Evaluation of the synergetic effects of Ni and Cr in TiFe(1-x-y)Cr_xNi_y for enhanced hydriding thermodynamicsopen access

E. Pericoli, V. Ferretti, E. Alvares, P. Jerabek, C. Pistidda, L. Pasquini

Adv. Energy Sustain. Res., 7, e70243 (2026) · doi:10.1002/aesr.70243 · BibTeX

@article{Pericoli2026e,
  author   = {E. Pericoli and V. Ferretti and E. Alvares and P. Jerabek and C. Pistidda and L. Pasquini},
  title    = {{Evaluation of the synergetic effects of Ni and Cr in TiFe(1-x-y)Cr_xNi_y for enhanced hydriding thermodynamics}},
  journal  = {Adv. Energy Sustain. Res.},
  year     = {2026},
  volume   = {7},
  pages    = {e70243},
  doi      = {10.1002/aesr.70243},
}

Relativistic effects are crucial for uraniumphosphorus bonding - a DFT study of cyclopentadienyluranium-phosphine complexesopen access

J.-E. Ahrens, P. Jerabek, L. Vondung

Mol. Phys., e2611400 (2026) · doi:10.1080/00268976.2025.2611400 · BibTeX

@article{Ahrens2026a,
  author   = {J.-E. Ahrens and P. Jerabek and L. Vondung},
  title    = {{Relativistic effects are crucial for uraniumphosphorus bonding - a DFT study of cyclopentadienyluranium-phosphine complexes}},
  journal  = {Mol. Phys.},
  year     = {2026},
  pages    = {e2611400},
  doi      = {10.1080/00268976.2025.2611400},
}

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) · doi:10.1021/acsaem.5c03738 · BibTeX

@article{Rowberg2026c,
  author   = {A. J. E. Rowberg and S. Kang and K. Sellschopp and P. Jerabek and T. W. Heo and B. C. Wood},
  title    = {{Role of Elemental Substitution on Hydrogen Incorporation in Characteristic Ti-Fe-Based Oxides}},
  journal  = {ACS Appl. Energy Mater.},
  year     = {2026},
  volume   = {9},
  pages    = {1242–1253},
  doi      = {10.1021/acsaem.5c03738},
}

Leveraging atomic disorder to modulate hydrogen storage thermodynamics in compositionally complex intermetallicsopen access

Y. Shang, A. Santhosh, P. Jerabek, T. Klassen, C. Pistidda

Interdiscip. Mater., 1-13 (2026) · doi:10.1002/idm2.70030 · BibTeX

@article{Shang2026b,
  author   = {Y. Shang and A. Santhosh and P. Jerabek and T. Klassen and C. Pistidda},
  title    = {{Leveraging atomic disorder to modulate hydrogen storage thermodynamics in compositionally complex intermetallics}},
  journal  = {Interdiscip. Mater.},
  year     = {2026},
  volume   = {0},
  pages    = {1-13},
  doi      = {10.1002/idm2.70030},
}

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) · doi:10.1016/j.actamat.2025.121514 · BibTeX

@article{Dinachandran2025c,
  author   = {L. Dinachandran and E. Alvares and K. Sellschopp and T. Klassen and P. Jerabek and A. L. Garden},
  title    = {{Predicting hydrogen storage capacity loss of Si-containing FeTi alloys through ab initio thermodynamic modeling}},
  journal  = {Acta Mater.},
  year     = {2025},
  volume   = {301},
  pages    = {121514},
  doi      = {10.1016/j.actamat.2025.121514},
}

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) · doi:10.3389/fmats.2025.1591955 · BibTeX

@article{Chandran2025e,
  author   = {A. Chandran and A. Santhosh and P. Jerabek and R. C. Aydin and C. J. Cyron},
  title    = {{TiAlNb alloy interatomic potentials - comparing passive and active machine learning techniques with MTP and DeepMD}},
  journal  = {Front. Mater.},
  year     = {2025},
  volume   = {12},
  doi      = {10.3389/fmats.2025.1591955},
}

Low-temperature regeneration of metal hydride after impurity gas exposureopen access

Y. Shang, A. Santhosh, M. Ante, L. Wimbert, P. Jerabek, T. Schupp, T. Klassen, C. Pistidda

Acta Mater., 298, 121398 (2025) · doi:10.1016/j.actamat.2025.121398 · BibTeX

@article{Shang2025d,
  author   = {Y. Shang and A. Santhosh and M. Ante and L. Wimbert and P. Jerabek and T. Schupp and T. Klassen and C. Pistidda},
  title    = {{Low-temperature regeneration of metal hydride after impurity gas exposure}},
  journal  = {Acta Mater.},
  year     = {2025},
  volume   = {298},
  pages    = {121398},
  doi      = {10.1016/j.actamat.2025.121398},
}

High Ionic Conduction in Rb- and Cs-Mixed Cation Amide for Energy Storageopen access

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) · doi:10.1002/smll.202502943 · BibTeX

