22 Publications
2023 | Journal Article | LibreCat-ID: 45361 | 
Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).
LibreCat
| DOI
| Download (ext.)
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).
2023 | Preprint | LibreCat-ID: 40982
Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad
M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).
LibreCat
M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).
2022 | Journal Article | LibreCat-ID: 34300
Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037.
LibreCat
| DOI
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037.
2022 | Journal Article | LibreCat-ID: 33684 |
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
LibreCat
| DOI
| Download (ext.)
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
2021 | Journal Article | LibreCat-ID: 33653
Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids
A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.
LibreCat
| DOI
A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.
2021 | Journal Article | LibreCat-ID: 33644
Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.
LibreCat
| DOI
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.
2021 | Conference Paper | LibreCat-ID: 33654
Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields
V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.
LibreCat
| DOI
V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.
2020 | Journal Article | LibreCat-ID: 34302
Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T. Kühne, M. Sajadi, Science Advances 6 (2020).
LibreCat
| DOI
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T. Kühne, M. Sajadi, Science Advances 6 (2020).
2020 | Journal Article | LibreCat-ID: 34301
Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences
H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411.
LibreCat
| DOI
H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411.
2019 | Journal Article | LibreCat-ID: 34303
Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).
LibreCat
| DOI
H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).
2017 | Journal Article | LibreCat-ID: 34304
Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy
L.K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik, D. Sebastiani, Physical Chemistry Chemical Physics 19 (2017) 13882–13894.
LibreCat
| DOI
L.K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik, D. Sebastiani, Physical Chemistry Chemical Physics 19 (2017) 13882–13894.
2017 | Journal Article | LibreCat-ID: 34306
The annular tautomerism of lithium 1,2,3-triazolate
M. Pulst, H. Elgabarty, D. Sebastiani, J. Kressler, New Journal of Chemistry 41 (2017) 1430–1435.
LibreCat
| DOI
M. Pulst, H. Elgabarty, D. Sebastiani, J. Kressler, New Journal of Chemistry 41 (2017) 1430–1435.
2017 | Journal Article | LibreCat-ID: 34305
Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids
S. Pylaeva, K.L. Ivanov, M. Baldus, D. Sebastiani, H. Elgabarty, The Journal of Physical Chemistry Letters 8 (2017) 2137–2142.
LibreCat
| DOI
S. Pylaeva, K.L. Ivanov, M. Baldus, D. Sebastiani, H. Elgabarty, The Journal of Physical Chemistry Letters 8 (2017) 2137–2142.
2015 | Journal Article | LibreCat-ID: 34307
“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.
LibreCat
| DOI
T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.
2015 | Journal Article | LibreCat-ID: 34309
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.
LibreCat
| DOI
J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.
2015 | Journal Article | LibreCat-ID: 34308
Ab-initio-Moleküldynamik
T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015) 327–335.
LibreCat
| DOI
T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015) 327–335.
2015 | Journal Article | LibreCat-ID: 34310
Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
LibreCat
| DOI
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
2014 | Journal Article | LibreCat-ID: 34311
Phycocyanobilin in solution – a solvent triggered molecular switch
T. Watermann, H. Elgabarty, D. Sebastiani, Phys. Chem. Chem. Phys. 16 (2014) 6146–6152.
LibreCat
| DOI
T. Watermann, H. Elgabarty, D. Sebastiani, Phys. Chem. Chem. Phys. 16 (2014) 6146–6152.
2013 | Journal Article | LibreCat-ID: 34312
First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, D. Sebastiani, Physical Chemistry Chemical Physics 15 (2013).
LibreCat
| DOI
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, D. Sebastiani, Physical Chemistry Chemical Physics 15 (2013).
2012 | Journal Article | LibreCat-ID: 34313
Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro
H. Elgabarty, P. Schmieder, D. Sebastiani, Chem. Sci. 4 (2012) 755–763.
LibreCat
| DOI
H. Elgabarty, P. Schmieder, D. Sebastiani, Chem. Sci. 4 (2012) 755–763.
2010 | Journal Article | LibreCat-ID: 34314
Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations
J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani, D. Hinderberger, The Journal of Physical Chemistry B 114 (2010) 7429–7438.
LibreCat
| DOI
J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani, D. Hinderberger, The Journal of Physical Chemistry B 114 (2010) 7429–7438.
2010 | Journal Article | LibreCat-ID: 34315
Assessment of serum levels of asymmetric dimethylarginine, symmetric dimethylarginine andl-arginine in coronary artery disease
M.Z. Gad, S.I. Hassanein, S.M. Abdel-Maksoud, G.M. Shaban, K. Abou-Aisha, H. Elgabarty, Biomarkers 15 (2010) 746–752.
LibreCat
| DOI
M.Z. Gad, S.I. Hassanein, S.M. Abdel-Maksoud, G.M. Shaban, K. Abou-Aisha, H. Elgabarty, Biomarkers 15 (2010) 746–752.
22 Publications
2023 | Journal Article | LibreCat-ID: 45361 |
Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).
LibreCat
| DOI
| Download (ext.)
R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International Journal of High Performance Computing Applications (2023).
2023 | Preprint | LibreCat-ID: 40982
Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad
M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).
LibreCat
M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023).
2022 | Journal Article | LibreCat-ID: 34300
Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037.
LibreCat
| DOI
V. Balos, N.K. Kaliannan, H. Elgabarty, M. Wolf, T. Kühne, M. Sajadi, Nature Chemistry 14 (2022) 1031–1037.
2022 | Journal Article | LibreCat-ID: 33684 |
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
LibreCat
| DOI
| Download (ext.)
