Raghavendra Meena

raghavendra.meena@wur.nl LinkedIn Scholar ORCID
Computational materials scientist with expertise in DFT, AIMD, microkinetic modeling, and machine learning for sustainable catalysis and materials design. Experienced in multiscale modeling, descriptor identification, and ML force fields. Passionate about open science, collaboration, and knowledge sharing.

Education

PhD Computational Chemistry 2020–2024
Wageningen University & Research, NL
MSc (M2) Computational Materials Science 2019–2020
Sorbonne Université, FR
BS-MS Chemistry & Physics 2015–2020
IISER Pune, IN

Research Experience

Doctoral Researcher Oct 2020 – Sep 2024
Wageningen University & Research, NL
  • Developed multiscale modeling workflows for the catalytic activity of transition metal (oxy)carbides in biomass conversion (DFT, MKM, AIMD).
  • Identified activity descriptors using interpretable ML (SISSO); accelerated AIMD via ML potentials (MACE, fair-chem).
  • Elucidated reaction mechanisms and active sites in surface-activated mechanocatalysis and non-oxidative methane coupling.
  • Contributed to experimental–theoretical collaborations on plastic waste upcycling and selective catalysis.
Master's Thesis Intern May 2019 – May 2020
Sorbonne Université, FR
  • Studied magnetic properties of carbon-based materials with DFT+U and quantum Monte Carlo (QMC).
  • Showed zigzag graphene nanoribbons (zGNRs) are correlated low-dimensional materials with AFM π electrons.
Research Intern Aug 2018 – May 2019
IISER Pune, IN
  • Explored bandgaps and magnetism in zGNRs as a function of width using DFT.
Research Intern May 2018 – Jul 2018
Indian Institute of Science, IN
  • Demonstrated isonitrile coupling mediated by allenic diborenes as an alternative to transition metals (DFT).

Selected Publications

  • Meena, R., Draijer, K. M., van Dam, B., Zuilhof, H., Bitter, J. H., Li, G. (2025). Rationalizing Catalytic Performances of Mo/W‐(Oxy)Carbides for Hydrodeoxygenation. ChemCatChem. DOI
  • Meena, R., Draijer, K. M., van Dam, B., Zuilhof, H., Bitter, J. H., Li, G. (2025). Front Cover: Rationalizing Catalytic Performances... ChemCatChem. DOI
  • Hergesell, A. H., Popp, S., Meena, R., et al. (2025). Homolytic fracture of inorganic crystalline materials... Chemical Science. DOI
  • Pirgach, D. A., Meena, R., et al. (2025). Medium-dependent regioselectivity... RSC Sustainability. DOI
  • Hergesell, A. H., Baarslag, R. J., Seitzinger, C. L., Meena, R., et al. (2024). Surface-Activated Mechano-Catalysis... JACS. DOI
  • Meena, R., Bitter, J. H., Zuilhof, H., Li, G. (2023). Toward the Rational Design... ACS Catalysis. DOI
  • Zhang, H., Bolshakov, A., Meena, R., et al. (2023). Revealing Active Sites in Methane Non-Oxidative Coupling... Angew. Chem. Int. Ed.. DOI
  • Meena, R., Li, G., Casula, M. (2022). Ground-state properties of the narrowest zigzag graphene nanoribbon... J. Chem. Phys.. DOI
  • Ghorai, S., Meena, R., et al. (2021). Comparison of RNC Coupling and CO Coupling... J. Phys. Chem. A. DOI
For full list: See Publications

Skills

  • DFT: VASP, Quantum ESPRESSO, ASE, GAUSSIAN
  • QMC: VMC, DMC, LRDMC
  • AIMD/Metadynamics: VASP, CP2K, PLUMED
  • Programming: Python (numpy, pandas, scikit-learn, pymatgen), bash, MATLAB, LaTeX
  • Visualization: Blender, gnuplot, VMD, Materials Studio
  • Other: HPC, website dev, Git, Linux/MacOS/Windows
  • Personal: Communication, leadership, independent, multicultural team

Grants & Scholarships

  • Dutch Research Council Computational Grants (2020–2025)
  • Erasmus+ Fellowship, Sorbonne Université (2019–2020)
  • INSPIRE Scholarship, India (2015–2020)
  • NTSE Scholarship, India (2013–2015)

Teaching & Leadership

  • Supervised 6 thesis students (3 MSc major, 1 MSc minor, 2 BSc)
  • Teaching assistant for advanced computational chemistry courses

Conferences & Seminars

Oral Presentations:
  • Hess Group, TU Berlin, 2024
  • Max Planck Institute for Polymer Research, 2024
  • Guest lecture, Utrecht University, 2024
  • KNCV Theoretical Chemistry Seminar, 2023
  • NCCC Netherlands’ Catalysis and Chemistry Conference, 2023
  • CHAINS, Netherlands, 2022
Poster Presentations:
  • Food groups, TU Berlin, 2024
  • Physical Chemistry/Molecular Materials Sciences, TU Berlin, 2024
  • Humboldt University Berlin, 2024
  • PNCCC, Netherlands, 2024
  • IUPAC/CHAINS - World Forum, The Hague, 2023
  • EuropaCat, Prague, 2023
  • KNCV Theoretical Chemistry Seminar, 2023
  • ICTAC, Lyon, France, 2022
  • NCCC, Noordwijkerhout, Netherlands, 2022

Certifications

  • CECAM MolSim "Understanding Molecular Simulation", 2023
  • Han-sur-Lesse winter school for theoretical & computational chemistry, 2022
  • Paris International School on Advanced Computational Materials Science, 2021

Languages

  • English (Professional)
  • Hindi (Native)
  • Dutch (A2)
  • French (A1)

Hobbies

  • Soccer (Semi-Pro)
  • Chess (1590 Elo)
  • Photography
  • Trading (CFDs, stocks, crypto)