@article{Le2025b,
  author   = {T. T. Le and K. Sellschopp and F. Murgia and A. L. Garden and S. Bordignon and J. P. Embs and M. R. Chierotti and A. Schökel and F. Karimi and P. Jerabek and T. Klassen and C. Pistidda},
  title    = {{High Ionic Conduction in Rb- and Cs-Mixed Cation Amide for Energy Storage}},
  journal  = {Small},
  year     = {2025},
  pages    = {2502943},
  doi      = {10.1002/smll.202502943},
}

A Thermodynamic Approach to Model Multicomponent FeTi-based Alloys for Hydrogen Storageopen access

E. Alvares, A. J. E. Rowberg, K. Sellschopp, B. C. Wood, T. Klassen, P. Jerabek, C. Pistidda

Scr. Mater., 259, 116516 (2025) · doi:10.1016/j.scriptamat.2024.116516 · BibTeX

@article{Alvares2025a,
  author   = {E. Alvares and A. J. E. Rowberg and K. Sellschopp and B. C. Wood and T. Klassen and P. Jerabek and C. Pistidda},
  title    = {{A Thermodynamic Approach to Model Multicomponent FeTi-based Alloys for Hydrogen Storage}},
  journal  = {Scr. Mater.},
  year     = {2025},
  volume   = {259},
  pages    = {116516},
  doi      = {10.1016/j.scriptamat.2024.116516},
}

Multiscale Modeling the FeTi Metal-Hydride Interphase Boundaries – Quantification of Decoupled Chemo-Mechanical Energiesopen access

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) · doi:10.1038/s41524-024-01424-1 · BibTeX

@article{Alvares2024c,
  author   = {E. Alvares and K. Sellschopp and B. Wang and S. Kang and T. Klassen and T. W. Heo and T. Klassen and P. Jerabek and C. Pistidda},
  title    = {{Multiscale Modeling the FeTi Metal-Hydride Interphase Boundaries – Quantification of Decoupled Chemo-Mechanical Energies}},
  journal  = {npj Comput. Mater.},
  year     = {2024},
  volume   = {10},
  pages    = {249},
  doi      = {10.1038/s41524-024-01424-1},
}

Comparative analysis of ternary TiAlNb interatomic potentials - moment tensor vs. deep learning approachesopen access

A. Chandran, A. Santhosh, C. Pistidda, P. Jerabek, R. Aydin, C. J. Cyron

Front. Mater., 11, 1466793 (2024) · doi:10.3389/fmats.2024.1466793 · BibTeX

@article{Chandran2024e,
  author   = {A. Chandran and A. Santhosh and C. Pistidda and P. Jerabek and R. Aydin and C. J. Cyron},
  title    = {{Comparative analysis of ternary TiAlNb interatomic potentials - moment tensor vs. deep learning approaches}},
  journal  = {Front. Mater.},
  year     = {2024},
  volume   = {11},
  pages    = {1466793},
  doi      = {10.3389/fmats.2024.1466793},
}

Thermodynamic assessment of the Ce-H and CeNi5-H systemopen access

P. Hannappel, E. Alvares, F. Heubner, C. Pistidda, P. Jerabek, T. Weißgärber

Calphad, 85, 102701 (2024) · doi:10.1016/j.calphad.2024.102701 · BibTeX

@article{Hannappel2024d,
  author   = {P. Hannappel and E. Alvares and F. Heubner and C. Pistidda and P. Jerabek and T. Weißgärber},
  title    = {{Thermodynamic assessment of the Ce-H and CeNi5-H system}},
  journal  = {Calphad},
  year     = {2024},
  volume   = {85},
  pages    = {102701},
  doi      = {10.1016/j.calphad.2024.102701},
}

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) · doi:10.1039/d3dt03484d · BibTeX

@article{Robb2024b,
  author   = {M. Robb and L. Bondi and S. Rodriguez‐Jimenez and A. Garden and P. Jerabek and S. Brooker},
  title    = {{Predictable Electronic Tuning of FeII versus RuII Complexes via Choice of Azine Donor - An Electrochemical and Theoretical Study}},
  journal  = {Dalton Trans.},
  year     = {2024},
  volume   = {53},
  pages    = {1999-2007},
  doi      = {10.1039/d3dt03484d},
}

Tipping the balance between the bcc and fcc phase within the alkali and coinage metal groupsopen access

A. Robles-Navarro, P. Jerabek, P. Schwerdtfeger

Angew. Chem. Int. Ed., 63, e202313679 (2024) · doi:10.1002/anie.202313679 · BibTeX

@article{Roblesnavarro2024a,
  author   = {A. Robles-Navarro and P. Jerabek and P. Schwerdtfeger},
  title    = {{Tipping the balance between the bcc and fcc phase within the alkali and coinage metal groups}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2024},
  volume   = {63},
  pages    = {e202313679},
  doi      = {10.1002/anie.202313679},
}

First-principles study on interfacial property in MgB2-based reactive hydride compositesopen access

