Paul Jerabek
Group Leader Computational Materials Design
Deputy Head of Department of Materials Design
Helmholtz-Zentrum Hereon, Max-Planck-Straße 1, 21502 Geesthacht
Education
Dr. rer. nat.
Philipps-Universität Marburg, Marburg
Thesis: Clusterartige und hochkoordinierte Metallkomplexe (grade: excellent)
Supervisor: Prof. Dr. Gernot Frenking
Dipl.-Chem.
Philipps-Universität Marburg, Marburg
Thesis: Bindungstheoretische Untersuchungen der Systeme des Typs YE-X-EY (grade: very good)
Supervisor: Prof. Dr. Gernot Frenking
Studies of Chemistry
Philipps-Universität Marburg, Marburg
Professional experience
Deputy Head of Department of Materials Design
Helmholtz-Zentrum Hereon, Geesthacht
Department administration and representation, third-party funding acquisition, research strategy planning, digital transformation.
Co-Leader, German-New Zealand Green Hydrogen Centre (He Honoka Hauwai)
Helmholtz-Zentrum Hereon / University of Otago, Geesthacht / Dunedin
Administration and representation, strategic planning, networking, funding acquisition, event organization.
Group Leader “Metal Hydride Modeling”
Helmholtz-Zentrum Hereon, Geesthacht
First-principles molecular dynamics, CALPHAD and phase-field simulations for the characterization and optimization of novel metal hydride materials for large-scale hydrogen storage. Close collaborations with Lawrence Livermore National Laboratory (USA) and the University of Otago (New Zealand).
Humboldt Return Fellow
Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr
Theoretical investigation of physical properties of oganesson; substituent and solvent effects on switching temperature in Fe(II) spin-crossover complexes; reaction mechanism exploration for asymmetrical, homogeneous catalysis; bonding situation and electronic properties of pincer complexes.
Postdoctoral Research Assistant
Massey University, Auckland
Monte-Carlo melting simulations of heavy and superheavy elements; first-principles molecular dynamics simulations of coinage metals in liquid and solid phase; highly accurate calculations of atomic polarizabilities.
Feodor Lynen Research Fellow
Massey University, Auckland
Photochemistry of small molecules in different environments; influence of relativistic and solvent effects on atomic and molecular bonding properties; development of highly accurate ab-initio many-body potentials for heavy and superheavy elements.
Postdoctoral Research Assistant
Philipps-Universität Marburg, Marburg
Method development (C) for core electron spectroscopy of organic molecules on surfaces; density functional theory based investigation of transition metal clusters and complexes.
Research Assistant
Philipps-Universität Marburg, Marburg
Quantum chemical investigation of main-group and transition metal compounds in collaboration with experimental groups in Bochum, München, Göttingen, Dresden, Münster and San Diego. Redesign of the lab course in Theoretical Chemistry.
Student Assistant
Philipps-Universität Marburg, Marburg
Supervision of lab courses in Physical Chemistry and Chemistry for Medical Students.
Third-party funding
Sustainable TiFe Generation from Secondary Sources
BMBF (Germany) · Principal Investigator · 1.5 M€ · 3 years
HIDA Visiting Researcher Grant (with S. Faouri)
Helmholtz Association · Host · 10 k€ · 2 months
HIDA Visiting Researcher Grant (with A. Rowberg)
Helmholtz Association · Host · 15 k€ · 3 months
Generating Hydrogen Storage Materials from New Zealand Resources
BMBF (Germany) · Coordinator · 400 k€ · 3 years
Establishing a German-New Zealand Research Centre for Green Hydrogen
BMBF (Germany) · Coordinator · 760 k€ · 5 years
HIDA Visiting Scientist Grant (with M. Selzer)
Helmholtz Association · Fellow · 10 k€ · 3 months
Humboldt Return Fellowship
Alexander von Humboldt Foundation · Fellow · 47 k€ · 1 year
Computation of highly accurate interatomic potentials of heavy and superheavy elements
New Zealand eScience Infrastructure (NeSI) · Principal Investigator · 117 k€ · 1.5 years
Hochpräzise quantenchemische Simulationen von atomaren und molekularen Phasen unter extremen Bedingungen
Alexander von Humboldt Foundation · Fellow · 85 k€ · 2 years
Conference organization
E-MRS Fall Meeting 2025 — Symposium A
Co-organizer · Warsaw · Poland
E-MRS Fall Meeting 2024 — Symposium C: Sustainable materials for chemical and electrochemical energy storage II
Main organizer · Warsaw · Poland
4 days, 165 participants. Held at Technical University Warsaw.
