Institute for Advanced Study 339, Shenzhen University, Shenzhen China.
CV Lattes: lattes.cnpq.br/6208332232399754
2015 Ph.D (Physical Chemistry) Universidade Federal de Pernambuco, Recife, Pernambuco, Brazil.
2011 MS (Organic Chemistry) Govt. College University, Lahore, Punjab, Pakistan.
2009 MSc (Organic Chemistry) Govt. College University, Lahore, Punjab, Pakistan.
2007 BSc (Chemistry, Physics, Mathematics) University of Punjab, Lahore, Punjab, Pakistan.
Current Research Projects
•DFT and DFTB methods for the investigations of optoelectronic 2D materials.
•Quantum Chemical methods for docking simulations of Cholera toxin: towards developing new inhibitors.
•Defects in π-conjugated polyradical circum-coronenes.
•Resonance versus inductive effects in regioselectivity of methylation of nitronates: Vinylogue Extrapolation approach.
•Modeling the solvent effects on the mechanism, reactivity and selectivity of methylation of nitronates [R1R2CNO2]− reactions.
•Optical and electronic properties of Lanthanum doped SnO2-TiO2 nanoparticles.
Research Experience and Past Projects
•PICVib: An accurate, fast and simple procedure to investigate selected vibrational modes at high theoretical levels and evaluate Raman intensities.
•Unusual electronic spectra of constrained hydrocarbons containing (quasi)planar tretracoordinated carbon.
•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.
•Compuational investigations of mechanism, reactivity and regioselectivity of methylation of nitronates [R1R2CNO2]− by CH3I in the gas-phase.
•Assessment of doublehybrid densityfunctionals for describing gasphase reactions of deprotonated nitroalkanes with iodomethane.
•Morphology study of MOF used as a catalyst in a series of allylation reactions.
•Syntheses and characterization of sulfonamide derivatives using spectroscopic and X-ray diffraction techniques, and their biological activities: A combined experimental and DFT study.
•Synthesis and structural studies novel derivatives of 5-aminotetrazole.
•Expertise in operating XRD, FTIR, HPLC, GCMS, UV-Visible spectrophotometer and CNHSO (Elemental) analyzer and flame photometer.
•Extraction of Artemisinin from Artemisia Annua and its antimalarial activities.
1.Kum-Yi Cheng, Chih-Hsun Lin, Mei-Chun Tzeng, A. Mahmood, Muhammad Saeed, Chun-hsien Chen, Chi Wi Ong, Shern-Long Lee, Superstructure manipulation and electronic measurement of monolayers constituted by a discotic liquid crystalline with intrinsic dipole moment using STM/STS, Chem. Commun., (2018), 54, 8048-8051.
2.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’ (2018).
3.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 Organic Chemistry’ (2018).
4.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.
5.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.
6.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.
7.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.
8.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.
9.A. Mahmood, A. Irfan, First principles investigations of geometric, electronic and optical properties of 5aminotetrazole derivatives, J. Comput. Electron., (2013) 12, 437−447.
10. A. Mahmood, I. U. Khan, M. N. Arshad, J. Ahmed, N-[Amino(azido)methylidene]-4-methylbenzenesulfonamide, Acta Cryst. (2011) E67, o2140.
11. I. U. Khan, A. Mahmood, M. N. Arshad N-[Amino(azido)methylidene]benzene-sulfonamide, Acta Cryst. (2011) E67, o2703.
12. A. Mahmood, A. Rashid, M. N. Arshad, H. M. A. Sharif, I. U. Khan, 1-Ammonionaphthalene-2-sulfonate, Acta Cryst. (2009) E65, o2505.
13. A. Mahmood, I. U. Khan, A. Irfan (2012) 5-aminotetrazole Derivatives: Experimental and Quantum Chemical Study (ISBN 978-3-659-23529-0)
Participation and Presentation of Research Work in Scientific Events
1. 3rd School of Computational Chemistry - Theory of New Materials at Atomistic Level: Graphene, Graphene Defects and π-Conjugated Polyradical Systems, Universidade de São Paulo, Ribeirão Preto, Brazil (2017).