Y. Shang, A. Santhosh, P. Jerabek, T. Klassen, C. Pistidda

Scr. Mater., 240, 115837 (2024) · doi:10.1016/j.scriptamat.2023.115837 · BibTeX

@article{Shang2024f,
  author   = {Y. Shang and A. Santhosh and P. Jerabek and T. Klassen and C. Pistidda},
  title    = {{First-principles study on interfacial property in MgB2-based reactive hydride composites}},
  journal  = {Scr. Mater.},
  year     = {2024},
  volume   = {240},
  pages    = {115837},
  doi      = {10.1016/j.scriptamat.2023.115837},
}

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) · doi:10.1021/acs.inorgchem.3c00008 · BibTeX

@article{Ghazanfari2023d,
  author   = {M. Ghazanfari and K. Siemensmeyer and A. Santhosh and J. Vrijmoed and M. Tallu and S. Dehnen and P. Jerabek and G. Thiele},
  title    = {{Low-Cost, Multifunctional, and Sustainable Sodium Sulfido Ferrate(II)}},
  journal  = {Inorg. Chem.},
  year     = {2023},
  volume   = {62},
  pages    = {15358-15366},
  doi      = {10.1021/acs.inorgchem.3c00008},
}

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) · doi:10.1016/j.mattod.2023.06.012 · BibTeX

@article{Shang2023c,
  author   = {Y. Shang and Z. Lei and E Alvares and S. Garroni and R. Dore and M. Rustici and S. Enzo and A. Schökel and Y. Shi and P. Jerabek and Z. Lu and T. Klassen and C. Pistidda},
  title    = {{Ultra-lightweight compositionally complex alloys with large ambient-temperature hydrogen storage capacity}},
  journal  = {Mater. Today},
  year     = {2023},
  volume   = {67},
  pages    = {113-126},
  doi      = {10.1016/j.mattod.2023.06.012},
}

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) · doi:10.1039/D3TA02205F · BibTeX

@article{Santhosh2023b,
  author   = {A. Santhosh and S. Kang and N. Keilbart and B. C. Wood and T. Klassen and P. Jerabek and M. Dornheim},
  title    = {{Influence of near-surface oxide layers on TiFe hydrogenation - Mechanistic insights and implications for hydrogen storage applications}},
  journal  = {J. Mater. Chem. A},
  year     = {2023},
  volume   = {11},
  pages    = {18776-18789},
  doi      = {10.1039/D3TA02205F},
}

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) · doi:10.1016/j.rineng.2023.100895 · BibTeX

@article{Le2023a,
  author   = {T.-T. Le and A. Santhosh and S. Bordignon and M. R. Chierotti and P. Jerabek and T. Klassen and C. Pistidda},
  title    = {{Experimental and Computational Studies on the Formation of Mixed Amide-Hydride Solid Solutions for CsNH2-CsH System}},
  journal  = {Results in Engineering},
  year     = {2023},
  volume   = {17},
  pages    = {100895},
  doi      = {10.1016/j.rineng.2023.100895},
}

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) · doi:10.1088/2516-1083/ac7190 · BibTeX

@article{Pasquini2022c,
  author   = {L. Pasquini and K. Sakaki and E. Akiba and P. Jerabek et al.},
  title    = {{Magnesium- and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and properties}},
  journal  = {Prog. Energy},
  year     = {2022},
  volume   = {4},
  pages    = {32007},
  doi      = {10.1088/2516-1083/ac7190},
}

Relativistic Effects Stabilize Unusual Gold(II) Sulfate Structure via Aurophilic Interactions

P. Jerabek, A. Santhosh, P. Schwerdtfeger

Inorg. Chem., 61, 13077-13084 (2022) · doi:10.1021/acs.inorgchem.2c01512 · BibTeX

@article{Jerabek2022h,
  author   = {P. Jerabek and A. Santhosh and P. Schwerdtfeger},
  title    = {{Relativistic Effects Stabilize Unusual Gold(II) Sulfate Structure via Aurophilic Interactions}},
  journal  = {Inorg. Chem.},
  year     = {2022},
  volume   = {61},
  pages    = {13077-13084},
  doi      = {10.1021/acs.inorgchem.2c01512},
}

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) · doi:10.1039/D2CC04928G · BibTeX

@article{Jerabek2022j,
  author   = {P. Jerabek and A. Burrows and P. Schwerdtfeger},
  title    = {{Solving a problem with a single parameter: A smooth bcc to fcc phase transition for metallic lithium}},
  journal  = {Chem. Commun.},
  year     = {2022},
  volume   = {58},
  pages    = {13369-13372},
  doi      = {10.1039/D2CC04928G},
}

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) · doi:10.1021/acs.jpclett.2c01689 · BibTeX

@article{Ghazanfari2022f,
  author   = {M. R. Ghazanfari and L. Vittadello and D. Al-Sabbagh and A. Santhosh and C. Frankcom and F. Fuß and C. A. von Randow and K. Siemensmeyer and J. C. Vrijmoed and F. Emmerling and P. Jerabek and M. Imlau and G. Thiele},
  title    = {{Remarkable Infrared Nonlinear Optical, Dielectric, and Strong Diamagnetic Characteristics of Semiconducting K3[BiS3]}},
  journal  = {J. Phys. Chem. Lett.},
  year     = {2022},
  volume   = {13},
  pages    = {6987–6993},
  doi      = {10.1021/acs.jpclett.2c01689},
}

