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Dr. Sabir Ali Siddique

  • Dr. Sabir Ali Siddique

  • Lecturer
    PHD (Chemistry)
  • sabirali2014@gmail.com
  • +92 333 1660883

Profile Summary

Dr. Sabir Ali Siddique is a university lecturer and researcher at the Islamia University of Bahawalpur with a focus on computational and experimental chemistry. His expertise spans Density Functional Theory (DFT), Molecular Dynamics (MD) simulations, and machine learning applications in material science. Dr. Siddique's research addresses critical challenges in renewable energy, hydrogen storage, toxic gas sensing, and electrocatalysis, aiming to advance sustainable technologies. With over eight years of experience, he has published extensively in high-impact journals, supervised interdisciplinary research projects, and collaborated with leading international institutions.

His work integrates advanced computational techniques with experimental validation, optimizing materials for applications in solar cells, green hydrogen production, and catalytic processes. Dr. Siddique is committed to mentoring the next generation of scientists and fostering innovation in sustainable chemistry.

Qualifications

DegreeBoard/UniversityYear of Passing
PHD (Chemistry)University of the Punjab, Lahore2024-12-03
M.Phil (Chemistry)University of the Punjab, Lahore2018-07-31

Experience

LecturerThe Islamia University of Bahawalpur, PakistanSeptember, 2022 - Present
Research AssociateLahore University of Management Sciences (LUMS)1 Years 3 Months 28 Days

Publications

Crystal engineering of Cu(II) coordination polymer: optical properties and theoretical studies
Synthesis, crystallographic analysis, and nonlinear optical properties of a novel thiosemicarbazone derivative: A DFT study
DFT Study, Molecular Docking, and Dynamics Simulation of Hydrazone-Based Compound
Design, Synthesis, Structural Characterization, and Computational Evaluation of a Novel Isoquinoline Derivative as a Promising Anticancer Agent
Role of Near-IR Sensitive Asymmetric A–DA?D–?–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight
Quantum chemical investigation for enhanced electrochemical sensing of toxic gases by hexaazaphenH2
Solid Phase Synthesis, DFT Calculations, Molecular Docking, and Biological Studies of Symmetrical N2,N4,N6-Trisubstituted-1,3,5-triazines
DFT calculations, and in silico medicinal potential of hydrazono- and aminomethylene substituted pyrazolidine-3,5-diones as potential anticancer scaffolds
New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease MPro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies
Design, synthesis, in-vitro biological screening, and in-silico studies of 2-thioxodihydropyrimidinone based new aminomethylene scaffolds
X-ray crystallography, computational investigation on quinoxaline derivatives as potent against adenosine receptor A2AAR
Discovery of pyrrole-triphenylamine based novel organic sensitizers for dye-sensitized solar cells: A first principal study, (includes excited-state property analysis via TD-DFT)
Synthesis and characterization of novel quinaldic acid based Ni, Fe, and Cr Complexes: A computational and experimental study
Synthesis, photophysical, voltammetric, and DFT studies of 4-aminochalones, (includes excited-state property analysis via TD-DFT)
Synthesis, virtual screening, and computational approach of 6-(4-metoxyphenyl)-4-phenyl-1,2-dihydropyrimidin-2-one as a potential target for thioredoxin glutathione reductase (TGR)
Insight on the structural, electronic, and optical properties of Zn, Ga-doped/dual-doped graphitic carbon nitride for visible-light applications, (includes excited-state property analysis via TD-DFT)
Role of Aromatic Heterocyclic Core-Based Materials as Donors for Organic and as Hole-Transporting Materials for Perovskites Solar cells
Modeling of Conjugated Core-Based Non-Fullerene Acceptor Materials for Organic Photovoltaic Applications
Discovery of versatile bat-shaped acceptor materials for high-performance organic solar cells a DFT approach, (includes excited-state property analysis via TD-DFT)
One-pot synthesis, X-ray crystal structure, and identification of potential molecules against COVID-19 main protease through structure-guided modeling and simulation approach
Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study, (includes excited-state property analysis via TD-DFT)
An optoelectronic study to design better benzodithiophene (BDT) donor unit based non-fullerene organic solar cells (OSCs): the DFT approaches
DFT outcome for comparative analysis of Be12O12, Mg12O12, and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2, and SO3 gases
Sensing of SO3, SO2, H2S, NO2, and N2O toxic gases through aza-macrocycle via DFT calculations
End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells
Deciphering the role of end-capped acceptor units for amplifying the photovoltaic properties of donor materials for high-performance organic solar cell applications
Study of biogenically fabricated transition metal oxides nanoparticles on oral cavity infectious microbial strains
Green Synthesis and Biomedical Applications of ZnO Nanoparticles: Role of PEGylated-ZnO Nanoparticles as Doxorubicin Drug Carrier against MDA-MB-231(TNBC) Cells Line
Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells
Designing Triphenylamine?Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells
Quantum Chemical Insights into Metal-Ion Enhanced NLO Response of a Fluorescent Probe for Advanced Sensing Application
Synthesis, X-ray Structure Investigation, Hirshfeld Surface Analysis and Theoretical Calculations of Metal Complexes on the Base of 2-Aminobenzoxazole
Synthesis, investigation of the crystal structure, DFT and in silico medicinal potential of nicotinonitrile substituted quinazolindione as potential anticancer scaffold

Projects

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