Dr. Farha Arshi
Synthetic, Computational & AI-Driven Chemist
Quick Facts
Who I Am
I am an inorganic and medicinal chemist at the University of Lucknow, specialising in the design, synthesis, and biological evaluation of ruthenium-based anticancer and antimycobacterial agents. My research sits at the intersection of wet-lab organometallic chemistry and computational drug discovery.
Every complex I synthesise undergoes a parallel computational study: DFT geometry optimisation and HOMO–LUMO analysis reveal the electronic landscape, MEP maps highlight reactive sites, and molecular docking estimates binding affinity inside target proteins. Lab results then validate — or challenge — the predictions.
Beyond the bench, I am developing expertise in Python-based computational chemistry, including RDKit and AI-driven molecular design, with the long-term goal of combining machine learning and density functional theory to accelerate the discovery of advanced materials for sustainable technologies.
10
Ru Complexes
5
Publications
26
Citations
4
H-Index
3
Conferences
5+
Years Research
Academic Profiles
How I Aim to Advance Discovery
Four principles that guide the integration of computation, AI, and experiment in my research.
Predictive Materials Discovery
Integrating DFT, cheminformatics, and artificial intelligence to identify high-potential functional materials before laboratory synthesis.
Computation-Informed Synthesis
Using computational insights to guide synthesis, characterisation, and iterative optimisation of advanced materials.
Structure–Property Intelligence
Connecting electronic structure, molecular descriptors, and experimental data to build predictive models for materials performance.
Sustainable Materials Innovation
Developing computational strategies that accelerate the discovery of functional materials for energy, environmental sustainability, and critical resource recovery.
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.
Seeking a Postdoctoral Position
Seeking a postdoctoral position in computational chemistry and advanced materials, where I aim to integrate synthetic chemistry, density functional theory, cheminformatics, and artificial intelligence to develop predictive computational–experimental workflows for the accelerated discovery of next-generation functional materials.