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) · doi:10.1039/D2RA05200H · BibTeX

@article{Ghazanfari2022i,
  author   = {M. R. Ghazanfari and A. Santhosh and J. C. Vrijmoed and K. Siemensmeyer and B. Peters and S. Dehnen and P. Jerabek and G. Thiele},
  title    = {{Large-scale synthesis of mixed valance K3[Fe2S4] with high dielectric and ferrimagnetic characteristics}},
  journal  = {RSC Adv.},
  year     = {2022},
  volume   = {12},
  pages    = {30514–30521},
  doi      = {10.1039/D2RA05200H},
}

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) · doi:10.1002/aelm.202200483 · BibTeX

@article{Ghazanfari2022e,
  author   = {M. R. Ghazanfari and A. Santhosh and K. Siemensmeyer and F. Fuß and L. Staab and J. C. Vrijmoed and B. Peters and M. Liesegang and S. Dehnen and O. Oeckler and P. Jerabek and G. Thiele},
  title    = {{Large Exchange Bias, High Dielectric Constant, and Outstanding Ionic Conductivity in a Single-Phase Spin Glass}},
  journal  = {Adv. Electron. Mater.},
  year     = {2022},
  volume   = {8},
  pages    = {2200483},
  doi      = {10.1002/aelm.202200483},
}

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) · doi:10.1063/5.0097642 · BibTeX

@article{Florez2022g,
  author   = {E. Florez and O. R. Smits and J.-M. Mewes and P. Jerabek and P. Schwerdtfeger},
  title    = {{From the gas phase to the solid state: The chemical bonding in the superheavy element flerovium}},
  journal  = {J. Chem. Phys.},
  year     = {2022},
  volume   = {157},
  pages    = {64304},
  doi      = {10.1063/5.0097642},
}

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) · doi:10.1016/j.jallcom.2022.165847 · BibTeX

@article{Dreistadt2022d,
  author   = {D. M. Dreistadt and L. Thi-Thu and G. Capurso and J. M. Bellosta von Colbe and A. Santhosh and C. Pistidda and N. Scharnagl and H. Ovri and C. Milanese and P. Jerabek and T. Klassen and J. Jepsen},
  title    = {{An Effective Activation Method for Industrially Produced TiFeMn Powder for Hydrogen Storage}},
  journal  = {J. Alloys Compd.},
  year     = {2022},
  volume   = {919},
  pages    = {165847},
  doi      = {10.1016/j.jallcom.2022.165847},
}

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) · doi:10.1002/chem.202104314 · BibTeX

@article{Bondi2022a,
  author   = {L. Bondì and A. L. Garden and F. Totti and P. Jerabek and S. Brooker},
  title    = {{Quantitative assessment of ligand substituent effects on σ- and π-contributions to Fe-N bonds in spin crossover FeII complexes}},
  journal  = {Chem. Eur. J.},
  year     = {2022},
  volume   = {28},
  pages    = {e202104314},
  doi      = {10.1002/chem.202104314},
}

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) · doi:10.1016/j.calphad.2022.102426 · BibTeX

@article{Alvares2022b,
  author   = {E. Alvares and P. Jerabek and Y. Shang and A. Santhosh and C. Pistidda and T. W. Heo and B. Sundman and M. Dornheim},
  title    = {{Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: An ab-initio and experimental study}},
  journal  = {Calphad},
  year     = {2022},
  volume   = {77},
  pages    = {102426},
  doi      = {10.1016/j.calphad.2022.102426},
}

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) · doi:10.1088/2515-7655/abf81b · BibTeX

@article{Pistidda2021a,
  author   = {C. Pistidda and A. Santhosh and P. Jerabek and Y. Shang and A. Girella and C. Milanese and M. Dore and S. Garroni and S. Bordignon and M. R. Chierotti and T. Klassen and M. Dornheim},
  title    = {{Hydrogenation via a low energy mechanochemical approach: The MgB2 case}},
  journal  = {J. Phys. Energy},
  year     = {2021},
  volume   = {3},
  pages    = {44001},
  doi      = {10.1088/2515-7655/abf81b},
}

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) · doi:10.1002/anie.202011976 · BibTeX

@article{Smits2020d,
  author   = {O. R. Smits and J. Mewes and P. Jerabek and P. Schwerdtfeger},
  title    = {{Oganesson: A Noble Gas Element That Is Neither Noble Nor a Gas}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2020},
  volume   = {59},
  pages    = {23636–23640},
  doi      = {10.1002/anie.202011976},
}

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) · doi:10.1103/PhysRevB.101.104103 · BibTeX

