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Computational Chemistry
Dr. Tariq Mahmood
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Designation:
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Professor
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Email:
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mahmood@cuiatd.edu.pk
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Phone No. :
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N/A
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Role:
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Faculty
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Research Interests:
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N/A
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Academics/ Degrees
- PhD, School of Chemistry, University of Southampton, U.K. and International Centre for Chemical and Biological Sciences, University of Karachi,
Pakistan, 2008
- Post Doc., Institut de Science et d’Ingénierie Supramoléculaires (ISIS), Université de Strasbourg, France, 2010
Profile/Bio
PROFESSIONAL AND RESEARCH EXPERIENCE
- Jun. 2011 to continued: Assistant Professor (TTS), Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad, Pakistan
- Apr. 2011 to Jun. 2011: Assistant Professor, Department of Chemistry,
Hazara University, Manshera, Pakistan
- Jan. 2009 to Jul. 2010: Postdoctoral Research Fellow, Institut de Science et
d’Ingénierie Supramoléculaires (ISIS), Université de Strasbourg, France (Funded by French Government)
- May. 2005 to Sep. 2007: Ph.D Research Scholar, School of Chemistry, University of Southampton, UK
- Jan. 2003 to May. 2005: Ph.D Research Scholar, International Centre for Chemical and Biological Sciences, University of Karachi, Pakistan
Publications/Papers
2023
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Journal
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Naveen Kosar,Khurshid Ayub,T. Mahmood, Sunaina Wajid
"Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications "
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Optik
,Volume 276
,Page 170660
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2023
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Uroosa Sohail,Khurshid Ayub,Faizan Ullah, Nur Hazimah Binti Zainal Arfan,Nadeem S. Sheikh,Malai Haniti Sheikh Abdul Hamid,T. Mahmood
"Transition Metal Sensing with Nitrogenated Holey Graphene: A
First-Principles Investigation"
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Molecules
,Volume 28
,Issue 10
,Page 4060
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2023
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Satenik Mkrtchyan,Khurshid Ayub,T. Mahmood,Vishal B Purohit, Spartak Khutsishvili,Jela Nociarova, Muhammad Yar,Simon Budzak, Marek Skorsepa, Viktor O Iaroshenko
"Mechanochemical defluorinative acylation of ortho-hydroxyarylenaminones by CF3-compounds: Synthesis of 3-acylchromones"
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Advanced Synthesis & Catalysis
,Volume 365
,Page 2026-2035
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2023
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Muhammad Nauman Zahid,Khurshid Ayub,Misbah Asif,Hasnain Sajid,Naveen Kosar, Muhammad Akbar Shahid,Abdulrahman Allangawi,Muhammad Azeem,T. Mahmood
"Therapeutic efficiency of B3O3 nanosheet as a targeted drug delivery system toward Foscarnet anti-HIV drug"
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Computational and Theoretical Chemistry
,Volume 1224
,Page 114107
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2023
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Naveen Kosar,Khurshid Ayub,T. Mahmood,Sunaina Wajid,Mazhar Amjad Gilani, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid , Muhammad Imran ,Nadeem S. Sheikh
"Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides"
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Heliyon
,Volume 9
,Issue 8
,Page e18264
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2023
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Aqsa Nisar,Khurshid Ayub,Mazhar Amjad Gilani,Sobia Tabassum, Hamad AlMohamadi, ,T. Mahmood, Asim Laeeq Kham,Muhammad Yasin, R. Nawaz
"Photoswitchable Nonlinear Optical Properties of Azobenzene-Based Supramolecular Complexes: Insights from Density Functional Theory"
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Physical Chemistry Chemical Physics
,Volume 25
,Page 20430-20450
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2023
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Misbah Asif,Khurshid Ayub,T. Mahmood,U.Farooq,Sana Qureshi,Hasnain Sajid,Naveen Kosar,Mazhar Amjad Gilani,Muhammad Arshad,Muhammad Azeem,Muhammad Akbar Shahid
"Sensing performance of heptazine C3N4 quantum dot toward highly toxic environmental pollutants, amides and acetyl derivatives"
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Journal of Inorganic and Organometallic Polymers and Materials
,Volume 33
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2023
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Junaid Yaqoob,Khurshid Ayub,T. Mahmood, Sobia Tabassum,Hamad AlMohamadi, Asim Khan, Muhammad Yasin, Mazhar Amjad Gilani
"Exploring the Second-Order Polarizability of Copper Doped Silicon Carbide Nanocluster: Toward a New NLO Material"
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Physica Scripta