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
2021 | Journal Article | LibreCat-ID: 33653
Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids
A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.
LibreCat
| DOI
A. Gurinov, B. Sieland, A. Kuzhelev, H. Elgabarty, T. Kühne, T. Prisner, J. Paradies, M. Baldus, K.L. Ivanov, S. Pylaeva, Angewandte Chemie International Edition 60 (2021) 15371–15375.
2021 | Journal Article | LibreCat-ID: 33644
Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.
LibreCat
| DOI
S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty, The Journal of Physical Chemistry A 125 (2021) 867–874.
2021 | Conference Paper | LibreCat-ID: 33654
Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields
V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.
LibreCat
| DOI
V. Balos, H. Elgabarty, M. Wolf, T. Kühne, R. Netz, D.J. Bonthuis, N. Kaliannan, P. Loche, T. Kampfrath, M. Sajadi, in: M. Razeghi, A.N. Baranov (Eds.), Terahertz Emitters, Receivers, and Applications XII, SPIE, 2021.
2020 | Journal Article | LibreCat-ID: 34302
Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T. Kühne, M. Sajadi, Science Advances 6 (2020).
LibreCat
| DOI
H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T. Kühne, M. Sajadi, Science Advances 6 (2020).
2020 | Journal Article | LibreCat-ID: 34301
Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences
H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411.
LibreCat
| DOI
H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 22 (2020) 10397–10411.
2019 | Journal Article | LibreCat-ID: 34303
Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).
LibreCat
| DOI
H. Elgabarty, N.K. Kaliannan, T. Kühne, Scientific Reports 9 (2019).
2017 | Journal Article | LibreCat-ID: 34304
Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy
L.K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik, D. Sebastiani, Physical Chemistry Chemical Physics 19 (2017) 13882–13894.
LibreCat
| DOI
L.K. Scarbath-Evers, S. Jähnigen, H. Elgabarty, C. Song, R. Narikawa, J. Matysik, D. Sebastiani, Physical Chemistry Chemical Physics 19 (2017) 13882–13894.
2017 | Journal Article | LibreCat-ID: 34306
The annular tautomerism of lithium 1,2,3-triazolate
M. Pulst, H. Elgabarty, D. Sebastiani, J. Kressler, New Journal of Chemistry 41 (2017) 1430–1435.
LibreCat
| DOI
M. Pulst, H. Elgabarty, D. Sebastiani, J. Kressler, New Journal of Chemistry 41 (2017) 1430–1435.
2017 | Journal Article | LibreCat-ID: 34305
Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids
S. Pylaeva, K.L. Ivanov, M. Baldus, D. Sebastiani, H. Elgabarty, The Journal of Physical Chemistry Letters 8 (2017) 2137–2142.
LibreCat
| DOI
S. Pylaeva, K.L. Ivanov, M. Baldus, D. Sebastiani, H. Elgabarty, The Journal of Physical Chemistry Letters 8 (2017) 2137–2142.
2015 | Journal Article | LibreCat-ID: 34307
“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.
LibreCat
| DOI
T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.
2015 | Journal Article | LibreCat-ID: 34309
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.
LibreCat
| DOI
J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.
2015 | Journal Article | LibreCat-ID: 34308
Ab-initio-Moleküldynamik
T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015) 327–335.
LibreCat
| DOI
T. Kühne, P. Partovi-Azar, H. Elgabarty, Nachrichten aus der Chemie 63 (2015) 327–335.
2015 | Journal Article | LibreCat-ID: 34310
Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
LibreCat
| DOI
H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
2014 | Journal Article | LibreCat-ID: 34311
Phycocyanobilin in solution – a solvent triggered molecular switch
T. Watermann, H. Elgabarty, D. Sebastiani, Phys. Chem. Chem. Phys. 16 (2014) 6146–6152.
LibreCat
| DOI
T. Watermann, H. Elgabarty, D. Sebastiani, Phys. Chem. Chem. Phys. 16 (2014) 6146–6152.
2013 | Journal Article | LibreCat-ID: 34312
First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, D. Sebastiani, Physical Chemistry Chemical Physics 15 (2013).
LibreCat
| DOI
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, D. Sebastiani, Physical Chemistry Chemical Physics 15 (2013).
2012 | Journal Article | LibreCat-ID: 34313
Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro
H. Elgabarty, P. Schmieder, D. Sebastiani, Chem. Sci. 4 (2012) 755–763.
LibreCat
| DOI
H. Elgabarty, P. Schmieder, D. Sebastiani, Chem. Sci. 4 (2012) 755–763.
2010 | Journal Article | LibreCat-ID: 34314
Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations
J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani, D. Hinderberger, The Journal of Physical Chemistry B 114 (2010) 7429–7438.
LibreCat
| DOI
J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani, D. Hinderberger, The Journal of Physical Chemistry B 114 (2010) 7429–7438.
2010 | Journal Article | LibreCat-ID: 34315
Assessment of serum levels of asymmetric dimethylarginine, symmetric dimethylarginine andl-arginine in coronary artery disease
M.Z. Gad, S.I. Hassanein, S.M. Abdel-Maksoud, G.M. Shaban, K. Abou-Aisha, H. Elgabarty, Biomarkers 15 (2010) 746–752.
LibreCat
| DOI
M.Z. Gad, S.I. Hassanein, S.M. Abdel-Maksoud, G.M. Shaban, K. Abou-Aisha, H. Elgabarty, Biomarkers 15 (2010) 746–752.