About this research
Quantifying the relativistic effects of physics and chemistry of heavy and superheavy elements, from gold to oganesson, using post-HF methods, DFT, MD/MC.
Related publications
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@article{Ahrens2026a,
author = {J.-E. Ahrens and P. Jerabek and L. Vondung},
title = {{Relativistic effects are crucial for uranium-phosphorus bonding: a DFT study of cyclopentadienyluranium-phosphine complexes}},
journal = {Mol. Phys.},
year = {2026},
pages = {e2611400},
doi = {10.1080/00268976.2025.2611400},
}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. 2024, 63, e202313679. · doi:10.1002/anie.202313679 ·
@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},
}Relativistic Effects Stabilize Unusual Gold(II) Sulfate Structure via Aurophilic Interactions
P. Jerabek, A. Santhosh, P. Schwerdtfeger
Inorg. Chem. 2022, 61, 13077-13084. · doi:10.1021/acs.inorgchem.2c01512 ·
@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},
}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. 2022, 157, 64304. · doi:10.1063/5.0097642 ·
@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},
}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. 2020, 59, 23636–23640. · doi:10.1002/anie.202011976 ·
@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 2020, 101, 104103. · doi:10.1103/PhysRevB.101.104103 ·
@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},
}Oganesson Is a Semiconductor: On the Relativistic Band-Gap Narrowing in the Heaviest Noble-Gas Solidsopen access
J.-M. Mewes, P. Jerabek, O. R. Smits, P. Schwerdtfeger
Angew. Chem. Int. Ed. 2019, 58, 14260–14264. · doi:10.1002/anie.201908327 ·
@article{Mewes2019c,
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 2019, 123, 4201–4211. · doi:10.1021/acs.jpca.9b01947 ·
@article{Jerabek2019b,
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},
}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:10.1002/anie.201803353 ·
@article{Smits2018g,
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},
}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:10.1002/chem.201800755 ·
@article{Jerabek2018e,
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. 2018, 116, 1–8. · doi:10.1080/00268976.2017.1359347 ·
@article{Jerabek2018d,
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 2018, 98, 12508. · doi:10.1103/PhysRevA.98.012508 ·
@article{Jerabek2018c,
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. 2018, 120, 53001. · doi:10.1103/PhysRevLett.120.053001 ·
@article{Jerabek2018b,
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},
}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:10.1021/acs.inorgchem.7b02434 ·
@article{Jerabek2017a,
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},
}