,Volume 98
,Issue 9
,Page 095516
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2023
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2022
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Journal
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Junaid Yaqoob,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,Sobia Tabassum,Ather Farooq Khan,Shagufta Perveen,Jucai Yang
"Optimized Nonlinear Optical (NLO) Response of Silicon Carbide Nanosheet by Alkali Metals Doping: A DFT Insight"
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European Physical Journal Plus
,Page 233
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2022
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RehanaBano,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,Muhammad Arshad,Ahsan Sharif,SobiaTabassum
"Superalkali (Li2F, Li3F) doped Al12N12 electride with enhanced static and dynamic nonlinear optical responses and refractive indices"
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Materials Science in Semiconductor Processing
,Volume 143
,Page 106518
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2022
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Shumaila Majeed,Sohail Anjum Shahzad,U.Farooq,T. Mahmood,Hafiz Muhammad Junaid,Muhammad Tahir Waseem
"Receptor Free Fluorescent and Colorimetric Sensors for Solution and Vapor Phase Detection of Hazardous Pollutant Nitrobenzene; A New Structural Approach to Design AIEE Active and Piezofluorochromic Sensors"
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Journal of Photochemistry & Photobiology, A: Chemistry
,Volume 431
,Page 114022
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2022
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Shumaila Majeed,Sohail Anjum Shahzad,T. Mahmood,Asad M. Khan,S.Nawazish,Muhammad Tahir Waseem,Hafiz Muhammad Junaid,Gul Shahzada Khan
"Aggregation induced emission based fluorenes as dual-channel fluorescent probes for rapid detection of cyanide: applications of smartphones and logic gates"
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RSC Advances
,Volume 12
,Page 18897-18910
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2022
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Muhammad Fahad Asif,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,Rehana Bano,Robina Farooq, Shabbir Muhammad,Sobia Tabassum
"Shedding Light on the Second Order Nonlinear Optical Responses of Commercially Available Acidic Azo Dyes for Laser Applications"
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Dyes and Pigments
,Volume 202
,Page 110284
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2022
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Javaria Naeem,Sobia Tabassum,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,Rehana Bano,Anam Arooj
"Assessment of alkali/alkaline-earth metals doped cubanes as high performance nonlinear optical materials by first-principles study"
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Journal of Science: Advanced Materials and Devices
,Volume 7
,Issue 3
,Page 100457
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2022
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Sana Qureshi,T. Mahmood,Khurshid Ayub,Misbah Asif,Hasnain Sajid,Mazhar Amjad Gilani,Muhammad Arshad
"Selective electrochemical sensing of formaldehyde over thioformaldehyde, phosgene and thiophosgene by using h-g-C3N4 nanoflake"
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Materials Science in Semiconductor Processing
,Volume 148
,Page 106753
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2022
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Uroosa Sohail,Khurshid Ayub,T. Mahmood, Faizan Ullah ,Shabbir Muhammad
"Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation"
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ACS Omega
,Volume 22
,Page 18852–18860
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2022
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Rehana Bano ,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,Muhammad Arshad, Ahsan Sharif,Sobia Tabassum
"Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials"
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Dalton Transactions
,Volume 51
,Page 8437-8451
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2022
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Hasnain Sajid,T. Mahmood,Khurshid Ayub,Sidra Khan ,Mazhar Amjad Gilani ,Umar Farooq, Muhammad Salim Akhtar
"Ab initio study for superior sensitivity of graphyne nanofake towards nitrogen halides over ammonia"
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Journal of Molecular Modeling
,Volume 28
,Page 161
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2022
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Shumaila Majeed,Sohail Anjum Shahzad,T. Mahmood,S.Nawazish, Muhammad Tahir Waseem,Gul Shahzada Khan, Hafiz Muhammad Junaid,Muhammad Imran, Tausif Ahmad Khan
"Development of AIEE active fluorescent and colorimetric probe for the solid, solution, and vapor phase detection of cyanide: smartphone and food applications"
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Analyst
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2022
