules: Cluster Expansion of [Ni(ZnMe)6(ZnCp*)2]": M. Molon, C. Gemel, P. Jerabek, L. Trombach, G. Frenking, R. A. Fischer, Inorg. Chem. 2014, 53, 10403-10411 (DOI).
  • 16: "Bonding analysis of telluroketones H2A=Te (A = C, Si, Ge)": N. B. Jaufeerally, P. Ramasami, P. Jerabek, G. Frenking, J. Mol. Mod. 2014, 20, 2433-2440 (DOI).
  • 15: "Isolation of Neutral Mononuclear Copper Complexes Stabilized by Two Cyclic (Alkyl)(amino)carbenes": D. S. Weinberger, N. A. SK, K. C. Mondal, M. Melaimi, G. Bertrand, A. C. Stückl, H. W. Roesky, B. Dittrich, S. Demeshko, B. Schwederski, W. Kaim, P. Jerabek, G. Frenking, J. Am. Chem. Soc. 2014, 136, 6235-6238 (DOI).
  • 14: "A Novel Concept for the Synthesis of Multiply Doped Gold Clusters": A. Puls, P. Jerabek, W. Kurashige, M. Förster, M. Molon, T. Bollermann, M. Winter, C. Gemel, Y. Negishi, G. Frenking, R. A. Fischer, Angew. Chem. Int. Ed. 2014, 53, 4327-4331 (DOI).
  • 14(b): "Ein neuartiges Konzept zur Synthese mehrfach dotierter Goldcluster": A. Puls, P. Jerabek, W. Kurashige, M. Förster, M. Molon, T. Bollermann, M. Winter, C. Gemel, Y. Negishi, G. Frenking, R. A. Fischer, Angew. Chem. 2014, 126, 4415-4419 (DOI).
  • 13: "Experimental Charge Density Study of a Silylone": B. Niepötter, R. Herbst-Irmer, D. Kratzert, P. P. Samuel, K. C. Mondal, H. W. Roesky, P. Jerabek, G. Frenking, D. Stalke, Angew. Chem. Int. Ed. 2014, 53, 2766-2770 (DOI).
  • 13(b): "Experimentelle Elektronendichteuntersuchung eines Silylons": B. Niepötter, R. Herbst-Irmer, D. Kratzert, P. P. Samuel, K. C. Mondal, H. W. Roesky, P. Jerabek, G. Frenking, D. Stalke, Angew. Chem. 2014, 126, 2806-2811 (DOI).
  • 12: "Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4": P. Jerabek,, G. Frenking, Theor. Chem. Acc. 2014 133, 1447, 1-9 (DOI).
  • 11: "Nearly Degenerate Isomers of C(BH)2: Cumulene, Carbene, or Carbone?": S. R. Barua, W. D. Allen,E. Kraka, P. Jerabek,, R. Sure, G. Frenking, Chem. Eur. J. 2013, 19, 15941-15954 (DOI).
  • 10: "[3+2] Fragmentation of an [RP5Cl]+ Cage Cation Induced by a N-Heterocyclic Carbene": M. H. Holthausen, S. K. Surmiak, P. Jerabek,, G. Frenking, J. J. Weigand, Angew. Chem. Int. Ed. 2013, 52, 11078-11082 (DOI).
  • 9: "Structures and energies of [C4S4]q (q = +1, 0, -1) isomers. A theoretical study": P. Jerabek, G. Frenking, Int. J. Mass Spectrom. 2013, 354-355, 342-345 (DOI).
  • 8: "Isolierung neutraler mono- und dinuklearer Goldkomplexe von cyclischen Alkyl(amino)carbenen": D. S. Weinberger, M. Melaimi, C. E. Moore, A. L. Rheingold, G. Frenking, P. Jerabek, G. Bertrand, Angew. Chem. 2013, 125, 9134-9137 (DOI). Highlight in: "24-carat chemistry": R. Doherty, Nature Chemistry 2013, 5, 728.
  • 8(b): "Isolation of Neutral Mono- and Dinuclear Gold Complexes of Cyclic (Alkyl)(amino)carbenes": D. S. Weinberger, M. Melaimi, C. E. Moore, A. L. Rheingold, G. Frenking, P. Jerabek, G. Bertrand, Angew. Chem. Int. Ed. 2013, 52, 8964-8967 (DOI). Highlight in: "24-carat chemistry": R. Doherty, Nature Chemistry 2013, 5, 728.
  • 7: "The Organozinc Rich Compounds [Cp*M(ZnR)5] (M = Fe, Ru; R = Cp*, Me, Cl, Br).": M. Molon, C. Gemel, R. W. Seidel, P. Jerabek, G. Frenking, R. A. Fischer, Inorg. Chem. 2013, 52 (12), 7152-7160 (DOI).
  • 6: "Reductive elimination: a pathway to low-valent aluminium species": C. Ganesamoorthy, S. Loerke, C. Gemel, P. Jerabek, M. Winter, G. Frenking, R. A. Fischer, Chem. Comm. 2013, 49, 2858-2860 (DOI). (Cover page)
  • 5: "A Crystalline Singlet Phosphinonitrene: A Nitrogen Atom-Transfer Agent": F. Dielmann, O. Back, M. Henry-Ellinger, P. Jerabek, G. Frenking, G. Bertrand, Science 2012, 337, 1526-1528 (DOI).
  • 4: "Oligonuclear Molecular Models of Intermetallic Phases": T. Bollermann, M. Molon, C. Gemel, K. Freitag, R. W. Seidel, M. Hopffgarten, P. Jerabek, G. Frenking, R. A. Fischer, Chem. Eur. J. 2012, 18, 4909-4915 (DOI).
  • 3: "Ligand-Stabilized [P4]2+-Cations": M. Donath, E. Conrad, P. Jerabek, G. Frenking, R. Fröhlich, N. Burford, J. Weigand, Angew. Chem. Int. Ed. 2012, 51, 2964-2967 (DOI).
  • 2: "Hunting Dimers": A. Y. Rogachev, P. Jerabek, S. Klein, G. Frenking, R. Hoffmann, Theor. Chem. Acc. 2012, 131, 1149 (DOI).
  • 1: "The Rich Chemistry of [Zn2Cp*2]": T. Bollermann, K. Freitag, C. Gemel, M. Molon, R. W. Seidel, M. von Hopffgarten, P. Jerabek, G. Frenking, R. A. Fischer, Inorg. Chem. 2011, 50 (20), 10486-10492 (DOI).


