| 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, AA Hassanali, ... The Journal of Physical Chemistry B 119 (31), 10079-10086, 2015 | 81 | 2015 |
| Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation H Elgabarty, T Kampfrath, DJ Bonthuis, V Balos, NK Kaliannan, P Loche, ... Science Advances 6 (17), eaay7074, 2020 | 73 | 2020 |
| Molecular mechanism of Overhauser dynamic nuclear polarization in insulating solids S Pylaeva, KL Ivanov, M Baldus, D Sebastiani, H Elgabarty The journal of physical chemistry letters 8 (10), 2137-2142, 2017 | 68 | 2017 |
| Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments H Elgabarty, RZ Khaliullin, TD Kühne Nature communications 6 (1), 8318, 2015 | 67 | 2015 |
| “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer T Spura, H Elgabarty, TD Kühne Physical Chemistry Chemical Physics 17 (22), 14355-14359, 2015 | 33 | 2015 |
| Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water V Balos, NK Kaliannan, H Elgabarty, M Wolf, TD Kühne, M Sajadi Nature Chemistry 14 (9), 1031-1037, 2022 | 32 | 2022 |
| Symmetry and dynamics of FHF− anion in vacuum, in CD 2 Cl 2 and in CCl 4. Ab initio MD study of fluctuating solvent–solute hydrogen and halogen bonds SA Pylaeva, H Elgabarty, D Sebastiani, PM Tolstoy Physical Chemistry Chemical Physics 19 (38), 26107-26120, 2017 | 25 | 2017 |
| 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, ... Parallel Computing 111, 102920, 2022 | 22 | 2022 |
| Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy LK Scarbath-Evers, S Jähnigen, H Elgabarty, C Song, R Narikawa, ... Physical Chemistry Chemical Physics 19 (21), 13882-13894, 2017 | 22 | 2017 |
| Mixed‐Valence Compounds as Polarizing Agents for Overhauser Dynamic Nuclear Polarization in Solids A Gurinov, B Sieland, A Kuzhelev, H Elgabarty, TD Kühne, T Prisner, ... Angewandte Chemie International Edition 60 (28), 15371-15375, 2021 | 19 | 2021 |
| Assessment of serum levels of asymmetric dimethylarginine, symmetric dimethylarginine and l-arginine in coronary artery disease MZ Gad, SI Hassanein, SM Abdel-Maksoud, GM Shaban, K Abou-Aisha, ... Biomarkers 15 (8), 746-752, 2010 | 19 | 2010 |
| Phycocyanobilin in solution–a solvent triggered molecular switch T Watermann, H Elgabarty, D Sebastiani Physical Chemistry Chemical Physics 16 (13), 6146-6152, 2014 | 18 | 2014 |
| Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro H Elgabarty, P Schmieder, D Sebastiani Chemical Science 4 (2), 755-763, 2013 | 15 | 2013 |
| Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse H Elgabarty, NK Kaliannan, TD Kühne Scientific Reports 9 (1), 10002, 2019 | 14 | 2019 |
| Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids S Pylaeva, P Marx, G Singh, TD Kühne, M Roemelt, H Elgabarty The Journal of Physical Chemistry A 125 (3), 867-874, 2021 | 13 | 2021 |
| 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 (22), 7429-7438, 2010 | 12 | 2010 |
| The annular tautomerism of lithium 1, 2, 3-triazolate M Pulst, H Elgabarty, D Sebastiani, J Kressler New Journal of Chemistry 41 (4), 1430-1435, 2017 | 10 | 2017 |
| Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics R Schade, T Kenter, H Elgabarty, M Lass, TD Kühne, C Plessl The International Journal of High Performance Computing Applications 37 (5 …, 2023 | 9 | 2023 |
| 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 (38), 16082-16089, 2013 | 7 | 2013 |
| Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences H Elgabarty, TD Kühne Physical Chemistry Chemical Physics 22 (19), 10397-10411, 2020 | 6 | 2020 |
