Publications

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2002
Moustafa, H., S. El‐Taher, M. F. Shibl, and R. Hilal, "Equilibrium geometry and gas‐phase proton affinity of 2‐thiouracil derivatives", International journal of quantum chemistry, vol. 87, issue 6: Wiley Subscription Services, Inc., A Wiley Company, pp. 378-388, 2002. Abstract
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2003
Kröner, D., M. F. Shibl, and L. González, "Asymmetric laser excitation in chiral molecules: quantum simulations for a proposed experiment", Chemical physics letters, vol. 372, issue 1-2: North-Holland, pp. 242-248, 2003. Abstract
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2004
Hoki, K., L. González, M. F. Shibl, and Y. Fujimura, "Sequential pump-dump control of photoisomerization competing with photodissociation of optical isomers", The Journal of Physical Chemistry A, vol. 108, issue 31: ACS Publications, pp. 6455-6463, 2004. Abstract
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2005
Moustafa, H., M. F. Shibl, and R. Hilal, "Electronic absorption spectra of some 2-thiouracil derivatives", Phosphorus, Sulfur, and Silicon, vol. 180, issue 2: Taylor & Francis, pp. 459-478, 2005. Abstract
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Shibl, M. F., M. Tachikawa, and O. Kühn, "The geometric (H/D) isotope effect in porphycene: grid-based Born–Oppenheimer vibrational wavefunctions vs. multi-component molecular orbital theory", Physical Chemistry Chemical Physics, vol. 7, issue 7: Royal Society of Chemistry, pp. 1368-1373, 2005. Abstract
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González, L., J. Manz, B. Schmidt, and M. F. Shibl, "Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H 2 POSD", Physical Chemistry Chemical Physics, vol. 7, issue 24: Royal Society of Chemistry, pp. 4096-4101, 2005. Abstract
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2006
Shibl, M., Mechanisms of Double Proton Tautomerization & Quantum Control of Tautomerism in Enantiomers by Light, : Freie Universität Berlin, Universitätsbibliothek, 2006. Abstract
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2007
Pietrzak, M., M. F. Shibl, M. Bröring, O. Kühn, and H. - H. Limbach, "1H/2H NMR studies of geometric H/D isotope effects on the coupled hydrogen bonds in porphycene derivatives", Journal of the American Chemical Society, vol. 129, issue 2: American Chemical Society, pp. 296-304, 2007. Abstract
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Shibl, M. F., M. Pietrzak, H. ‐H. Limbach, and O. Kühn, "Geometric H/D isotope effects and cooperativity of the hydrogen bonds in porphycene", ChemPhysChem, vol. 8, issue 2: WILEY‐VCH Verlag Weinheim, pp. 315-321, 2007. Abstract
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Smedarchina, Z., M. F. Shibl, O. Kühn, and A. Fernández-Ramos, "The tautomerization dynamics of porphycene and its isotopomers–Concerted versus stepwise mechanisms", Chemical physics letters, vol. 436, issue 4-6: North-Holland, pp. 314-321, 2007. Abstract
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2009
Lopez del Amo, J. M., U. Langer, V. Torres, M. Pietrzak, G. Buntkowsky, H. - M. Vieth, M. F. Shibl, O. Kühn, M. Bröring, and H. - H. Limbach, "Isotope and phase effects on the proton tautomerism in polycrystalline porphycene revealed by NMR", The Journal of Physical Chemistry A, vol. 113, issue 10: American Chemical Society, pp. 2193-2206, 2009. Abstract
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Elroby, S. A. K., M. A. Noamaan, and M. F. Shibl, "Quantum mechanical studies of the protonation and NBr bond dissociation of the biologically important N-bromosuccinimide", Journal of Molecular Structure: THEOCHEM, vol. 915, issue 1-3: Elsevier, pp. 93-97, 2009. Abstract
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2010
Shibl, M. F., S. A. Hameed, and S. A. K. Elroby, "A DFT study of the complexation behavior of hemispherands toward alkali metal cations", International Journal of Quantum Chemistry, vol. 110, issue 14: Wiley Subscription Services, Inc., A Wiley Company, pp. 2645-2652, 2010. Abstract
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2011
Moustafa, H., M. F. Shibl, R. Hilal, L. I. Ali, and S. A. Halim, "Electronic Absorption Spectra of Some Triazolopyrimidine Derivatives", International Journal of Spectroscopy, vol. 2011: Hindawi Publishing Corporation, 2011. Abstract
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Hilal, R., M. F. Shibl, and M. El-Deftar, "Electronic Structure of some A3 Adenosine-Receptor Antagonist——A Structure Activity Relationship", Journal of Quantum Information Science, vol. 1, issue 01: Scientific Research Publishing, pp. 26, 2011. Abstract