@article{Smits2020b,
  author   = {O. R. Smits and P. Jerabek and E. Pahl and P. Schwerdtfeger},
  title    = {{First-principles melting of krypton and xenon based on many-body relativistic coupled-cluster interaction potentials}},
  journal  = {Phys. Rev. B},
  year     = {2020},
  volume   = {101},
  pages    = {104103},
  doi      = {10.1103/PhysRevB.101.104103},
}

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) · doi:10.1002/chem.202000081 · BibTeX

@article{Buchsteiner2020a,
  author   = {M. Buchsteiner and L. Martinez‐Rodriguez and P. Jerabek and I. Pozo and M. Patzer and N. Nöthling and C. W. Lehmann and A. Fürstner},
  title    = {{Catalytic Asymmetric Fluorination of Copper Carbene Complexes: Preparative Advances and a Mechanistic Rationale}},
  journal  = {Chem. Eur. J.},
  year     = {2020},
  volume   = {26},
  pages    = {2509–2515},
  doi      = {10.1002/chem.202000081},
}

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) · doi:10.1002/chem.202002146 · BibTeX

@article{Bondi2020c,
  author   = {L. Bondì and A. L. Garden and P. Jerabek and F. Totti and S. Brooker},
  title    = {{Quantitative and Chemically Intuitive Evaluation of the Nature of M− L Bonds in Paramagnetic Compounds: Application of EDA‐NOCV Theory to Spin Crossover Complexes}},
  journal  = {Chem. Eur. J.},
  year     = {2020},
  volume   = {26},
  pages    = {13677–13685},
  doi      = {10.1002/chem.202002146},
}

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) · doi:10.1002/chem.201805123 · BibTeX

@article{Vondung2019,
  author   = {L. Vondung and P. Jerabek and R. Langer},
  title    = {{Ligands Based on Phosphine-Stabilized Aluminum(I), Boron(I), and Carbon(0)}},
  journal  = {Chem. Eur. J.},
  year     = {2019},
  volume   = {25},
  pages    = {3068–3076},
  doi      = {10.1002/chem.201805123},
}

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) · doi:10.1002/anie.201908327 · BibTeX

@article{Mewes2019,
  author   = {J.-M. Mewes and P. Jerabek and O. R. Smits and P. Schwerdtfeger},
  title    = {{Oganesson Is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solids}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2019},
  volume   = {58},
  pages    = {14260–14264},
  doi      = {10.1002/anie.201908327},
}

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) · doi:10.1021/acs.jpca.9b01947 · BibTeX

@article{Jerabek2019,
  author   = {P. Jerabek and O. R. Smits and J.-M. Mewes and K. A. Peterson and P. Schwerdtfeger},
  title    = {{Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory}},
  journal  = {J. Phys. Chem. A},
  year     = {2019},
  volume   = {123},
  pages    = {4201–4211},
  doi      = {10.1021/acs.jpca.9b01947},
}

Dative and Electron-Sharing Bonding in Transition Metal Compounds

P. Jerabek, P. Schwerdtfeger, G. Frenking

J. Comput. Chem., 40, 247-264 (2019) · doi:10.1002/jcc.25584 · BibTeX

@article{Jerabek2019,
  author   = {P. Jerabek and P. Schwerdtfeger and G. Frenking},
  title    = {{Dative and Electron-Sharing Bonding in Transition Metal Compounds}},
  journal  = {J. Comput. Chem.},
  year     = {2019},
  volume   = {40},
  pages    = {247-264},
  doi      = {10.1002/jcc.25584},
}

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) · doi:10.1002/anie.201803353 · BibTeX

@article{Smits2018,
  author   = {O. Smits and P. Jerabek and E. Pahl and P. Schwerdtfeger},
  title    = {{A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab-Initio Monte-Carlo Simulations of the Melting of Radon}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2018},
  volume   = {57},
  pages    = {9961–9964},
  doi      = {10.1002/anie.201803353},
}

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) · doi:10.1002/cptc.201800022 · BibTeX

@article{Mewes2018,
  author   = {J.-M. Mewes and P. Jerabek and D. S. Bohle and P. Schwerdtfeger},
  title    = {{The Light-Driven Isomerization of Aqueous Nitrate: A Theoretical Perspective}},
  journal  = {ChemPhotoChem},
  year     = {2018},
  volume   = {2},
  pages    = {725–733},
  doi      = {10.1002/cptc.201800022},
}

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) · doi:10.1002/chem.201800755 · BibTeX

@article{Jerabek2018,
  author   = {P. Jerabek and L. Vondung and P. Schwerdtfeger},
  title    = {{Tipping the Balance between Ligand and Metal Protonation due to Relativistic Effects: Unusually High Proton Affinity in Gold(I) Pincer Complexes}},
  journal  = {Chem. Eur. J.},
  year     = {2018},
  volume   = {24},
  pages    = {6047–6051},
  doi      = {10.1002/chem.201800755},
}

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) · doi:10.1080/00268976.2017.1359347 · BibTeX