  • Stipendien

  • 2017: Rückkehr-Stipendium der Alexander von Humboldt-Stiftung (1 Jahr, angetreten 2018)
  • 2014: Feodor-Lynen-Forschungsstipendium für Postdoktoranden der Alexander von Humboldt-Stiftung (2 Jahre, angetreten 2015)
  • Talks

  • Helmholtz-Zentrum Geesthacht: Invited Talk, 2019, Geesthacht (Germany).
  • Chemiedozententagung 2019: Contributed Talk, 2019, Koblenz (Germany).
  • Universität Graz: Invited Talk, 2019, Graz (Austria).
  • TU Berlin: Invited Talk, 2019, Berlin (Germany).
  • GSI: Invited Talk, 2019, Darmstadt (Germany).
  • CCMSE-2018: Invited Talk, 2018, Rota (ES).
  • University of Otago: Invited Talk, 2018, Dunedin (NZ).
  • Humboldt Kolleg 2017: Contributed Talk, 2017, Wellington (NZ).
  • REHE-2017: Contributed Talk, 2017, Marburg (Germany).
  • University of Otago: Invited Talk, 2017, Dunedin (NZ).
  • NZIC-16: Contributed Talk, 2016, Queenstown (NZ).
  • University of North Texas: Invited Talk, 2016, Denton (Texas, USA).
  • CCMSE-2016: Invited Talk, 2016, Rota (ES).
  • Konferenzposter

  • 54. Symposium für Theoretische Chemie, Halle (STC 2018)
  • 11th World Association of Theoretical and Computational Chemists, Munich (WATOC 2017)
  • 9th International Society for Theoretical Chemical Physics, Grand Forks, ND (ISTCP 2016)
  • 51. Symposium für Theoretische Chemie, Potsdam (STC 2015)
  • Humboldt-Netzwerktreffen, Würzburg (2014)
  • 49. Symposium für Theoretische Chemie, Erlangen (STC 2013)
  • 48. Symposium für Theoretische Chemie, Karlsruhe (STC 2012)
  • Modeling of Molecular Properties, Heidelberg (MolMod2011)
  • 9th World Association of Theoretical and Computational Chemists, Santiago de Compostela (WATOC 2011)
  • 46. Symposium für Theoretische Chemie, Münster (STC 2010)
  • Gutachtertätigkeiten (Publons-Profil)

  • Chemical Communications
  • Inorganic Chemistry
  • Journal of Computational Chemistry
  • Organometallics
  • ChemPhysChem
  • Molecular Physics
  • Chemistry - An Asian Journal
  • International Journal of Quantum Chemistry
  • Zeitschrift für Anorganische und Allgemeine Chemie
  • Computational and Theoretical Chemistry
  • Lehrveranstaltungen

  • ADF-Workshop (20 Teilnehmer, 2 Tage): XIIth Workshop on Modern Methods in Quantum Chemistry 2019, Mariapfarr (Austria).
  • Chemical Bonding with ADF (26 Teilnehmer, 2 Tage): University of Otago 2017, Dunedin (NZ).
  • Hands-on-ADF-Workshop (20 Teilnehmer, 1 Tag): University of North Texas 2016, Denton (Texas, USA).
  • Hauptorganisator "Bonding Analysis Workshop" (70 internationale Teilnehmer, 5 Tage): Philipps-Universität Marburg 2015, Marburg.
  • Lehrauftrag der Technischen Hochschule Mittelhessen (40 Teilnehmer, 5 Tage): Brückenkurs Chemie 2014, 2015 Gießen.
  • ADF-Workshop (60 Teilnehmer, 2 Tage): Winter School on Modeling Chemical and Biological (Re)Activity - MCBR 2014, Hyderabad (Indien). (Alle Dateien zum Workshop können hier heruntergeladen werden.)
  • Abschlussarbeiten

  • "Clusterartige und hochkoordinierte Metallkomplexe: Analyse von Übergangsmetallverbindungen in ungewöhnlichen Bindungssituationen": Dissertation, 2014, Marburg. (PDF)
  • "Bindungstheoretische Untersuchungen der Systeme des Typs YE-X-EY. Neue divalente Element(0)-Verbindungen": Diplomarbeit, 2010, Marburg.