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Shibl, M. F., S. A. K. Elroby, and R. H. Hilal, "Solvent and substituent effects on the electronic structures of triazoles: computational study", Molecular Simulation, vol. 37, issue 01: Taylor & Francis Group, pp. 11-17, 2011. Abstract
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Shibl, M., E. N. Brothers, L. Dang, and M. B. Hall, "Theoretical Studies on the Ethylene Purification Using Substituted Nickel Dithiolenes", Qatar Foundation Annual Research Forum Volume 2011 Issue 1, vol. 2011, issue 1: Hamad bin Khalifa University Press (HBKU Press), pp. EGP15, 2011. Abstract
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2012
Dang, L., M. F. Shibl, X. Yang, A. Alak, D. J. Harrison, U. Fekl, E. N. Brothers, and M. B. Hall, "The mechanism of alkene addition to a nickel bis (dithiolene) complex: the role of the reduced metal complex", Journal of the American Chemical Society, vol. 134, issue 10: American Chemical Society, pp. 4481-4484, 2012. Abstract
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Hall, M. B., L. Dang, M. F. Shibl, X. Yang, A. Alak, D. J. Harrison, U. Fekl, E. N. Brothers, and J. Zhou, "Mechanism of the reaction of nickel bis (dithiolenes) with alkenes", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 244: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2012. Abstract
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2013
Dang, L., M. F. Shibl, X. Yang, D. J. Harrison, A. Alak, A. J. Lough, U. Fekl, E. N. Brothers, and M. B. Hall, "Apparent anti-Woodward–Hoffmann addition to a nickel bis (dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates", Inorganic chemistry, vol. 52, issue 7: American Chemical Society, pp. 3711-3723, 2013. Abstract
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Shibl, M. F., L. Dang, R. K. Raju, M. B. Hall, and E. N. Brothers, "A mechanism for the addition of ethylene to nickel bis-dithiolene", International Journal of Quantum Chemistry, vol. 113, no. 11: Wiley Subscription Services, Inc., A Wiley Company, pp. 1621–1625, 2013. Abstract
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Ahmed, A. A., O. Kühn, R. H. Hilal, and M. F. Shibl, "Structure and cooperativity of the hydrogen bonds in sodium dihydrogen triacetate", International Journal of Quantum Chemistry, vol. 113, issue 9: Wiley Subscription Services, Inc., A Wiley Company, pp. 1394-1400, 2013. Abstract
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2014
Ahmed, A. A., R. H. Hilal, and M. F. Shibl, "Hydrogen bond coupling in sodium dihydrogen triacetate", Journal of molecular modeling, vol. 20, issue 8: Springer Berlin Heidelberg, pp. 2363, 2014. Abstract
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Ahmed, A. A., R. H. Hilal, and M. F. Shibl, "Hydrogen bond coupling in sodium dihydrogen triacetate", Journal of molecular modeling, vol. 20, issue 8: Springer Berlin Heidelberg, pp. 1-10, 2014. Abstract
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Al-Marri, M. J., M. M. Khader, E. P. Giannelis, and M. F. Shibl, "Optimization of selection of chain amine scrubbers for CO 2 capture", Journal of molecular modeling, vol. 20, issue 12: Springer Berlin Heidelberg, pp. 2518, 2014. Abstract
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Al-Marri, M. J., M. M. Khader, E. P. Giannelis, and M. F. Shibl, "Optimization of selection of chain amine scrubbers for CO 2 capture", Journal of molecular modeling, vol. 20, issue 12: Springer Berlin Heidelberg, pp. 1-10, 2014. Abstract
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2015
Salem, M. E., A. A. Ahmed, M. R. Shaaban, M. F. Shibl, and A. M. Farag, "Regioselective synthesis and ab initio calculations of fused heterocycles thermally and under microwave irradiation", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 148: Elsevier, pp. 175-183, 2015. Abstract
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Fadlallah, M. M., T. J. H. Vlugt, and M. F. Shibl, "Towards an efficient perovskite visible-light active photocatalyst", arXiv preprint arXiv:1510.07405, 2015. Abstract
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2016
Schulze, J., M. F. Shibl, M. J. Al-Marri, and O. Kühn, "Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex", The Journal of chemical physics, vol. 144, issue 18: AIP Publishing LLC, pp. 185101, 2016. Abstract
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Schulze, J., M. Shibl, M. Al-Marri, and O. Kühn, "Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) Approach to the Correlated Exciton-Vibrational Dynamics in the FMO Complex", http://arxiv.org/abs/1602.03973v1, 2016.