Inaugural New Zealand Hydrogen Symposium
Co-organizer · Dunedin · New Zealand
3 days, 200 participants.
Bonding Analysis Workshop
Conceptualization and main organizer · Marburg · Germany
5 days, 70 international participants.
Teaching
Hydrogen Technology
Co-lecturer · Technische Universität Hamburg (TUHH) · Hamburg
Lectureship
Lecturer · Technische Hochschule Mittelhessen · Gießen
Knowledge for Tomorrow – Cooperative Research Projects in Sub-Saharan Africa (Volkswagen-Stiftung)
Tutor · University of Mauritius · Reduit
Hands-on workshops on electronic structure methods
Workshop lecturer · Various universities · Hyderabad, Dunedin, Denton, Mariapfarr, Mauritius
Practical course in Theoretical Chemistry
Teaching assistant · Philipps-Universität Marburg · Marburg
Physical Chemistry and Chemistry for Medical Students
Student assistant · Philipps-Universität Marburg · Marburg
Skills and languages
German (native), English (business-fluent), Czech (second native language)
Linux (expert, CLI and HPC environment), Windows
ORCA, ADF, Gaussian, Molpro, Turbomole, DIRAC, VASP
Bash, Python (very skilled); Fortran, C (experienced)
LaTeX, GNUplot, Avogadro, Chemcraft, VMD, Jmol, Inkscape, Microsoft/LibreOffice
Quantum chemical methods
Coupled cluster, perturbation theory, CASSCF, NEVPT2, ADC, EOM-CCSD, GGAs, hybrids, meta-GGAs, TDDFT
Electronic structure calculations, structure prediction (molecular and solid-state), reaction enthalpies
Spectroscopic properties (IR, UV/VIS, NMR, X-ray absorption), catalytic and photochemical reaction pathways, solvent effects, relativistic effects (scalar and spin-orbit)
Monte-Carlo and molecular dynamics simulations, energy decomposition analysis (EDA), ELF, QTAIM, NBO, ESP
Reviewing activities
- Journal of the American Chemical Society
- Chemical Communications
- Inorganic Chemistry
- Journal of Computational Chemistry
- Organometallics
- ChemPhysChem
- Physical Chemistry Chemical Physics
- Molecular Physics
- New Journal of Chemistry
- Chemistry - An Asian Journal
- International Journal of Quantum Chemistry
- Zeitschrift für Anorganische und Allgemeine Chemie
Professional memberships
- Gesellschaft Deutscher Chemiker e.V. (GDCh)
- Alexander von Humboldt Alumni Network
Mentoring and supervision
- PhD student supervision in the Department of Materials Design at Hereon
- Mentoring of undergraduate and graduate students in the work groups of Prof. Frenking (8), Prof. Berger (2) and Prof. Schwerdtfeger (4)
Outreach
- Co-founder of the online video channel Chymiatrie: over 120 online videos on a variety of chemical topics, from experiments to interviews
- Experiment demonstrator at the “Open Day for High-school Students” at Massey University, Auckland
Talks and posters
- Contributed Talk: 8
- Invited Seminar: 14
- Invited Talk: 6
- Poster: 10
- Workshop Lecture: 5
Peer-reviewed journal articles
70 articles.
Evaluation of the synergetic effects of Ni and Cr in TiFe(1-x-y)Cr_xNi_y for enhanced hydriding thermodynamics
E. Pericoli, V. Ferretti, E. Alvares, P. Jerabek, C. Pistidda, L. Pasquini
Adv. Energy Sustain. Res. · 7, e70243 · 2026
Relativistic effects are crucial for uraniumphosphorus bonding - a DFT study of cyclopentadienyluranium-phosphine complexes
J.-E. Ahrens, P. Jerabek, L. Vondung
Mol. Phys. · e2611400 · 2026
Role of Elemental Substitution on Hydrogen Incorporation in Characteristic Ti-Fe-Based Oxides
A. J. E. Rowberg, S. Kang, K. Sellschopp, P. Jerabek, T. W. Heo, B. C. Wood
ACS Appl. Energy Mater. · 9, 1242–1253 · 2026
