22 Publications
2023 | Journal Article | LibreCat-ID: 45361 | 
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” The International Journal of High Performance Computing Applications, Art. no. 109434202311776, 2023, doi: 10.1177/10943420231177631.
LibreCat
| DOI
| Download (ext.)
2023 | Preprint | LibreCat-ID: 40982
M. Nowakowski et al., “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” arxiv. 2023.
LibreCat
2022 | Journal Article | LibreCat-ID: 34300
V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, “Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water,” Nature Chemistry, vol. 14, no. 9, pp. 1031–1037, 2022, doi: 10.1038/s41557-022-00977-2.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33684 |
R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” Parallel Computing, vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.
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| DOI
| Download (ext.)
2021 | Journal Article | LibreCat-ID: 33653
A. Gurinov et al., “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids,” Angewandte Chemie International Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi: 10.1002/anie.202103215.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33644
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi: 10.1021/acs.jpca.0c11296.
LibreCat
| DOI
2021 | Conference Paper | LibreCat-ID: 33654
V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,” in Terahertz Emitters, Receivers, and Applications XII, 2021, doi: 10.1117/12.2594143.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 34302
H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020, doi: 10.1126/sciadv.aay7074.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 34301
H. Elgabarty and T. Kühne, “Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences,” Physical Chemistry Chemical Physics, vol. 22, no. 19, pp. 10397–10411, 2020, doi: 10.1039/c9cp06960g.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 34303
H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 34304
L. K. Scarbath-Evers et al., “Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy,” Physical Chemistry Chemical Physics, vol. 19, no. 21, pp. 13882–13894, 2017, doi: 10.1039/c7cp01218g.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 34306
M. Pulst, H. Elgabarty, D. Sebastiani, and J. Kressler, “The annular tautomerism of lithium 1,2,3-triazolate,” New Journal of Chemistry, vol. 41, no. 4, pp. 1430–1435, 2017, doi: 10.1039/c6nj03732a.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 34305
S. Pylaeva, K. L. Ivanov, M. Baldus, D. Sebastiani, and H. Elgabarty, “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids,” The Journal of Physical Chemistry Letters, vol. 8, no. 10, pp. 2137–2142, 2017, doi: 10.1021/acs.jpclett.7b00561.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34307
T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer,” Physical Chemistry Chemical Physics, vol. 17, no. 22, pp. 14355–14359, 2015, doi: 10.1039/c4cp05192k.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34309
J. Kessler et al., “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations,” The Journal of Physical Chemistry B, vol. 119, no. 31, pp. 10079–10086, 2015, doi: 10.1021/acs.jpcb.5b04185.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34308
T. Kühne, P. Partovi-Azar, and H. Elgabarty, “Ab-initio-Moleküldynamik,” Nachrichten aus der Chemie, vol. 63, no. 3, pp. 327–335, 2015, doi: 10.1002/nadc.201590095.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34310
H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,” Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 34311
T. Watermann, H. Elgabarty, and D. Sebastiani, “Phycocyanobilin in solution – a solvent triggered molecular switch,” Phys. Chem. Chem. Phys., vol. 16, no. 13, pp. 6146–6152, 2014, doi: 10.1039/c3cp54307b.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 34312
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, and D. Sebastiani, “First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy,” Physical Chemistry Chemical Physics, vol. 15, no. 38, Art. no. 16082, 2013, doi: 10.1039/c3cp51938d.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 34313
H. Elgabarty, P. Schmieder, and D. Sebastiani, “Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro,” Chem. Sci., vol. 4, no. 2, pp. 755–763, 2012, doi: 10.1039/c2sc21145a.
LibreCat
| DOI
2010 | Journal Article | LibreCat-ID: 34314
J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani, and D. Hinderberger, “Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations,” The Journal of Physical Chemistry B, vol. 114, no. 22, pp. 7429–7438, 2010, doi: 10.1021/jp910335t.
LibreCat
| DOI
2010 | Journal Article | LibreCat-ID: 34315
M. Z. Gad, S. I. Hassanein, S. M. Abdel-Maksoud, G. M. Shaban, K. Abou-Aisha, and H. Elgabarty, “Assessment of serum levels of asymmetric dimethylarginine, symmetric dimethylarginine and<scp>l</scp>-arginine in coronary artery disease,” Biomarkers, vol. 15, no. 8, pp. 746–752, 2010, doi: 10.3109/1354750x.2010.519784.
LibreCat
| DOI
22 Publications
2023 | Journal Article | LibreCat-ID: 45361 |
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics,” The International Journal of High Performance Computing Applications, Art. no. 109434202311776, 2023, doi: 10.1177/10943420231177631.
LibreCat
| DOI
| Download (ext.)
