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Ayyaz Mahmood——

Room 203B, SPST
School of Pharmaceutical Science and Technology
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Education Experience
2011-2015 Ph. D. Computational and Theoretical Chemistry Federal University of Pernambuco, Recife-PE, Brazi
2009-2011 Master of Philosophy Chemistry Govt. College University, Lahore
Professional Experience
2016-2017 Postdoctoral researcher Chemistry department, Federal University of Pernambuco, Recife-Pe, Brazil
2017-2018 Postdoctoral researcher SPST, Tianjin University, Tianjin, China
Research Area

The areas of my expertise are the study of mechanism, reactivity and selectivity of reactions in gas phase and in solutions by applying unimolecular and bimolecular reaction theories (TST, RRKM etc.); molecular dynamics, gas-phase kinetics, Quantum Chemistry, modeling solvent effects, description of molecular interactions, Organic synthesis, biomolecular simulations (protein engineering), and the study of molecular structure, NMR, Vibrational, UV-Vis molecular spectroscopy and charge transfer properties of organic compounds and complexes. I have got a hands-on experience in the use of Gaussian, MOPAC, TURBOMOLE, COLUMBUS, ADF, Spartan, HyperChem, Rosetta, VMD, Chimera, GaussView, ChemCraft and other software packages.

Current Research Projects

·         Quantum Chemical methods for docking simulations of Cholera toxin: towards developing new inhibitors.

·         Defects in π-conjugated polyradical circum-coronenes by spin-flip calculations.

·         Engineering of proteins and biomimetics with potential in diagnostic and vaccine for HIV1 and ZIKV.

·         Optical and electronic properties of Lanthanum doped SnO2-TiO2 nanoparticles.

·         Design of organocatalysts, axillary chiral agents and blocking species to the nitro group.

·         Modeling the solvent effects on the mechanism, reactivity and selectivity of methylation of nitronates [R1R2CNO2] reactions.

·         Direct dynamics of the [R1R2CNO2]      + CH3I reactions using Specific Reaction Parameterization (SRP) approach: Parameterization of semiempirical RM1 method.

·         Reconciling theory and experiment regarding the reaction mechanism of nucleophilic displacements with dimethyl sulfite in the gas­phase.

·         Unusual electronic spectra of constrained hydrocarbons containing (quasi­)planar tretracoordinated carbon.


Honors and Awards
ACS BOOST Panama Trainer Leadership Institute, Panama City, Panama (2016).
15th International conference on DFT and its application’ at Durham University, Durham, UK (2013)
TWAS/BioVisionAlexandria.NXT 2016, Alexandria, Egypt (2016)
Ab initio Modeling in Solid State Chemistry at Imperial College, London (2013)
Highlighted Publications
A. Mahmood, H. Lischka and R. L. Longo, Resonance versus Inductive Effects in Regioselectivity of Methylation of Nitronates: Vinylogue Extrapolation Approach, in preparation to ‘Journal of Computational Chemistry’ (2017).
Arthur B. de S. Santos, A. Mahmood, J. Lira, M. Navarro, I. Malvestiti, R. L. Longo and E. H. L. Falcão, Photoelectrochemical Study of Symmetric Extended Bipyridine Binders (A-π-A) Containing Thiazole[5,4-d]thiazole Center: A Theoretical and Experimental Design, submitted to ‘RCS Advances’ (2017).
A. Mahmood and R. L. Longo, Unusual electronic spectra of constrained hydrocarbons containing (quasi­)planar tetracoordinated carbon, in preparation to ‘Chemical Communication’ (2017).
A. Mahmood, E. S. Teixeira, R. L. Longo, Understanding the Reactivity and Regioselectivity of Methylation of Nitronates [R1R2CNO2]− by CH3I in the Gas-Phase, J. Org. Chem., (2015) 80, 8198−8205.
A. Mahmood and R. L. Longo, Structural and Relative Energy Assessments of DFT Functionals and MP2 Method to Describe the Gas Phase Methylation of Nitronates: [R1R2CNO2]− + CH3I, Phys.Chem.Chem.Phys., (2016) 18, 17062−17070.
M. V. Pereira, Y. G. Proenza, A. Mahmood, and R. L. Longo, PICVib: an accurate, fast and simple procedure to investigate selected vibrational modes at high theoretical levels and evaluate Raman intensities, ‘J. Raman Spectrosc.’ (2016) 48, 327−335.
A. Mahmood, I. U. Khan, R. L. Longo, A. Irfan, S. A. Shahzad, Synthesis and structure of 1-benzyl-5-amino-1H-tetrazole in solid state and solution: combining X-ray diffraction, 1H NMR, FTIR, and UV-Vis spectra and DFT calculations, C. R. Chimie, (2015) 18, 422−429.
10. A. Mahmood, T. Akram, E. B. de Lima, Syntheses, spectroscopic investigation and electronic properties of two sulfonamide derivatives: A combined experimental and quantum chemical approach, J. Mol. Str., (2015) 1108, 496−507.
ResearcherID Publications
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