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Simplice Koudjin ,Wilfried G. Kanhounnon ,Gaston A. Kpotin ,Affi Sopi Thomas,Ren ´e Sawadogo ,Abderrahmane Semmeq,Naveen Kosar ,Michael Badawi ,T. Mahmood,Guy Y.S. Atohoun
"Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane"
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Journal of Molecular Graphics and Modelling
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2022
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Hasnain Sajid,Sabir Ali Siddique,Ejaz Ahmed ,Muhammad Arshad,Mazhar Amjad Gilani,Abdul Rauf ,Muhammad Imran,T. Mahmood
"DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases "
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Computational and Theoretical Chemistry
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2022
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Sabir Ali Siddique,Hasnain Sajid,Mazhar Amjad Gilani,Ejaz Ahmed, Muhammad Arshad,T. Mahmood
"Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations"
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Computational and Theoretical Chemistry
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2022
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Sahiba Fareed,Mazhar Amjad Gilani,Sobia Tabassum,T. Mahmood,Khurshid Ayub, Asim Laeeq Khan,Muhammad Yasin,Arsalan Ahmad Raja
"Modeling the nocturnal/diurnal and seasonal real world absorption spectra of polycyclic aromatic hydrocarbons and their derivatives in two Chinese polluted cities"
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Journal of Environmental Chemical Engineering
,Volume 10
,Page 108912
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2022
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NaveenKosar,T. Mahmood,Khurshid Ayub,Mazhar Amjad Gilani ,Muhammad Arshad,Abdul Rauf,Muhammad Ans,Laraib Zari
"NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes"
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Optik - International Journal for Light and Electron Optics
,Volume 271
,Page 170139
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2022
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Faiqa Khaliq,Khurshid Ayub,Mazhar Amjad Gilani,T. Mahmood,Aqsa Afzaal,Sobia Tabassum,Asim Laeeq Khan,Muhammad Yasin
"Surface functionalization of Si6Li6 cluster with superalkalis to achieve high nonlinear optical response: A DFT study"
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Colloids and Surfaces A: Physicochemical and Engineering Aspects
,Volume 653
,Page 129985
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2022
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Satenik Mkrtchyan,Viktor O. Iaroshenko,Khurshid Ayub, Michal Jakubczyk,Suneel Lanka,Muhammad Yar,Mika Sillanpää,Christine M. Thomas,T. Mahmood
"Mechanochemical Ni-Catalysed Arylation of orthoHydroxyarylenaminones: Synthesis of Isoflavones"
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Advanced Synthesis & Catalysis
,Volume 364
,Page 3512–3521
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2022
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H. Sajid,Khurshid Ayub,S. Khan,M. A. Gilani,T. Mahmood,U.Farooq,M. S. Akhter
"Ab-initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia"
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Journal of Molecular Modeling
,Volume 28
,Issue 161
,Page 1-11
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2022
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Naveen Kosar,Khurshid Ayub,T. Mahmood, Maryium Bibi, Faizan Ullah, Mazhar Amjad Gilani, Mohammed Salim Akhter
"Reversible H2 storage capacity of Ni functionalized carbyne (C10) complex"
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Journal of Inorganic and Organometallic Polymers and Materials
,Volume 33
,Page 515–528
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2022
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2021
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Journal
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Muhammad Naeem Ahmed,SadiaShabbir,Bakhtawar Batool,T. Mahmood,U. Rashid,Khawaja Ansar Yasin,Muhammad Nawaz Tahir,M. L. Arias Cassará,Diego M.Gil
"A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies"
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Journal of Molecular Structure
,Volume 1236
,Page 130283
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2021
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Misbah Asif,T. Mahmood,Khurshid Ayub,Hasnain Sajid,Faizan Ullah,Sidra Khan,Mazhar Amjad Gilani,Muhammad Arshad,Mohammed Salim Akhter
"Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole"
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Computational and Theoretical Chemistry
,Volume 1199
,Page 113221
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2021
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Rimsha Baloach, Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood, Anila Asif, Sobia Tabassum
"A New Strategy of bi‑Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability"
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Journal of Inorganic and Organometallic Polymers and Materials
,Volume 2021
,Issue 31
,Page 3062-3076
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2021
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Shakeel Ahmad,T. Mahmood,Matloob Ahmad,Muhammad Nadeem Arshad,Faizan Ullah,Muhammad Shafiq,Sana Aslam,Abdullah M. Asiri
"Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2,1-benzothiazine based hydrazone derivatives"
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Journal of Molecular Structure
,Volume 1230
,Page 129854
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2021
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Muhammad Arshad,Kainat Ahmed,Maryam Bashir,Naveen Kosar,Maleeha Kanwal,Maqsood Ahmed,Hidayat Ullah Khan,Shahnaz Khan,Abdul Rauf,Amir Waseem,T. Mahmood
"Synthesis, structural properties and potent bioactivities supported by molecular docking and DFT studies of new hydrazones derived from 5-chloroisatin and 2-thiophenecarboxaldehyde"
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Journal of Molecular Structure
,Volume 1246
,Page 131204
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2021
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MisbahAsif,Hasnain Sajid,Khurshid Ayub,Adnan Ali Khan,Rashid Ahmad,Muhammad Ans,T. Mahmood
"Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach"
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Journal of Molecular Graphics and Modelling
,Volume 111
,Page 108078
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2021
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Rehana Bano,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,Muhammad Arshad,Ahsan Sharif,Shagufta Perveen,SobiaTabassum,Jucai Yang
"23. Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses"
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Journal of Physics and Chemistry of Solids
,Volume 160
,Page 110361
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2021
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Sunaina Wajid ,T. Mahmood,Khurshid Ayub,Naveen Kosar, Faizan Ullah, Mazhar Amjad Gilani,Shabbir Muhammad
"Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials"
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, ACS Omega
,Volume 6
,Page 29852–29861
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2021
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Gulraiz Ahmad ,Nasir Rasool ,Muhammad Usman Qamar ,Mohammed Mujahid Alam ,Naveen Kosar ,T. Mahmood,Muhammad Imran
"Facile synthesis of 4-aryl-N-(5-methyl-1H-pyrazol3-yl)benzamides via Suzuki Miyaura reaction: Antibacterial activity against clinically isolated NDM-1-positive bacteria and their Docking Studies"
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Arabian Journal of Chemistry
,Volume 14
,Page 103270
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2021
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Muhammad Arshada,T. Mahmood,Kainat Ahmed,Maryam Bashir,Naveen Kosar,Maleeha Kanwal, Maqsood Ahmed,Hidayat Ullah Khan,Shahnaz Khan,Abdul Rauf ,Amir Waseem
"Synthesis, structural properties and potent bioactivities supported by molecular docking and DFT studies of new hydrazones derived from 5-chloroisatin and 2-thiophenecarboxaldehyde"
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Journal of Molecular Structure
,
2021
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Rehana Bano,Khurshid Ayub,T. Mahmood, Maria Asghar, Javed Iqbal, Sobia Tabassum, Rozalina Zakaria,Mazhar Amjad Gilani
"A Theoretical Perspective on Strategies for the Fabrication of High Performance Nonlinear Optical Materials"
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Frontiers in Materials
,Volume 8
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2021
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Palwasha Khan,Khurshid Ayub,T. Mahmood,Muhammad Jamshaid, Sobia Tabassum,Shagufta Perveen, Jucai Yang, Mazhar Amjad Gilani
"Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitors "
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Journal of Molecular Liquids
,Volume 344
,Page 117828
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2021
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2020
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Journal
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Naveen Kosar,T. Mahmood,Khurshid Ayub,Saman Gul,Ali Bahader,Mazhar Amjad Gilani,Muhammad Arshad
"Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages"
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Materials Chemistry and Physics
,Volume 242
,Page 122507
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2020
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Syeda Shamila Hamdani,T. Mahmood,Bilal Ahmad Khan,Khurshid Ayub,Muhammad Naeem Ahmed,Shahid Hameed,Kulsoom Akhter
"Synthesis, crystal structures, computational studies and α-amylase inhibition of three novel 1,3,4-oxadiazole derivatives"
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Journal of Molecular Structure
,Volume 1200
,Page 127085
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2020
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Usman Nazeer,Nasir Rasool,Aqsa Mujahid, Asim Mansha,Muhammad Zubair,Naveen Kosar,T. Mahmood,Ali Raza Shah,Syed Adnan Ali Shah,Zainul Amiruddin Zakaria,Muhammad Nadeem Akhtar
"Selective Arylation of 2-Bromo-4-chlorophenyl-2-bromobutanoate via a Pd-Catalyzed Suzuki Cross-Coupling Reaction and Its Electronic and Non-Linear Optical (NLO) Properties via DFT Studies"
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Molecules
,Volume 25
,Issue 15
,Page 3521
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2020