@article{Jerabek2018,
  author   = {P. Jerabek and O. Smits and E. Pahl and P. Schwerdtfeger},
  title    = {{A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer}},
  journal  = {Mol. Phys.},
  year     = {2018},
  volume   = {116},
  pages    = {1–8},
  doi      = {10.1080/00268976.2017.1359347},
}

Static dipole polarizability of palladium from relativistic coupled-cluster theory

P. Jerabek, P. Schwerdtfeger, J. K. Nagle

Phys. Rev. A, 98, 12508 (2018) · doi:10.1103/PhysRevA.98.012508 · BibTeX

@article{Jerabek2018,
  author   = {P. Jerabek and P. Schwerdtfeger and J. K. Nagle},
  title    = {{Static dipole polarizability of palladium from relativistic coupled-cluster theory}},
  journal  = {Phys. Rev. A},
  year     = {2018},
  volume   = {98},
  pages    = {12508},
  doi      = {10.1103/PhysRevA.98.012508},
}

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) · doi:10.1103/PhysRevLett.120.053001 · BibTeX

@article{Jerabek2018,
  author   = {P. Jerabek and B. Schuetrumpf and P. Schwerdtfeger and W. Nazarewicz},
  title    = {{Electron and nucleon localization functions of oganesson: Approaching the Thomas-Fermi limit}},
  journal  = {Phys. Rev. Lett.},
  year     = {2018},
  volume   = {120},
  pages    = {53001},
  doi      = {10.1103/PhysRevLett.120.053001},
}

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) · doi:10.1021/acs.inorgchem.8b01817 · BibTeX

@article{Hornung2018,
  author   = {J. Hornung and J. Weßing and P. Jerabek and C. Gemel and A. Pöthig and G. Frenking and R. A. Fischer},
  title    = {{Suppressed Phosphine Dissociation by Polarization Effects on the Donor–Acceptor Bonds in [Ni(PEt3)4–n (ECp*)n] (E = Al, Ga)}},
  journal  = {Inorg. Chem.},
  year     = {2018},
  volume   = {57},
  pages    = {12657–12664},
  doi      = {10.1021/acs.inorgchem.8b01817},
}

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) · doi:10.1021/acs.inorgchem.7b02434 · BibTeX

@article{Jerabek2017,
  author   = {P. Jerabek and B. von der Esch and H. Schmidbaur and P. Schwerdtfeger},
  title    = {{Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu)}},
  journal  = {Inorg. Chem.},
  year     = {2017},
  volume   = {56},
  pages    = {14624–14631},
  doi      = {10.1021/acs.inorgchem.7b02434},
}

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) · doi:10.1002/anie.201606154 · BibTeX

@article{Zhang2016,
  author   = {Q. Zhang and P. Jerabek and M. Chen and M. Zhou and G. Frenking},
  title    = {{The Oxygen-Rich Beryllium Oxides BeO4 and BeO6}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2016},
  volume   = {55},
  pages    = {10863–10867},
  doi      = {10.1002/anie.201606154},
}

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) · doi:10.1021/acs.jpcc.6b04048 · BibTeX

@article{Klues2016,
  author   = {M. Klues and P. Jerabek and T. Breuer and M. Oehzelt and K. Hermann and R. Berger and G. Witte},
  title    = {{Understanding the F 1s NEXAFS Dichroism in Fluorinated Organic Semiconductors}},
  journal  = {J. Phys. Chem. C},
  year     = {2016},
  volume   = {120},
  pages    = {12693–12705},
  doi      = {10.1021/acs.jpcc.6b04048},
}

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) · doi:10.1039/C6SC02106A · BibTeX

@article{Freitag2016,
  author   = {K. Freitag and M. Molon and P. Jerabek and K. Dilchert and C. Rösler and R. W. Seidel and C. Gemel and G. Frenking and R. A. Fischer},
  title    = {{Zn...Zn interactions at nickel and palladium centers}},
  journal  = {Chem. Sci.},
  year     = {2016},
  volume   = {7},
  pages    = {6413–6421},
  doi      = {10.1039/C6SC02106A},
}

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) · doi:10.1002/anie.201410737 · BibTeX

@article{Freitag2015,
  author   = {K. Freitag and C. Gemel and P. Jerabek and M. I. Oppel and R. W. Seidel and G. Frenking and H. Banh and K. Dilchert and R. A. Fischer},
  title    = {{The σ-Aromatic Clusters [Zn3]+ and [Zn2Cu]: Embryonic Brass}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2015},
  volume   = {54},
  pages    = {4370–4374},
  doi      = {10.1002/anie.201410737},
}

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) · doi:10.1002/ejic.201500279 · BibTeX

@article{Clobes2015,
  author   = {C. Clobes and P. Jerabek and I. Nußbruch and G. Frenking and C. von Hänisch},
  title    = {{Stepwise Synthesis of Siloxane-Substituted Oligoarsanes and Structural Investigation of Alkaline Earth Metal Derivatives}},
  journal  = {Eur. J. Inorg. Chem.},
  year     = {2015},
  pages    = {3264-3273},
  doi      = {10.1002/ejic.201500279},
}