2. BOOST Workshop – Improving Skills, Department of Fundamental Chemistry, Federal University of Pernambuco, Recife-PE, Brazil (2017).
3. ACS BOOST Panama Trainer Leadership Institute, Panama City, Panama (2016).
4. II Advanced School on Biomolecular Simulation: Rosetta from Fundamental Principles to Tutorials (II ASBioSim) Recife-PE, Brazil (2016)
5. VIII Molecular Modeling of Biomolecular Systems School, LNCC, Petrópolis-RJ Brazil (2016)
6. TWAS/BioVisionAlexandria.NXT 2016, Alexandria, Egypt (2016)
7. Presented work at ‘Brazilian School of Molecular Modeling’, UFABC, Sao Paulo, Brazil (2015)
8. 248th ACS National Meeting and Exposition at San Francisco, CA (2014)
9. Presented work at ‘15th International conference on DFT and its application’ at Durham University, Durham, UK (2013)
10. Ab initio Modeling in Solid State Chemistry at Imperial College, London (2013)
11. 24th National and 12th International Chemistry Conference at BZU, Multan, Pakistan (2013)
12. Presented work at 2nd Annual Computational Science Conference at IIUI, Islamabad (2013)
13. Two Days Workshop on Crystallography at GCU, Lahore, Pakistan (2011)
14. International Conference on New Trends in Chemistry at LCWU, Lahore, Pakistan (2010)
1. ‘Hybrid Methods QM/MM Using pDynamo’ (Contact Hours: 6 h) by Prof. José Fernando Bachega (PUC-RS) and Prof. Guilherme Menegon Arantes at LNCC, Petrópolis-RJ Brazil (2016).
2. ‘Methods of receptor-ligand Docking’ (Contact Hours: 3 h) Prof. Isabella A. Guedes at LNCC, Petrópolis-RJ Brazil (2016).
3. ‘Hybrid QM/MM Methods to Study Chemical and Enzymatic Reactions’ by Dr. Marcelo Adrian Mart, UFABC, Sao Paulo, Brazil (2015).
4. ‘Solvation in Simulations: Models and Applications’ by Dra. Francesca Mocci, UFABC, Sao Paulo, Brazil (2015).
5. ‘Practical Docking’ by Dr. Arthur J. Olson, Dr. Eric Philot and Dr. Vinicius Maltarollo, UFABC, Sao Paulo, Brazil (2015).
6. ‘Selected Aspects of Supramolecular Chemistry’ (Contact Hours: 15 h) by Prof. Ewa Wagner-Wysiecka (Gdamsk University of Technology) at UFPE, Recife-PE, Brazil (2014).
7. ‘Advance Molecular Level Characterization Techniques’ (Contact Hours: 16 h) by Prof. Juergen Eckert (University of South Florida), Grade obtained: A, UFPE, Recife-PE, Brazil (2012).
8. Workshop on ‘Statistical Techniques used in Chemistry’ (2008)
9. Presentation Skills and Personality Grooming at QAU Islamabad (2009)
1. Computational Investigations of Reactivity and Selectivity of Methylation of Nitronates [R1R2CNO2]–
2. Syntheses and Structural Studies of Some New Derivatives of 5-aminotetrazole
3. Extraction of Artemisinin from Artemisia Annua and its antimalarial activity
1. Vitocley Bezerra de Moraes. Quantum Chemical Investigations of Solvent Effects on the Mechanism, Reactivity and Selectivity of Methylation of Nitronates [R1R2CNO2]− Reactions (started: 2016, role: co-supervision, in progress)
2. Tehmina Akram. Synthesis, Characterization, Biological Activities and DFT Study of Novel 1,5-bistetrazole Derivatives (started: 2016, role: co-supervision, in progress)
3. Tehmina Akram. Synthesis, Molecular Structure and Spectroscopic Properties of Sulfonamide Derivatives: A Combined Experimental and DFT Computational Study (Dissertation of graduation 2015, role: co-supervision, concluded)