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Dr. Ashour Ahmed Senior Researcher phone: 0381-498-6943 mail: ashour.ahmed(at)uni-rostock.de office: 129 Websites: |
Education & Degrees
- 2013 Ph.D. in Physical Chemistry, Rostock University
- 2009 M.Sc. in Physical Chemistry, Cairo University
- 2005 B.Sc. in Chemistry, Cairo University
Professional
- Junior group leader at the Institute of Physics, Rostock University, Germany
- Scientist at Chemistry Department, Faculty of Science, Cairo University, Egypt
- Topic Editor at Minerals Journal
Fellowships & Grants
- 03.2015-02.2021 Postdoctoral fellowship in the frame of the InnoSoilPhos project funded by BMBF
- 01.2017-12.2019 Research project grant by DFG through the SPP 1685 priority program
- 2018-2019 Project coordinator for a computing time project grant by HLRN
- 10.2009-10.2013 PhD scholarship funded by INF, University of Rostock, Rostock, Germany
Research interests
- Applying molecular modeling techniques into the field of environmental chemistry
- Atomistic (MM, QM, hybrid QM/MM) and Coarse-grained Molecular Dynamics Simulations
- Modeling of soil organic matter and mineral surfaces
- Fate of Phosphorus (P) in the environment [InnoSoilPhos] [SPP 1685] [P@RG]
- Fate of xenobiotics (organic pollutants & microplastics) in soil
Publications
- P. B. Ganta, M. Morshedizad, O. Kühn, P. Leinweber, Ashour A. Ahmed
The Binding of Phosphorus Species at Goethite: A Joint Experimental and Theoretical Study
preprints.org
- S. M. Shaheen, J. Wang, K. Baumann, Ashour A. Ahmed, L. Hsu, Y. Liu, S. Wang, O. Kühn, P. Leinweber, J. Rinklebe
Stepwise and repeated redox cycles alter the speciation and mobilization of phosphorus in hydromorphic arable soils
under review - P. B. Ganta, O. Kühn, Ashour A. Ahmed
Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite
Molecules 2021, 26(1), 160 - Ashour A. Ahmed, S. Gypser, D. Freese, P. Leinweber, O. Kühn
Molecular level picture of the interplay between pH and phosphate binding at the goethite-water interface
Physical Chemistry Chemical Physics 2020, 22, 26509-26524 - P. B. Ganta, O. Kühn, Ashour A. Ahmed
QM/MM molecular dynamics investigation of the binding of organic phosphates to the 100 diaspore surface
Frontiers in Forests and Global Change 2020, 3, 71 - S. H. Mohamed, Y. M. Issa, S. A. Elfeky, Ashour A. Ahmed, N. S. Abdelkader
Spectroscopic, thermogravimetric studies and DFT calculations of pentoxyverine citrate ion-pairs with sulfonephthalein dyes
Journal of Molecular Structure 2020, 1212, 128074 - P. B. Ganta, O. Kühn, Ashour A. Ahmed
QM/MM simulations of organic phosphorus adsorption at the diaspore-water interface
Physical Chemistry Chemical Physics 2019, 21, 24316-24325 - P. Gross, Ashour A. Ahmed, O. Kühn, P. Leinweber
Influence of metal ions on glyphosate detection by FMOC-Cl
Environmental Monitoring and Assessment 2019, 191, 244 - Ashour A. Ahmed, S. Gypser, P. Leinweber, D. Freese, O. Kühn
Infrared Spectroscopic Characterization of Phosphate Binding at the Goethite-Water Interface
Physical Chemistry Chemical Physics 2019, 21, 4421-4434 - M. E. Salem, Ashour A. Ahmed, A. F. Darweesh, O. Kühn, A. H. M. Elwahy
Synthesis and DFT calculations of 2-thioxo-1, 2-dihydropyridine-3-carbonitrile as versatile precursors for novel pharmacophoric hybrid molecules