Leveraging atomic disorder to modulate hydrogen storage thermodynamics in compositionally complex intermetallics
Y. Shang, A. Santhosh, P. Jerabek, T. Klassen, C. Pistidda
Interdiscip. Mater. · 0, 1-13 · 2026
Predicting hydrogen storage capacity loss of Si-containing FeTi alloys through ab initio thermodynamic modeling
L. Dinachandran, E. Alvares, K. Sellschopp, T. Klassen, P. Jerabek, A. L. Garden
Acta Mater. · 301, 121514 · 2025
TiAlNb alloy interatomic potentials - comparing passive and active machine learning techniques with MTP and DeepMD
A. Chandran, A. Santhosh, P. Jerabek, R. C. Aydin, C. J. Cyron
Front. Mater. · 12, · 2025
Low-temperature regeneration of metal hydride after impurity gas exposure
Y. Shang, A. Santhosh, M. Ante, L. Wimbert, P. Jerabek, T. Schupp, T. Klassen, C. Pistidda
Acta Mater. · 298, 121398 · 2025
High Ionic Conduction in Rb- and Cs-Mixed Cation Amide for Energy Storage
T. T. Le, K. Sellschopp, F. Murgia, A. L. Garden, S. Bordignon, J. P. Embs, M. R. Chierotti, A. Schökel, F. Karimi, P. Jerabek, T. Klassen, C. Pistidda
Small · 2502943 · 2025
A Thermodynamic Approach to Model Multicomponent FeTi-based Alloys for Hydrogen Storage
E. Alvares, A. J. E. Rowberg, K. Sellschopp, B. C. Wood, T. Klassen, P. Jerabek, C. Pistidda
Scr. Mater. · 259, 116516 · 2025
Multiscale Modeling the FeTi Metal-Hydride Interphase Boundaries – Quantification of Decoupled Chemo-Mechanical Energies
E. Alvares, K. Sellschopp, B. Wang, S. Kang, T. Klassen, T. W. Heo, T. Klassen, P. Jerabek, C. Pistidda
npj Comput. Mater. · 10, 249 · 2024
Comparative analysis of ternary TiAlNb interatomic potentials - moment tensor vs. deep learning approaches
A. Chandran, A. Santhosh, C. Pistidda, P. Jerabek, R. Aydin, C. J. Cyron
Front. Mater. · 11, 1466793 · 2024
Thermodynamic assessment of the Ce-H and CeNi5-H system
P. Hannappel, E. Alvares, F. Heubner, C. Pistidda, P. Jerabek, T. Weißgärber
Calphad · 85, 102701 · 2024
Predictable Electronic Tuning of FeII versus RuII Complexes via Choice of Azine Donor - An Electrochemical and Theoretical Study
M. Robb, L. Bondi, S. Rodriguez‐Jimenez, A. Garden, P. Jerabek, S. Brooker
Dalton Trans. · 53, 1999-2007 · 2024
Tipping the balance between the bcc and fcc phase within the alkali and coinage metal groups
A. Robles-Navarro, P. Jerabek, P. Schwerdtfeger
Angew. Chem. Int. Ed. · 63, e202313679 · 2024
First-principles study on interfacial property in MgB2-based reactive hydride composites
Y. Shang, A. Santhosh, P. Jerabek, T. Klassen, C. Pistidda
Scr. Mater. · 240, 115837 · 2024
Low-Cost, Multifunctional, and Sustainable Sodium Sulfido Ferrate(II)
M. Ghazanfari, K. Siemensmeyer, A. Santhosh, J. Vrijmoed, M. Tallu, S. Dehnen, P. Jerabek, G. Thiele
Inorg. Chem. · 62, 15358-15366 · 2023
Ultra-lightweight compositionally complex alloys with large ambient-temperature hydrogen storage capacity
Y. Shang, Z. Lei, E Alvares, S. Garroni, R. Dore, M. Rustici, S. Enzo, A. Schökel, Y. Shi, P. Jerabek, Z. Lu, T. Klassen, C. Pistidda
Mater. Today · 67, 113-126 · 2023
Influence of near-surface oxide layers on TiFe hydrogenation - Mechanistic insights and implications for hydrogen storage applications
A. Santhosh, S. Kang, N. Keilbart, B. C. Wood, T. Klassen, P. Jerabek, M. Dornheim
J. Mater. Chem. A · 11, 18776-18789 · 2023
Experimental and Computational Studies on the Formation of Mixed Amide-Hydride Solid Solutions for CsNH2-CsH System
T.-T. Le, A. Santhosh, S. Bordignon, M. R. Chierotti, P. Jerabek, T. Klassen, C. Pistidda
Results in Engineering · 17, 100895 · 2023
Magnesium- and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and properties