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Sidra Khan,T. Mahmood,Khurshid Ayub,Muhammad Yar,Naveen Kosar,Muhammad Arshad,Muhammad Nauman Zahid
"First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface"
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Computational and Theoretical Chemistry
,Volume 1191
,Page 113043
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2020
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Sidra Khan,T. Mahmood,Khurshid Ayub,Hasnain Sajid
"Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis"
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Journal of Physical Organic Chemistry
,Volume 2021
,Issue 34
,Page e4181
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2020
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Faizan Ullah,Khurshid Ayub,T. Mahmood,Sundus Irshad,Saima Khan,Muhammad Ali Hashmi,Ralf Ludwig
"Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study"
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Journal of Physics and Chemistry of Solids
,Volume 151
,Page 109914
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2020
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2019
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Journal
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Saba TahirTanoli,Muhammad Ramzan,Abbas Hassan,Abdul Sadiq,Muhammad Saeed Jan,Farhan A. Khan,Farhat Ullah,Haseen Ahmad,Maria Bibi,T. Mahmood,U. Rashid
"Design, synthesis and bioevaluation of tricyclic fused ring system as dual binding site acetylcholinesterase inhibitors"
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Bioorganic Chemistry
,Volume 83
,Page 336-347
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2019
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Shahid Ali Khan,Achyut Adhikari,Khurshid Ayub,AliyaFarooq,Saima Mahar,Muhammad Nasimullah Qureshi,Abdur Rauf,Sher Bahadar Khan,Ralf Ludwig,T. Mahmood
"Isolation, characterization and DFT study of epoxy ring containing withanolides from Withania coagulans Dunal"
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Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy
,Volume 217
,Page 113-121
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2019
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Hira Israr,Nasir Rasool,Raid D. Thanoon,Muhammad Ali Hashmi,komal Rizwan,T. Mahmood,Muhammad Nadeem Akhtar
"Synthesis, Reactivities and Nonlinear Optical (NLO) Properties of Triphenyl acetamide Analogs"
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Symmetry
,Volume 11
,Issue 622
,Page 1-11
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2019
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Hasnain Sajid,T. Mahmood,Khurshid Ayub,Muhammad Arshad
"Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine),"
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Computational and Theoretical Chemistry
,Volume 1163
,Page 112511
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2019
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Gulraiz Ahmad,U. Rashid,Nasir Rasool,Khurshid Ayub,T. Mahmood,Komal Rizwan,Atif Ali Altaf,Mohd Zobir Hussein
"Role of pyridine nitrogen in palladium catalyzed imine hydrolysis; A case study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl)methanimine. "
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Molecules
,Volume 24
,Issue 2609
,Page 1-13
,
2019
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Arshad Farooq Butt,T. Mahmood,Moazzam Hussain Bhatti,Khurshid Ayub,Muhammad Naeem Ahmed,Muhammad Aziz Choudhary,Muhammad NawazTahir
"Synthesis, structural properties, DFT studies, antimicrobial activities and DNA binding interactions of two newly synthesized organotin(IV) carboxylates"
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Journal of Molecular Structure
,Volume 1191
,Page 291-300
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2019
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Saba Tahir,T. Mahmood,Faiqa Dastgir,Ihsan ul-Haq,Amir Waseem,U. Rashid
"Design, Synthesis and Anti-bacterial Studies of Piperazine Derivatives against Drug Resistant Bacteria."
,
European Journal of Medicinal Chemistry
,Volume 166
,Page 224-231
,
2019
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HAFIZ MANSOOR IKRAM, NASIR RASOOL,MUHAMMAD ALI HASHMI, MUHAMMAD ARFAN ANJUM,KULSOOM GHULAM ALI,MUHAMMAD ZUBAIR,GULRAIZ AHMAD,T. Mahmood
"Density functional theory supported studies of structural and electronic properties of substituted-phenol derivatives synthesized by efficient O- or C-arylation via Chan-Lam or Suzuki cross-coupling reactions"
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Turkish Journal of Chemistry
,Volume 43
,Page 1306-1321
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2019
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Taj Rehman,Muhammad Aurang Zeb,Khurshid Ayub,T. Mahmood,De-BingPu,Wajiha Liaqat,Wei-LieXiao,Muhammad Sajid,Riaz Hussain
"Density functional theory, molecular docking and bioassay studies on (S)-2-hydroxy-N- (2S,3S,4R,E)-1,3,4 trihydroxyicos-16-en-2-yl)tricosanamide"
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Heliyon
,Volume 5
,Issue 8
,Page e02038
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2019
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Conference
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2018
