Hossam Elgabarty
Hossam Elgabarty
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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
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
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
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
“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
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
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
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
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
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
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
Phycocyanobilin in solution–a solvent triggered molecular switch
T Watermann, H Elgabarty, D Sebastiani
Physical Chemistry Chemical Physics 16 (13), 6146-6152, 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
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
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
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
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
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
The Conformational Ensemble of Polyglutamine‐14 Chains: Specific Influences of Solubility Tail and Chromophores
S Pylaeva, A Böker, H Elgabarty, W Paul, D Sebastiani
ChemPhysChem 19 (21), 2931-2937, 2018
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
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