2023 | Preprint | LibreCat-ID: 40982
M. Nowakowski et al., “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” arxiv. 2023.
LibreCat
2022 | Journal Article | LibreCat-ID: 34300
V. Balos, N. K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, and M. Sajadi, “Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water,” Nature Chemistry, vol. 14, no. 9, pp. 1031–1037, 2022, doi: 10.1038/s41557-022-00977-2.
LibreCat
| DOI
2022 | Journal Article | LibreCat-ID: 33684 |
R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” Parallel Computing, vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.
LibreCat
| DOI
| Download (ext.)
2021 | Journal Article | LibreCat-ID: 33653
A. Gurinov et al., “Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids,” Angewandte Chemie International Edition, vol. 60, no. 28, pp. 15371–15375, 2021, doi: 10.1002/anie.202103215.
LibreCat
| DOI
2021 | Journal Article | LibreCat-ID: 33644
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,” The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi: 10.1021/acs.jpca.0c11296.
LibreCat
| DOI
2021 | Conference Paper | LibreCat-ID: 33654
V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,” in Terahertz Emitters, Receivers, and Applications XII, 2021, doi: 10.1117/12.2594143.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 34302
H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020, doi: 10.1126/sciadv.aay7074.
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 34301
H. Elgabarty and T. Kühne, “Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences,” Physical Chemistry Chemical Physics, vol. 22, no. 19, pp. 10397–10411, 2020, doi: 10.1039/c9cp06960g.
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 34303
H. Elgabarty, N. K. Kaliannan, and T. Kühne, “Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, no. 1, Art. no. 10002, 2019, doi: 10.1038/s41598-019-46449-5.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 34304
L. K. Scarbath-Evers et al., “Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy,” Physical Chemistry Chemical Physics, vol. 19, no. 21, pp. 13882–13894, 2017, doi: 10.1039/c7cp01218g.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 34306
M. Pulst, H. Elgabarty, D. Sebastiani, and J. Kressler, “The annular tautomerism of lithium 1,2,3-triazolate,” New Journal of Chemistry, vol. 41, no. 4, pp. 1430–1435, 2017, doi: 10.1039/c6nj03732a.
LibreCat
| DOI
2017 | Journal Article | LibreCat-ID: 34305
S. Pylaeva, K. L. Ivanov, M. Baldus, D. Sebastiani, and H. Elgabarty, “Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids,” The Journal of Physical Chemistry Letters, vol. 8, no. 10, pp. 2137–2142, 2017, doi: 10.1021/acs.jpclett.7b00561.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34307
T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer,” Physical Chemistry Chemical Physics, vol. 17, no. 22, pp. 14355–14359, 2015, doi: 10.1039/c4cp05192k.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34309
J. Kessler et al., “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations,” The Journal of Physical Chemistry B, vol. 119, no. 31, pp. 10079–10086, 2015, doi: 10.1021/acs.jpcb.5b04185.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34308
T. Kühne, P. Partovi-Azar, and H. Elgabarty, “Ab-initio-Moleküldynamik,” Nachrichten aus der Chemie, vol. 63, no. 3, pp. 327–335, 2015, doi: 10.1002/nadc.201590095.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34310
H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,” Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi: 10.1038/ncomms9318.
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 34311
T. Watermann, H. Elgabarty, and D. Sebastiani, “Phycocyanobilin in solution – a solvent triggered molecular switch,” Phys. Chem. Chem. Phys., vol. 16, no. 13, pp. 6146–6152, 2014, doi: 10.1039/c3cp54307b.
LibreCat
| DOI
2013 | Journal Article | LibreCat-ID: 34312
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, and D. Sebastiani, “First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy,” Physical Chemistry Chemical Physics, vol. 15, no. 38, Art. no. 16082, 2013, doi: 10.1039/c3cp51938d.
LibreCat
| DOI
2012 | Journal Article | LibreCat-ID: 34313
H. Elgabarty, P. Schmieder, and D. Sebastiani, “Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro,” Chem. Sci., vol. 4, no. 2, pp. 755–763, 2012, doi: 10.1039/c2sc21145a.
LibreCat
| DOI
2010 | Journal Article | LibreCat-ID: 34314
J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani, and D. Hinderberger, “Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations,” The Journal of Physical Chemistry B, vol. 114, no. 22, pp. 7429–7438, 2010, doi: 10.1021/jp910335t.
LibreCat
| DOI
2010 | Journal Article | LibreCat-ID: 34315
M. Z. Gad, S. I. Hassanein, S. M. Abdel-Maksoud, G. M. Shaban, K. Abou-Aisha, and H. Elgabarty, “Assessment of serum levels of asymmetric dimethylarginine, symmetric dimethylarginine and<scp>l</scp>-arginine in coronary artery disease,” Biomarkers, vol. 15, no. 8, pp. 746–752, 2010, doi: 10.3109/1354750x.2010.519784.
LibreCat
| DOI