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Journal
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Muhammad Naeem Ahmed,Beenish Sadiq,Najim A.Al-Masoudi,Khawaja Ansar Yasin,Shahid Hameed,T. Mahmood,Khurshid Ayub,Muhammad Nawaz Tahir
"Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes"
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Journal of Molecular Structure
,Volume 1155
,Page 403-413
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2018
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Saghir Abbas,Hafiza Huma Nasir,S.Zaib,Saqib Ali,T. Mahmood,Khurshid Ayub,Muhammad Nawaz Tahir,Dr. Jamshed Iqbal
"Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations"
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Journal of Molecular Structure
,Volume 1156
,Page 193-200
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2018
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Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Sadiq-ur-Rehman, Rashid Mehmood,U. Rashid,T. Mahmood,Khurshid Ayub,Muhammad Nawaz Tahir ,Abdul Majeed Khan
"Synthesis, Characterization, Anti-leishmanial Activity and in silico Studies of 5-(4-methoxyphenyl)-2-(undecylthio)-1,3,4-oxadiazole"
,
Journal of the Chemical Society of Pakistan
,Volume 40
,Page 4
,
2018
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-
Shakeel Ahmad Khan,Sammia Shahid,Sadia Kanwal,Komal Rizwan,T. Mahmood,Khurshid Ayub
"Synthesis of novel metal complexes of 2-((phenyl (2-(4-sulfophenyl) hydrazono) methyl) diazenyl) benzoic acid formazan dyes: Characterization, antimicrobial and optical properties studies on leather"
,
Journal of Molecular Structure
,Volume 1175
,Page 73-89
,
2018
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-
Komal Rizwan,Nasir Rasool,Ravya Rehman,T. Mahmood,Khurshid Ayub, Tahir Rasheed, Gulraiz Ahmad,Ayesha Malik,Shakeel Ahmad Khan,Muhammad Nadeem Akhtar,Noorjahan Banu Alitheen,Muhammad Nazirul Mubin Aziz
"Facile Synthesis of N- (4-bromophenyl)-1-(3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies"
,
Chemistry Central Journal
,Volume 12
,Issue 1
,Page 84
,
2018
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-
Murtazaq Madni,Muhamad Naeem Ahmed,Shahid Hameed,Syed Wadood Ali Shah,U. Rashid,Khurshid Ayub,Muhammad Nawaz Tahir ,T. Mahmood
"Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei"
,
Journal of Molecular Structure
,Volume 1168
,Page 175-186
,
2018
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-
Komal Rizwan, Muhammad Zubair, Nasir Rasool,T. Mahmood,Khurshid Ayub,Noorjahan Banu Alitheen,Muhammad Nadeem Akhtar,, Faiz-ul-Hassan Nasim, Snober Mona Bukhary, Viqar Uddin Ahmad, Mubeen Rani, Muhammad Nazirul Mubin Aziz
"Palladium (0) Catalyzed Suzuki Cross-Coupling reaction of 2,5-dibromo-3- methylthiophene: Selectivity, Characterization, DFT Studies and their Biological Evaluations "
,
Chemistry Central Journal
,Volume 12
,Page 49
,
2018
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-
komal rizwan,sarosh iqbal,nasir rasool,muhammad N. Akhtar, Muhammad T. Ansari,hira farooq,hira israr,tahir rasheed,Seema Zareen,T. Mahmood,Khurshid Ayub
"Selective arylation of phenol proteted propygyl bromide via pd-catalysed Suzuki coupling reaction: synthesis, mechanistic studies by DFT calculations and Their Pharmacological Aspects"
,
Acta Poloniae Pharmaceutica - Drug Research
,Volume 75
,Page 911-919
,
2018
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|
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-
Shahid Ali Khan,Saima Maher,Nadra Naheed,Maria,T. Mahmood,Khurshid Ayub,Aliya Farooq,Sher Bahadar Khan,Zarbad Shah
"Isolation, spectroscopic and density functional theory of two withanolide glycosides"
,
Journal of Molecular Structure
,Volume 1177
,Page 449-456
,
2018
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|
|
|
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Nasir Mahmood,Nasir Rasool,Hafiz Mansoor Ikram,Muhammad Ali Hashmi,T. Mahmood,Muhammad Zubair,Gulraiz Ahmad , Komal Rizwan, Tahir Rashid, Umer Rashid
"Synthesis of 3,4-Biaryl-2,5-Dichlorothiophene through Suzuki Cross-Coupling and Theoretical Exploration of Their Potential Applications as Nonlinear Optical Materials"
,
Symmetry
,Volume 10
,Issue 766
,Page 1-11
,
2018
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Conference
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2017
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|
Journal
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-
Muhammad Arshad,Mehwish Jadoon,Z. Iqbal,Mehwish Fatima,Muhammad Ali,Khurshid Ayub,Ashfaq Mahmood Qureshi,Muhammad Ashraf,Muhammad Nadeem Arshad,Abdullah M. Asiri,Amir Waseem,T. Mahmood
"Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides"
,
Journal of Molecular Structure
,Volume 1133
,Page 80-89
,
2017
|
-
Muhammad Naeem Ahmed,Khawaja AnsarYasin,Shahid Hameed,Khurshid Ayub,Ihsan-ulHaq,M. NawazTahir,T. Mahmood
"Synthesis, structural studies and biological activities of three new 2-(pentadecylthio)-5-aryl-1,3,4-oxadiazoles"
,
Journal of Molecular Structure
,Volume 1129
,Page 50-59
,
2017
|
-
Gulraiz Ahmad,T. Mahmood,Khurshid Ayub,Nasir Rasool,Hafiz Mansor Ikram,Samreen Gul Khan,Muhammad Zubair,Eman Al-Zehrani,Usman Ali Rana,Muhammad Nadeem Akhtar,Noorjahan Banu Alitheen
"Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities."
