Raghavendra Meena

PhD Computational Chemistry

Wageningen University & Research, Netherlands

MSc Computational Materials Science

Sorbonne Université, France

BS-MS Chemistry & Physics

IISER Pune, India

Postdoctoral Researcher

Wageningen University & Research

• Identified strategies to improve CO₂ hydrogenation over Ce₆O₁₂/Cu-based catalysts
• Used machine-learned potentials (MLPs) in designing catalysts for CO₂ hydrogenation to methanol
• Created an NLP/LLM-based workflow to automate the slab generation from bulk

Doctoral Researcher

Wageningen University & Research

• Applied multiscale modeling methodology (DFT, microkinetic modeling, AIMD) to optimize catalytic activity of transition metal carbides (TMCs) for biomass conversion under operando conditions
• Identified interpretable descriptors of catalytic activity in TMCs using machine learning
• Fine-tuned MACE and fairchem MLPs for accelerating AIMD simulations of Mo₂C-based catalysts
• Collaborated on experimental projects: mechano-catalytic plastic degradation, RWGS catalysis over a single Cu atom, methane coupling using porous materials (ZSM-5/MFI), electrochemical bromination of methyl levulinate

Master's Thesis Intern

Sorbonne Université, France

• Established state-of-the-art QMC methodology to quantify magnetic properties of carbon-based materials. Further showed that these results could be reproduced using a low-level DFT+U calculations
• Demonstrated the narrowest zigzag graphene nanoribbons (zGNRs) as correlated quasi-1D systems with AFM spin ordering (possibly at room temperature). Useful for spintronic device applications
• Quantified bandgaps and magnetic properties of zGNRs via DFT methods (GGA, mGGA, hybrids)

Research Intern

Indian Institute of Science, India

• Demonstrated isonitrile coupling mediated by allenic diborenes as an alternative to transition metals (DFT)

Dutch Research Council HPC grants (12.5mil CPU/50k GPU hrs) - equiv. 200k Euros

Erasmus+ Fellowship (M2), France - 10k Euros

Innovation in Science Pursuit for Inspired Research (INSPIRE) Scholarship, India - 400k INRs

National Talent Search Examination (NTSE) Scholarship, India - 30k INRs