Journal of Molecular Structure 2019, 1176, 19-30 - S. H. Mohamed, A. I. Magdy, Ashour A. Ahmed
Exploring the Nature of Clopidogrel-Bromocresol Green-Interaction via Spectrophotometric Measurements and Quantum Chemical Calculations
RSC Advances 2018, 8, 29104-29114 - Ashour A. Ahmed, P. Gross, O. Kühn, P. Leinweber
Molecular level investigation of the role of peptide interactions in the glyphosate analytics
Chemosphere 2018, 196, 129-134 - T. Stensitzki, Y. Yang, V. Kozich, Ashour A. Ahmed, F. Kössl, O. Kühn, K. Heyne
Acceleration of a ground-state reaction by selective femtosecond-infrared-laser-pulse excitation
Nature chemistry 2018, 10, 126 - Ashour A. Ahmed, P. Leinweber, O. Kühn
Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations
Physical Chemistry Chemical Physics 2018, 20(3), 1531-1539 - P. Gross, Ashour A. Ahmed, O. Kühn, P. Leinweber
Glyphosate binding in soil as revealed by sorption experiments and quantum-chemical modeling
Science of the Total Environment 2017, 586, 527-535 - Ashour A. Ahmed, S. Thiele-Bruhn, P. Leinweber, O. Kühn
Towards a Molecular Level Understanding of the Sulfanilamide-Soil Organic Matter-Interaction
Science of the Total Environment 2016, 559, 347-355 - G. M. Sukker, N. Wazzan, Ashour A. Ahmed, R. Hilal
Conformation and electronic structure of Carbidopa. A QM/MD study
Journal of Theoretical and Computational Chemistry 2016, 15, 1650002 - M. E. A. Salem, Ashour A. Ahmed, M. R. Shaaban, M. F. Shibl,A. M. A. Farag
Regioselective Synthesis and MO Calculations of Fused Heterocycles Thermally and under Microwave Irradiation
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2015, 148, 175-183 - Ashour A. Ahmed, S. Thiele-Bruhn, S. G. Aziz, R. H. Hilal, S. A. Elroby, A. O. Al-Youbi, P. Leinweber, O. Kühn
Interaction of Polar and Nonpolar Organic Pollutants with Soil Organic Matter: Sorption Experiments and Molecular Dynamics Simulation
Science of the Total Environment 2015, 508, 276-287 - Ashour A. Ahmed, R. H. Hilal, M. F. Shibl
Hydrogen bond coupling in Sodium Dihydrogen Triacetate
Journal of Molecular Modeling 2014, 20, 2363(1-10) - Ashour A. Ahmed, P. Leinweber, O. Kühn
A Computational Study of Hexachlorobenzene-Soil Organic Matter Interactions
Journal of Theoretical and Computational Chemistry 2014, 13, 1450009(1-16) - Ashour A. Ahmed, O. Kühn, S. G. Aziz, R. H. Hilal, P. Leinweber
How Soil Organic Matter Composition Controls Hexachlorobenzene-Soil-Interactions: Adsorption Isotherms and Quantum Chemical Modelling
Science of the Total Environment 2014, 476-477, 98-106 - S. A. K. Elroby, Ashour A. Ahmed, R. H. Hilal
Conformational Preference and Mechanism of Decarboxylation of Levodopa. A Quantum Dynamics/Quantum Mechanics Study
International Journal of Quantum Chemistry 2013, 113, 1966–1974 - Ashour A. Ahmed, O. Kühn, R. H. Hilal, M. F. Shibl
Structure and Cooperativity of the Hydrogen Bonds in Sodium Dihydrogen Triacetate
International Journal of Quantum Chemistry 2013, 113, 1394-1400 - Ashour A. Ahmed, O. Kühn, P. Leinweber
Controlled Experimental Soil Organic Matter Modification for Study of Organic Pollutant Interactions
Science of the Total Environment 2012, 441, 151-158