Experience & Education
Five-plus years of doctoral research in inorganic synthesis and computational chemistry, underpinned by formal training in CADD at India's premier computational chemistry research institute.
Work Experience
Doctoral Researcher — Inorganic & AI Assisted Materials
University of Lucknow, India
- Built a structurally diverse library of ten Ru(III) and half-sandwich Ru–arene Schiff-base complexes as anticancer and antimycobacterial candidates.
- Executed multistep organometallic synthesis; confirmed structures by ¹H/¹³C NMR, FT-IR, UV-Vis, X-ray diffraction, and CHNS analysis.
- Applied DFT, HOMO–LUMO, and MEP analysis alongside AutoDock molecular docking to establish predictive structure–activity relationships.
- Coordinated anticancer, antimycobacterial, and antioxidant evaluation with partner laboratories.
- Mentored junior researchers in synthesis, spectroscopic characterisation, and computational workflows.
Trainee — Computational Approaches to Drug Design (CADD)
CSIR – Central Drug Research Institute (CDRI), Lucknow
- Completed an intensive 8-week certificate programme in molecular modelling, virtual screening, and molecular docking.
- Gained hands-on exposure to bioinformatics tools applied to pharmaceutical drug discovery.
Education
Ph.D., Chemistry
University of Lucknow
NAAC A++ · Thesis: Synthesis, Characterization and Biological Evaluation of Ruthenium Complexes with Different Amines · Supervisor: Dr. Ashok Kumar Singh
M.Sc., Chemistry
University of Lucknow
B.Sc., Zoology, Botany & Chemistry
University of Lucknow
Certificate — CADD
CSIR – Central Drug Research Institute
8-week intensive programme in molecular modelling, virtual screening, and molecular docking.
Skills & Tools
Density Functional Theory (Gaussian) • Quantum Chemical Modelling • Electronic Structure Analysis • Molecular Modelling • Molecular Docking (AutoDock) • Discovery Studio • RDKit • Python • Cheminformatics • SMILES Processing • Organometallic Synthesis • Coordination Chemistry • Schiff-Base Ligand Design • Ruthenium Coordination Complexes • ¹H NMR • ¹³C NMR • FT-IR Spectroscopy • UV–Visible Spectroscopy • Single-Crystal X-ray Diffraction • CHNS Elemental Analysis • ADME Prediction • QSAR • Structure–Activity Relationship (SAR) • Scientific Writing • Peer-Reviewed Publishing • Research Mentoring
Conferences & Presentations
Synthesis, Characterization, Molecular Docking and Biological Evaluation of Ruthenium Complexes
30th ISCB International Conference (ISCB-2025) · International Society for Chemical and Biological Sciences
Synthesis, Spectral Studies and Molecular Docking of Thiosemicarbazide Ligands and Ruthenium Complexes
National Seminar on Advancement and Strategies for Sustainable Development & Environmental Protection · Lucknow
Synthesis, Characterization, Molecular Docking and Biological Evaluation of Ruthenium Complexes
Aryabhat Institute of Academics and Research & Goel Institute of Higher Studies (Affiliated to University of Lucknow)
HPTLC: Technique and Applications
Anchrom Enterprises (I) Pvt. Ltd. & Smriti College of Pharmaceutical Education
Postdoctoral Interests
Seeking a postdoctoral position in AI-driven Computational Materials Science, combining Density Functional Theory, machine learning, virtual screening, and experimental validation to accelerate the discovery, design, and optimisation of advanced functional materials.
Get in Touch →AI-Driven Materials Discovery
Computational Modelling and Artificial Intelligence
Density Functional Theory (DFT)
Machine Learning for Materials Science
Carbon Nanomaterials and Functional Nanocomposites
Virtual Screening for Advanced Materials
Graph Neural Networks for Materials Design
High-Performance Scientific Computing
Data-Driven Materials Optimisation
Digital Materials Discovery