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) · doi:10.1021/ja502521b · BibTeX

@article{Weinberger2014,
  author   = {D. S. Weinberger and N. Amin SK and K. C. Mondal and M. Melaimi and G. Bertrand and A. C. Stückl and H. W. Roesky and B. Dittrich and S. Demeshko and B. Schwederski and W. Kaim and P. Jerabek and G. Frenking},
  title    = {{Isolation of Neutral Mononuclear Copper Complexes Stabilized by Two Cyclic (Alkyl)(amino)carbenes}},
  journal  = {J. Am. Chem. Soc.},
  year     = {2014},
  volume   = {136},
  pages    = {6235–6238},
  doi      = {10.1021/ja502521b},
}

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) · doi:10.1002/anie.201310436 · BibTeX

@article{Puls2014,
  author   = {A. Puls and P. Jerabek and W. Kurashige and M. Molon and T. Bollermann and M. Winter and C. Gemel and Y. Negishi and G. Frenking and R. A. Fischer},
  title    = {{A Novel Concept for the Synthesis of Multiply Doped Gold Clusters [(M@AunM’m)Lk]q+}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2014},
  volume   = {53},
  pages    = {4327–4331},
  doi      = {10.1002/anie.201310436},
}

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) · doi:10.1002/anie.201308609 · BibTeX

@article{Nieptter2014,
  author   = {B. Niepötter and R. Herbst-Irmer and D. Kratzert and P. P. Samuel and K. C. Mondal and H. W. Roesky and P. Jerabek and G. Frenking and D. Stalke},
  title    = {{Experimental Charge Density Study of a Silylone}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2014},
  volume   = {53},
  pages    = {2766–2770},
  doi      = {10.1002/anie.201308609},
}

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) · doi:10.1021/ic5014335 · BibTeX

@article{Jerabek2014,
  author   = {M. Molon and C. Gemel and P. Jerabek and L. Trombach and G. Frenking and R. A. Fischer},
  title    = {{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*)}},
  journal  = {Inorg. Chem.},
  year     = {2014},
  volume   = {53},
  pages    = {10403–10411},
  doi      = {10.1021/ic5014335},
}

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) · doi:10.1021/ja508887s · BibTeX

@article{Jerabek2014,
  author   = {P. Jerabek and H. W. Roesky and G. Bertrand and G. Frenking},
  title    = {{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)}},
  journal  = {J. Am. Chem. Soc.},
  year     = {2014},
  volume   = {136},
  pages    = {17123–17135},
  doi      = {10.1021/ja508887s},
}

Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4

P. Jerabek, G. Frenking

Theor. Chem. Acc., 133, 1447-1456 (2014) · doi:10.1007/s00214-014-1447-z · BibTeX

@article{Jerabek2014,
  author   = {P. Jerabek and G. Frenking},
  title    = {{Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4}},
  journal  = {Theor. Chem. Acc.},
  year     = {2014},
  volume   = {133},
  pages    = {1447-1456},
  doi      = {10.1007/s00214-014-1447-z},
}

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) · doi:10.1007/s00894-014-2433-z · BibTeX

@article{Jaufeerally2014,
  author   = {N. B. Jaufeerally and P. Ramasami and P. Jerabek and G. Frenking},
  title    = {{Bonding analysis of telluroketones H2A=Te (A = C, Si, Ge)}},
  journal  = {J. Mol. Mod.},
  year     = {2014},
  volume   = {20},
  pages    = {2433–2440},
  doi      = {10.1007/s00894-014-2433-z},
}

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) · doi:10.1021/ic502532g · BibTeX

@article{Freitag2014,
  author   = {K. Freitag and H. Banh and C. Gemel and P. Jerabek and G. Frenking and R. A. Fischer},
  title    = {{Dizinc Cation [Zn2]2+ Trapped In A Homoleptic Metalloid Coordination Environment Stabilized by Dispersion Forces: [Zn2(GaCp*)6 ][BAr4F]2}},
  journal  = {Inorg. Chem.},
  year     = {2014},
  volume   = {54},
  pages    = {352-358},
  doi      = {10.1021/ic502532g},
}

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) · doi:10.1002/anie.201304820 · BibTeX

@article{Weinberger2013,
  author   = {D. S. Weinberger and M. Melaimi and C. E. Moore and A. L. Rheingold and G. Frenking and P. Jerabek and G. Bertrand},
  title    = {{Isolation of Neutral Mono- and Dinuclear Gold Complexes of Cyclic (Alkyl)(amino)carbenes}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2013},
  volume   = {52},
  pages    = {8964–8967},
  doi      = {10.1002/anie.201304820},
}

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) · doi:10.1021/ic400741b · BibTeX

@article{Molon2013,
  author   = {M. Molon and C. Gemel and R. W. Seidel and P. Jerabek and G. Frenking and R. A. Fischer},
  title    = {{The Organozinc Rich Compounds [Cp*M(ZnR)5] (M = Fe, Ru; R = Cp*, Me, Cl, Br)}},
  journal  = {Inorg. Chem.},
  year     = {2013},
  volume   = {52},
  pages    = {7152–7160},
  doi      = {10.1021/ic400741b},
}

