22 Publications

Mark all

[22]
2023 | Journal Article | LibreCat-ID: 45361 | OA
Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631
LibreCat | DOI | Download (ext.)
 
[21]
2023 | Preprint | LibreCat-ID: 40982
Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023.
LibreCat
 
[20]
2022 | Journal Article | LibreCat-ID: 34300
Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry. 2022;14(9):1031-1037. doi:10.1038/s41557-022-00977-2
LibreCat | DOI
 
[19]
2022 | Journal Article | LibreCat-ID: 33684 | OA
Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920
LibreCat | DOI | Download (ext.)
 
[18]
2021 | Journal Article | LibreCat-ID: 33653
Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215
LibreCat | DOI
 
[17]
2021 | Journal Article | LibreCat-ID: 33644
Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296
LibreCat | DOI
 
[16]
2021 | Conference Paper | LibreCat-ID: 33654
Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143
LibreCat | DOI
 
[15]
2020 | Journal Article | LibreCat-ID: 34302
Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074
LibreCat | DOI
 
[14]
2020 | Journal Article | LibreCat-ID: 34301
Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g
LibreCat | DOI
 
[13]
2019 | Journal Article | LibreCat-ID: 34303
Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5
LibreCat | DOI
 
[12]
2017 | Journal Article | LibreCat-ID: 34304
Scarbath-Evers LK, Jähnigen S, Elgabarty H, et al. Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy. Physical Chemistry Chemical Physics. 2017;19(21):13882-13894. doi:10.1039/c7cp01218g
LibreCat | DOI
 
[11]
2017 | Journal Article | LibreCat-ID: 34306
Pulst M, Elgabarty H, Sebastiani D, Kressler J. The annular tautomerism of lithium 1,2,3-triazolate. New Journal of Chemistry. 2017;41(4):1430-1435. doi:10.1039/c6nj03732a
LibreCat | DOI
 
[10]
2017 | Journal Article | LibreCat-ID: 34305
Pylaeva S, Ivanov KL, Baldus M, Sebastiani D, Elgabarty H. Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. The Journal of Physical Chemistry Letters. 2017;8(10):2137-2142. doi:10.1021/acs.jpclett.7b00561
LibreCat | DOI
 
[9]
2015 | Journal Article | LibreCat-ID: 34307
Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k
LibreCat | DOI
 
[8]
2015 | Journal Article | LibreCat-ID: 34309
Kessler J, Elgabarty H, Spura T, 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. 2015;119(31):10079-10086. doi:10.1021/acs.jpcb.5b04185
LibreCat | DOI
 
[7]
2015 | Journal Article | LibreCat-ID: 34308
Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095
LibreCat | DOI
 
[6]
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318
LibreCat | DOI
 
[5]
2014 | Journal Article | LibreCat-ID: 34311
Watermann T, Elgabarty H, Sebastiani D. Phycocyanobilin in solution – a solvent triggered molecular switch. Phys Chem Chem Phys. 2014;16(13):6146-6152. doi:10.1039/c3cp54307b
LibreCat | DOI
 
[4]
2013 | Journal Article | LibreCat-ID: 34312
Elgabarty H, Wolff M, Glaubitz A, Hinderberger D, Sebastiani D. First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy. Physical Chemistry Chemical Physics. 2013;15(38). doi:10.1039/c3cp51938d
LibreCat | DOI
 
[3]
2012 | Journal Article | LibreCat-ID: 34313
Elgabarty H, Schmieder P, Sebastiani D. Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro. Chem Sci. 2012;4(2):755-763. doi:10.1039/c2sc21145a
LibreCat | DOI
 
[2]
2010 | Journal Article | LibreCat-ID: 34314
Heller J, Elgabarty H, Zhuang B, Sebastiani D, Hinderberger D. 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. 2010;114(22):7429-7438. doi:10.1021/jp910335t
LibreCat | DOI
 
[1]
2010 | Journal Article | LibreCat-ID: 34315
Gad MZ, Hassanein SI, Abdel-Maksoud SM, Shaban GM, Abou-Aisha K, Elgabarty H. Assessment of serum levels of asymmetric dimethylarginine, symmetric dimethylarginine and<scp>l</scp>-arginine in coronary artery disease. Biomarkers. 2010;15(8):746-752. doi:10.3109/1354750x.2010.519784
LibreCat | DOI
 

Search

Filter Publications

Display / Sort

Citation Style: AMA

Export / Embed

22 Publications

Mark all

[22]
2023 | Journal Article | LibreCat-ID: 45361 | OA
Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631
LibreCat | DOI | Download (ext.)
 
[21]
2023 | Preprint | LibreCat-ID: 40982
Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023.
LibreCat
 
[20]
2022 | Journal Article | LibreCat-ID: 34300
Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry. 2022;14(9):1031-1037. doi:10.1038/s41557-022-00977-2
LibreCat | DOI
 
[19]
2022 | Journal Article | LibreCat-ID: 33684 | OA
Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing. 2022;111. doi:10.1016/j.parco.2022.102920
LibreCat | DOI | Download (ext.)
 