,
Molecules
,Volume 22
,Issue 2
,Page 190
,
2017
|
-
Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Raja Ansar Hussain Khan,T. Mahmood,Khurshid Ayub,Dilshad Malik,Muhammad Hafeez,Abdul Majeed Khan,M. Nawaz Tahir
"Synthesis, Crystal structure, Spectral analysis, DFT studies and antimirobial activity of ethyl 6-(4-(ethoxycarbonyl)1-H-1,2,3 triazol-1-yl pyridine-3-carboxylate "
,
Journal of Pakistan Chemical Society
,Volume 39
,Issue 4
,Page 640-649
,
2017
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|
|
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Muhammad Nadeem Arshad,Naveen Kosar, Abdullah M. Asiri,Khurshid Ayub,Islam Ullah Khan,T. Mahmood
" Synthesis and Structural Properties of N-(2-bromo-4-nitrophenyl)-3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide: A Comparative Experimental and Quantum Chemical Study"
,
Journal of Chemical Society of Pakistan
,Volume 39
,Issue 5
,Page 727-736
,
2017
|
-
SairaSherzaman,Sadiq-ur-Rehman,Muhammad Naeem Ahmed,Bilal Ahmed Khan,T. Mahmood,Khurshid Ayub,Muhammad NawazTahir
"Thiobiuret based Ni(II) and Co(III) complexes: Synthesis, molecular structures and DFT studies"
,
Journal of Molecular Structure
,Volume 1148
,Page 388-396
,
2017
|
|
|
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Urooj Gul,Mazhar Amjad Gilani, Sobia Tabassum,T. Mahmood,Abdulrahman I. Alharthi,Mshari A. Alotaibi,Mohammed Geesi, Rizwan Sheikh,Khurshid Ayub
"Copper Doped Al12N12 Nano-cages: Potential Candidates for Nonlinear Optical Materials"
,
Applied Physics A
,Volume 124
,Issue 14
,Page 1-9
,
2017
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|
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2016
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Journal
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-
Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Khurshid Ayub,T. Mahmood,M. Nawaz Tahir,Bilal Ahmad Khan,Muhammad Hafeez,Madiha Ahmed,Ihsanul-Haq
"Click one pot synthesis, spectral analyses, crystal structures, DFT studies and brine shrimp cytotoxicity assay of two newly synthesized 1,4,5-trisubstituted 1,2,3-triazoles"
,
Journal of Molecular Structure
,Volume 1106
,Page 430–439
,
2016
|
-
Abdul Hameed,Syeda Tazeen Zehra,Saba Abbas,Riffat UnNisa,T. Mahmood,Khurshid Ayub,Mariya-al-Rashida,Jürgen Bajorath,Khalid Mohammed Khan,Jamshed Iqbal
"One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies"
,
Bioorganic Chemistry
,Volume 65
,Page 38-47
,
2016
|
|
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Riffat Un Nisa,Zanib Sugheer,Muhammad Ali Hashmi,Muhammad Sharif,Mazhar Amjad Gilani,T. Mahmood,Ralf Ludwig,Javed Iqbal ,Khurshid Ayub
"Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines"
,
Polyhedron
,Volume 12
,Page 34-42
,
2016
|
-
Fatimah Ali Al-Zahrani,Muhammad Nadeem Arshad,Abdullah M. Asiri,T. Mahmood,Mazhar Amjad Gilani,Rida M. El shishtawy
"Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight"
,
Chemistry Central Journal
,Volume 10
,Issue 13
,Page 1-15
,
2016
|
-
U. Rashid,Fazal Rahim,Muhammad Taha,Muhammad Arshad,Hayat Ullah,T. Mahmood,Muhammad Ali
"Synthesis of 2-acylated and sulfonated 4-hydroxycoumarins: In vitro urease inhibition and molecular docking studies"
,
Bioorganic Chemistry
,Volume 66
,Page 111-116
,
2016
|
-
Nasir Rasool,Aqsa Kanwal,Tehmina Rasheed ,Quratulain Ain ,Khurshid Ayub,T. Mahmood,Muhammad Zubair ,Khalid Mohammed Khan ,Muhammad Nadeem Arshad,Abdullah M. Asiri ,Muhammad Zia-Ul-Haq ,Hawa Z. E. Jaafar
"One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities"
,
International Journal of Molecular Sciences
,Volume 17
,Page 912
,
2016
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2015
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Journal
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Muhammad Nadeem Arshad,T. Mahmood,Ather Faroque Khan,MUHAMMAD Zia-Ur-Rehman,ABDULLAH M. Asiri,ISLAM Ullah Khan,RIFFAT-Un-Nisa,Khurshid Ayub,AZAM Mukhtar,MUHAMMAD Tariq Saeed
"Synthesis, Crystald Strucutre and Spectroscopic Properties of 1,2-Benzothiazine Derivatives: An Experimental and DFT Study."