2017
Radwan, B. A., M. H. Sliem, P. C. Okonkwo, M. F. Shibl, and A. M. Abdullah, "Corrosion inhibition of API X120 steel in a highly aggressive medium using stearamidopropyl dimethylamine", Journal of Molecular Liquids, vol. 236: Elsevier, pp. 220-231, 2017. Abstract
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Schulze, J., M. F. Shibl, M. J. Al-Marri, and O. Kühn, "The effect of site-specific spectral densities on the high-dimensional exciton-vibrational dynamics in the FMO complex", Chemical Physics, vol. 497: North-Holland, pp. 10-16, 2017. Abstract
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Shibl, M. F., J. Schulze, M. J. Al-Marri, and O. Kühn, "Multilayer-MCTDH approach to the energy transfer dynamics in the LH2 antenna complex", Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 50, issue 18: IOP Publishing, pp. 184001, 2017. Abstract
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O. S. Bokareva, M. F. Shibl, A. - M. P. K. M. J. T. O., "Optimized Long-Range Corrected Density Functionals for Electronic and Optical Properties of Bare and Ligated CdSe Quantum Dots", J. Chem. Theory Comput., vol. 13, issue 1, pp. 110-116, 2017. Abstract
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2018
Meshhal, M. M., M. F. Shibl, S. H. El-Demerdash, and A. M. El-Nahas, "A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue", Computational and Theoretical Chemistry, vol. 1145: Elsevier, pp. 6-14, 2018. Abstract
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Alfalah, S., M. Shibl, A. Verma, R. Nekovei, M. Khader, and M. Anantram, "Effects of surface ligands on the optoelectronic properties of the silicon nanowire", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, vol. 255: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2018. Abstract
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Schulze, J., M. F. Shibl, M. J. Al-Marri, and O. Kühn, "Reprint of “The effect of site-specific spectral densities on the high-dimensional exciton-vibrational dynamics in the FMO complex”", Chemical Physics, vol. 509: North-Holland, pp. 163-169, 2018. Abstract
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Bhandari, A. S., W. M. I. Hassan, N. Al-Hashimi, M. F. Shibl, S. R. Patil, and A. Verma, "Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study", International journal of quantum chemistry, vol. 118, 2018. Abstract
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Alwarappan, G., A. Padmanabachary, M. R. Alam, A. Bhandari, S. Patil, R. Jeyakumar, M. F. Shibl, W. M. I. Hassan, R. Nekovei, and A. Verma, "TDDFT Investigation of the hybrid organic inorganic perovskite: CH 3 NH 3 PbC 3", 2018 IEEE 13th Nanotechnology Materials and Devices Conference (NMDC): IEEE, pp. 1-4, 2018. Abstract
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Alam, M. R., G. Alwarappan, A. Bhandari, S. Patil, S. Alfalah, M. F. Shibl, W. M. I. Hassan, R. Nekovei, and A. Verma, "TDDFT Studies on sheet size-dependency of optoelectronic properties of 2d silicon", 2018 IEEE 13th Nanotechnology Materials and Devices Conference (NMDC): IEEE, pp. 1-4, 2018. Abstract
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