L. Pasquini, K. Sakaki, E. Akiba, P. Jerabek et al.
Prog. Energy · 4, 32007 · 2022
Relativistic Effects Stabilize Unusual Gold(II) Sulfate Structure via Aurophilic Interactions
P. Jerabek, A. Santhosh, P. Schwerdtfeger
Inorg. Chem. · 61, 13077-13084 · 2022
Solving a problem with a single parameter: A smooth bcc to fcc phase transition for metallic lithium
P. Jerabek, A. Burrows, P. Schwerdtfeger
Chem. Commun. · 58, 13369-13372 · 2022
Remarkable Infrared Nonlinear Optical, Dielectric, and Strong Diamagnetic Characteristics of Semiconducting K3[BiS3]
M. R. Ghazanfari, L. Vittadello, D. Al-Sabbagh, A. Santhosh, C. Frankcom, F. Fuß, C. A. von Randow, K. Siemensmeyer, J. C. Vrijmoed, F. Emmerling, P. Jerabek, M. Imlau, G. Thiele
J. Phys. Chem. Lett. · 13, 6987–6993 · 2022
Large-scale synthesis of mixed valance K3[Fe2S4] with high dielectric and ferrimagnetic characteristics
M. R. Ghazanfari, A. Santhosh, J. C. Vrijmoed, K. Siemensmeyer, B. Peters, S. Dehnen, P. Jerabek, G. Thiele
RSC Adv. · 12, 30514–30521 · 2022
Large Exchange Bias, High Dielectric Constant, and Outstanding Ionic Conductivity in a Single-Phase Spin Glass
M. R. Ghazanfari, A. Santhosh, K. Siemensmeyer, F. Fuß, L. Staab, J. C. Vrijmoed, B. Peters, M. Liesegang, S. Dehnen, O. Oeckler, P. Jerabek, G. Thiele
Adv. Electron. Mater. · 8, 2200483 · 2022
From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium
E. Florez, O. R. Smits, J.-M. Mewes, P. Jerabek, P. Schwerdtfeger
J. Chem. Phys. · 157, 64304 · 2022
An Effective Activation Method for Industrially Produced TiFeMn Powder for Hydrogen Storage
D. M. Dreistadt, L. Thi-Thu, G. Capurso, J. M. Bellosta von Colbe, A. Santhosh, C. Pistidda, N. Scharnagl, H. Ovri, C. Milanese, P. Jerabek, T. Klassen, J. Jepsen
J. Alloys Compd. · 919, 165847 · 2022
Quantitative assessment of ligand substituent effects on σ- and π-contributions to Fe-N bonds in spin crossover FeII complexes
L. Bondì, A. L. Garden, F. Totti, P. Jerabek, S. Brooker
Chem. Eur. J. · 28, e202104314 · 2022
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study
E. Alvares, P. Jerabek, Y. Shang, A. Santhosh, C. Pistidda, T. W. Heo, B. Sundman, M. Dornheim
Calphad · 77, 102426 · 2022
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 · 3, 44001 · 2021
Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas
O. R. Smits, J. Mewes, P. Jerabek, P. Schwerdtfeger
Angew. Chem. Int. Ed. · 59, 23636–23640 · 2020
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 · 101, 104103 · 2020
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. · 26, 2509–2515 · 2020
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. Bondì, A. L. Garden, P. Jerabek, F. Totti, S. Brooker
Chem. Eur. J. · 26, 13677–13685 · 2020
Ligands Based on Phosphine-Stabilized Aluminum(I), Boron(I), and Carbon(0)
L. Vondung, P. Jerabek, R. Langer
Chem. Eur. J. · 25, 3068–3076 · 2019
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. · 58, 14260–14264 · 2019
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 · 123, 4201–4211 · 2019
Dative and Electron-Sharing Bonding in Transition Metal Compounds
P. Jerabek, P. Schwerdtfeger, G. Frenking
J. Comput. Chem. · 40, 247-264 · 2019
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. · 57, 9961–9964 · 2018
The Light-Driven Isomerization of Aqueous Nitrate: A Theoretical Perspective
J.-M. Mewes, P. Jerabek, D. S. Bohle, P. Schwerdtfeger
ChemPhotoChem · 2, 725–733 · 2018
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. · 24, 6047–6051 · 2018
A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer
P. Jerabek, O. Smits, E. Pahl, P. Schwerdtfeger
Mol. Phys. · 116, 1–8 · 2018
Static dipole polarizability of palladium from relativistic coupled-cluster theory
P. Jerabek, P. Schwerdtfeger, J. K. Nagle
Phys. Rev. A · 98, 12508 · 2018
Electron and nucleon localization functions of oganesson: Approaching the Thomas-Fermi limit