[18]
2021 | Journal Article | LibreCat-ID: 33653
Gurinov A, Sieland B, Kuzhelev A, et al. Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids. Angewandte Chemie International Edition. 2021;60(28):15371-15375. doi:10.1002/anie.202103215
LibreCat | DOI
 
[17]
2021 | Journal Article | LibreCat-ID: 33644
Pylaeva S, Marx P, Singh G, Kühne T, Roemelt M, Elgabarty H. Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids. The Journal of Physical Chemistry A. 2021;125(3):867-874. doi:10.1021/acs.jpca.0c11296
LibreCat | DOI
 
[16]
2021 | Conference Paper | LibreCat-ID: 33654
Balos V, Elgabarty H, Wolf M, et al. Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields. In: Razeghi M, Baranov AN, eds. Terahertz Emitters, Receivers, and Applications XII. SPIE; 2021. doi:10.1117/12.2594143
LibreCat | DOI
 
[15]
2020 | Journal Article | LibreCat-ID: 34302
Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances. 2020;6(17). doi:10.1126/sciadv.aay7074
LibreCat | DOI
 
[14]
2020 | Journal Article | LibreCat-ID: 34301
Elgabarty H, Kühne T. Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics. 2020;22(19):10397-10411. doi:10.1039/c9cp06960g
LibreCat | DOI
 
[13]
2019 | Journal Article | LibreCat-ID: 34303
Elgabarty H, Kaliannan NK, Kühne T. Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9(1). doi:10.1038/s41598-019-46449-5
LibreCat | DOI
 
[12]
2017 | Journal Article | LibreCat-ID: 34304
Scarbath-Evers LK, Jähnigen S, Elgabarty H, et al. Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy. Physical Chemistry Chemical Physics. 2017;19(21):13882-13894. doi:10.1039/c7cp01218g
LibreCat | DOI
 
[11]
2017 | Journal Article | LibreCat-ID: 34306
Pulst M, Elgabarty H, Sebastiani D, Kressler J. The annular tautomerism of lithium 1,2,3-triazolate. New Journal of Chemistry. 2017;41(4):1430-1435. doi:10.1039/c6nj03732a
LibreCat | DOI
 
[10]
2017 | Journal Article | LibreCat-ID: 34305
Pylaeva S, Ivanov KL, Baldus M, Sebastiani D, Elgabarty H. Molecular Mechanism of Overhauser Dynamic Nuclear Polarization in Insulating Solids. The Journal of Physical Chemistry Letters. 2017;8(10):2137-2142. doi:10.1021/acs.jpclett.7b00561
LibreCat | DOI
 
[9]
2015 | Journal Article | LibreCat-ID: 34307
Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k
LibreCat | DOI
 
[8]
2015 | Journal Article | LibreCat-ID: 34309
Kessler J, Elgabarty H, Spura T, 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. 2015;119(31):10079-10086. doi:10.1021/acs.jpcb.5b04185
LibreCat | DOI
 
[7]
2015 | Journal Article | LibreCat-ID: 34308
Kühne T, Partovi-Azar P, Elgabarty H. Ab-initio-Moleküldynamik. Nachrichten aus der Chemie. 2015;63(3):327-335. doi:10.1002/nadc.201590095
LibreCat | DOI
 
[6]
2015 | Journal Article | LibreCat-ID: 34310
Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318
LibreCat | DOI
 
[5]
2014 | Journal Article | LibreCat-ID: 34311
Watermann T, Elgabarty H, Sebastiani D. Phycocyanobilin in solution – a solvent triggered molecular switch. Phys Chem Chem Phys. 2014;16(13):6146-6152. doi:10.1039/c3cp54307b
LibreCat | DOI
 
[4]
2013 | Journal Article | LibreCat-ID: 34312
Elgabarty H, Wolff M, Glaubitz A, Hinderberger D, Sebastiani D. First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy. Physical Chemistry Chemical Physics. 2013;15(38). doi:10.1039/c3cp51938d
LibreCat | DOI
 
[3]
2012 | Journal Article | LibreCat-ID: 34313
Elgabarty H, Schmieder P, Sebastiani D. Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro. Chem Sci. 2012;4(2):755-763. doi:10.1039/c2sc21145a
LibreCat | DOI
 
[2]
2010 | Journal Article | LibreCat-ID: 34314
Heller J, Elgabarty H, Zhuang B, Sebastiani D, Hinderberger D. 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. 2010;114(22):7429-7438. doi:10.1021/jp910335t
LibreCat | DOI
 
[1]
2010 | Journal Article | LibreCat-ID: 34315
Gad MZ, Hassanein SI, Abdel-Maksoud SM, Shaban GM, Abou-Aisha K, Elgabarty H. Assessment of serum levels of asymmetric dimethylarginine, symmetric dimethylarginine and<scp>l</scp>-arginine in coronary artery disease. Biomarkers. 2010;15(8):746-752. doi:10.3109/1354750x.2010.519784
LibreCat | DOI
 

Search

Filter Publications

Display / Sort

Citation Style: AMA

Export / Embed