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) · doi:10.1016/j.ijms.2013.06.030 · BibTeX

@article{Jerabek2013,
  author   = {P. Jerabek and G. Frenking},
  title    = {{Structures and energies of C4S4q (q=+1, 0, -1) isomers. A theoretical study}},
  journal  = {Int. J. Mass. Spectrom.},
  year     = {2013},
  volume   = {354-355},
  pages    = {342–345},
  doi      = {10.1016/j.ijms.2013.06.030},
}

[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) · doi:10.1002/anie.201302914 · BibTeX

@article{Holthausen2013,
  author   = {M. H. Holthausen and S. K. Surmiak and P. Jerabek and G. Frenking and J. J. Weigand},
  title    = {{[3+2] Fragmentation of an [RP5Cl]+ Cage Cation Induced by a N-Heterocyclic Carbene}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2013},
  volume   = {52},
  pages    = {11078–11082},
  doi      = {10.1002/anie.201302914},
}

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) · doi:10.1039/c3cc38584a · BibTeX

@article{Ganesamoorthy2013,
  author   = {C. Ganesamoorthy and S. Loerke and C. Gemel and P. Jerabek and M. Winter and G. Frenking and R. A. Fischer},
  title    = {{Reductive elimination: A pathway to low-valent aluminium species}},
  journal  = {Chem. Commun.},
  year     = {2013},
  volume   = {49},
  pages    = {2858–2860},
  doi      = {10.1039/c3cc38584a},
}

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) · doi:10.1002/chem.201302181 · BibTeX

@article{Barua2013,
  author   = {S. R. Barua and W. D. Allen and E. Kraka and P. Jerabek and R. Sure and G. Frenking},
  title    = {{Nearly Degenerate Isomers of C(BH)2 : Cumulene, Carbene, or Carbone?}},
  journal  = {Chem. Eur. J.},
  year     = {2013},
  volume   = {19},
  pages    = {15941–15954},
  doi      = {10.1002/chem.201302181},
}

Hunting dimers

A. Yu. Rogachev, P. Jerabek, S. Klein, G. Frenking, R. Hoffmann

Theor. Chem. Acc., 131, 1-11 (2012) · doi:10.1007/s00214-012-1149-3 · BibTeX

@article{Rogachev2012,
  author   = {A. Yu. Rogachev and P. Jerabek and S. Klein and G. Frenking and R. Hoffmann},
  title    = {{Hunting dimers}},
  journal  = {Theor. Chem. Acc.},
  year     = {2012},
  volume   = {131},
  pages    = {1-11},
  doi      = {10.1007/s00214-012-1149-3},
}

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) · doi:10.1002/anie.201109010 · BibTeX

@article{Donath2012,
  author   = {M. Donath and E. Conrad and P. Jerabek and G. Frenking and R. Fröhlich and N. Burford and J. J. Weigand},
  title    = {{Ligand-Stabilized [P(4)](2+) Cations}},
  journal  = {Angew. Chem. Int. Ed.},
  year     = {2012},
  volume   = {51},
  pages    = {2964–2967},
  doi      = {10.1002/anie.201109010},
}

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) · doi:10.1126/science.1226022 · BibTeX

@article{Dielmann2012,
  author   = {F. Dielmann and O. Back and M. Henry-Ellinger and P. Jerabek and G. Frenking and G. Bertrand},
  title    = {{A crystalline singlet phosphinonitrene: a nitrogen atom-transfer agent}},
  journal  = {Science},
  year     = {2012},
  volume   = {337},
  pages    = {1526-1528},
  doi      = {10.1126/science.1226022},
}

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) · doi:10.1002/chem.201102758 · BibTeX

@article{Bollermann2012,
  author   = {T. Bollermann and M. Molon and C. Gemel and K. Freitag and R. W. Seidel and M. von Hopffgarten and P. Jerabek and G. Frenking and R. A. Fischer},
  title    = {{Oligonuclear molecular models of intermetallic phases: a case study on [Pd2Zn6Ga2(Cp*)5(CH3)3]}},
  journal  = {Chem. Eur. J.},
  year     = {2012},
  volume   = {18},
  pages    = {4909–4915},
  doi      = {10.1002/chem.201102758},
}

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) · doi:10.1021/ic201701r · BibTeX

@article{Bollermann2011,
  author   = {T. Bollermann and K. Freitag and C. Gemel and M. Molon and P. Jerabek and G. Frenking and R. A. Fischer},
  title    = {{The Rich Chemistry of [Zn2Cp*2]: Trapping Three Different Types of Zinc Ligands in the PdZn7 Complex [Pd(ZnCp*)4(ZnMe)2{Zn(tmeda)}]}},
  journal  = {Inorg. Chem.},
  year     = {2011},
  volume   = {4},
  pages    = {10486–10492},
  doi      = {10.1021/ic201701r},
}