,
Chinese J. Struct. Chem
,Volume 34
,Page 15-25
,
2015
|
-
Muhammad Nadeem Arshad,Abdullah M.Asiri,Khalid A.Alamry,T. Mahmood,Mazhar Amjad Gilani,Khurshid Ayub,Abdulhadi Salih Birinji
"Synthesis, Crystal Structure, Spectroscopic and Density Functional Theory (DFT) Study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allyldiene]-N- Benzenesulfono hydrazine."
,
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
,Volume 142
,Page 364-374
,
2015
|
-
Taj Ur Rahman,Mohammad Arfan,T. Mahmood,Wajiha Liaqat,Mazhar Amjad Gilani,Ghias Uddin,Ralf Ludwig,Khair Zaman,M. Iqbal Choudhary,Khanzadi Fatima Khattak,Khurshid Ayub
"Isolation, Spectroscopic and Density Functional Theory Studies of 7-(4-methoxyphenyl)-9H-Furo[2,3-F]chromen-9-one: A new Flavonoid from the Bark of Millettia Ovalifolia."
,
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
,Volume 146
,Page 24-32
,
2015
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Taj Ur Rahman,Ghias Uddin,Riffat Un Nisa,Ralf Ludwig,Wajiah Liaqat,T. Mahmood,Ghulam Mohammad,M. Iqbal Choudhary,Khurshid Ayub
"Spectroscopic and Density Functional Theory Studies of 7-hydoxy-3'-nethoxyisoflavone: A New Isoflavone from the Seeds of Indigofera herantha (wall)."
,
Spectrochimica Acta Part A: Molecular and Biomolecular spectroscopy
,Volume 148
,Page 375-381
,
2015
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Riffat Un Nisa,Maria, Fatima Wasim,T. Mahmood,Ralf Ludwig,Khurshid Ayub
"Mechanistic insight of TiCl4 catalyzed formal [3 + 3] cyclization of 1,3-bis(silyl enol ethers) with 1,3-dielectrophiles"
,
RSC Advances
,Volume 5
,Page 94304-94314
,
2015
|
-
Mnaza Noreen,Nasir Rasool,Yasmeen Gull ,Vincenzo De Feo,Muhammad Zubair,T. Mahmood,Khurshid Ayub,Faiz-ul-Hassan Nasim ,Asma Yaqoob ,Muhammad Zia-Ul-Haq
" Synthesis, Density Functional Theory (DFT), urease inhibition and antimicrobial activities of 5-aryl thiophenes bearing sulphonylacetamide moiety"
,
Molecules
,Volume 20
,Issue 11
,Page 19914-19928
,
2015
|
-
MUHAMMAD Naeem Ahmed,KHAWAJA Ansar Yasin,T. Mahmood,FATIMA Wasim,MUHAMMAD Haleem Khan,M. NAWAZ Tahir,SAFEENA Zafar,SHAISTA Anjum
"Synthesis and Structural Investigations of New 4-Hexyl-1-(4-nitrophenyl)-1-H-1,2,3-triazole:An Experimental and Theoretical Insight"
,
Chinese Journal of Structural Chemistry
,Volume 34
,Issue 12
,Page 1830-1840
,
2015
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2014
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Journal
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-
Ayesha Babar,Huma Khalid,Khurshid Ayub,Sarah Saleem,Amir Waseem,T. Mahmood,Munawar Ali Munawar,Ghulam Abbas,Ather Farooq Khan
"Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles"
,
J Mol Struct
,Volume 1072
,Page 221-227
,
2014
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-
Sarah Saleem,Ahmad Nauman Shah Saqib,Adnan Mujahid,M.Hanif,Ghulam Mustafa,T. Mahmood,Amir Waseem,A.R. Khan
"Extraction of Pb (II) from Water Samples by Ionic Liquid Modified Silica Sorbents"
,
Desalination and Water Treatment
,Volume 2014
,Page 1-10
,
2014
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|
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2012
|
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Journal
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-
I. U. Khan,M. Zia-ur-Rehman,T. Mahmood, M. Ashfaq,S. Ahmad
"1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1H-2λ6,1- benzothiazine-2,2-dione."
,
Acta Crystallographica Section E
,Volume 68
,Page o2100
,
2012
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Associations/Memberships
- Member, Chemical Society of Pakistan
Awards/ Appreciations
- Awarded Postdoctoral Fellowship 2009-2010 by France (CNRS) in the France for Postdoctoral Studies
- Awarded Split Ph. D Scholarship for Two years (May 2005-Sep. 2007) by Higher Education Commission, Islamabad, Pakistan for Ph. D studies in UK
- Awarded Government MERIT SCHOLARSHIP by the government of Punjab for M. Sc. (Chemistry) in Institute of Chemistry, University of the Punjab, Pakistan
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