P. Jerabek, B. Schuetrumpf, P. Schwerdtfeger, W. Nazarewicz
Phys. Rev. Lett. · 120, 53001 · 2018
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. · 57, 12657–12664 · 2018
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. · 56, 14624–14631 · 2017
The Oxygen-Rich Beryllium Oxides BeO4 and BeO6
Q. Zhang, P. Jerabek, M. Chen, M. Zhou, G. Frenking
Angew. Chem. Int. Ed. · 55, 10863–10867 · 2016
Understanding the F 1s NEXAFS Dichroism in Fluorinated Organic Semiconductors
M. Klues, P. Jerabek, T. Breuer, M. Oehzelt, K. Hermann, R. Berger, G. Witte
J. Phys. Chem. C · 120, 12693–12705 · 2016
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. · 7, 6413–6421 · 2016
The σ-Aromatic Clusters [Zn3]+ and [Zn2Cu]: Embryonic Brass
K. Freitag, C. Gemel, P. Jerabek, M. I. Oppel, R. W. Seidel, G. Frenking, H. Banh, K. Dilchert, R. A. Fischer
Angew. Chem. Int. Ed. · 54, 4370–4374 · 2015
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. · 3264-3273 · 2015
Isolation of Neutral Mononuclear Copper Complexes Stabilized by Two Cyclic (Alkyl)(amino)carbenes
D. S. Weinberger, N. Amin 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. · 136, 6235–6238 · 2014
A Novel Concept for the Synthesis of Multiply Doped Gold Clusters [(M@AunM’m)Lk]q+
A. Puls, P. Jerabek, W. Kurashige, M. Molon, T. Bollermann, M. Winter, C. Gemel, Y. Negishi, G. Frenking, R. A. Fischer
Angew. Chem. Int. Ed. · 53, 4327–4331 · 2014
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. · 53, 2766–2770 · 2014
Hume-Rothery Phase-Inspired Metal-Rich Molecules: Cluster Expansion of [Ni(ZnMe)6(ZnCp*)2] by Face Capping with Ni(0)(η(6)-toluene) and Ni(I)(η(5)-Cp*)
M. Molon, C. Gemel, P. Jerabek, L. Trombach, G. Frenking, R. A. Fischer
Inorg. Chem. · 53, 10403–10411 · 2014
Coinage Metals Binding as Main Group Elements: Structure and Bonding of the Carbene Complexes [TM(cAAC)2] and [TM(cAAC)2]+ (TM = Cu, Ag, Au)
P. Jerabek, H. W. Roesky, G. Bertrand, G. Frenking
J. Am. Chem. Soc. · 136, 17123–17135 · 2014
Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4
P. Jerabek, G. Frenking
Theor. Chem. Acc. · 133, 1447-1456 · 2014
Bonding analysis of telluroketones H2A=Te (A = C, Si, Ge)
N. B. Jaufeerally, P. Ramasami, P. Jerabek, G. Frenking
J. Mol. Mod. · 20, 2433–2440 · 2014
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, G. Frenking, R. A. Fischer
Inorg. Chem. · 54, 352-358 · 2014
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. · 52, 8964–8967 · 2013
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. · 52, 7152–7160 · 2013
Structures and energies of C4S4q (q=+1, 0, -1) isomers. A theoretical study
P. Jerabek, G. Frenking
Int. J. Mass. Spectrom. · 354-355, 342–345 · 2013
[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. · 52, 11078–11082 · 2013
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. Commun. · 49, 2858–2860 · 2013
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. · 19, 15941–15954 · 2013
Hunting dimers
A. Yu. Rogachev, P. Jerabek, S. Klein, G. Frenking, R. Hoffmann
Theor. Chem. Acc. · 131, 1-11 · 2012
Ligand-Stabilized [P(4)](2+) Cations
M. Donath, E. Conrad, P. Jerabek, G. Frenking, R. Fröhlich, N. Burford, J. J. Weigand
Angew. Chem. Int. Ed. · 51, 2964–2967 · 2012
A crystalline singlet phosphinonitrene: a nitrogen atom-transfer agent
F. Dielmann, O. Back, M. Henry-Ellinger, P. Jerabek, G. Frenking, G. Bertrand
Science · 337, 1526-1528 · 2012
Oligonuclear molecular models of intermetallic phases: a case study on [Pd2Zn6Ga2(Cp*)5(CH3)3]
T. Bollermann, M. Molon, C. Gemel, K. Freitag, R. W. Seidel, M. von Hopffgarten, P. Jerabek, G. Frenking, R. A. Fischer
Chem. Eur. J. · 18, 4909–4915 · 2012
The Rich Chemistry of [Zn2Cp*2]: Trapping Three Different Types of Zinc Ligands in the PdZn7 Complex [Pd(ZnCp*)4(ZnMe)2{Zn(tmeda)}]
T. Bollermann, K. Freitag, C. Gemel, M. Molon, P. Jerabek, G. Frenking, R. A. Fischer
Inorg. Chem. · 4, 10486–10492 · 2011