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22 Publications


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
 

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
 

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
 

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
 

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
 

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
 

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
 

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.
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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).
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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.
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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
 

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
 

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