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)
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.