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Summary

Computational materials scientist with expertise in the application of DFT, AIMD, microkinetic modeling, and machine learning-based force fields for data-driven materials design & discovery.

Education

PhD Computational Chemistry 2020-2024
Wageningen University & Research, The Netherlands
MSc (M2) Computational Materials Science 2019-2020
Sorbonne Université, France
BS-MS Chemistry & Physics 2015-2020
IISER Pune, India

Research Experience

Doctoral Student Oct 2020 - Present
Wageningen University, NL
Supervisors: Dr. Guanna Li, Prof. Han Zuilhof, Prof. Harry Bitter
  • Developed a multiscale modelling methodology to rationalize and optimize the catalytic activity of transition metal carbides for biomass conversion using DFT, MKM, and AIMD.
  • Used a machine learning approach (SISSO) to identify interpretable descriptors of activity for transition metal carbides.
  • Trained ML potentials (MACE, fair-chem) on AIMD-and-metadynamics trajectories to accelerate AIMD simulations.
  • Provided insights into the active site in surface-activated mechanocatalysis over zirconia for plastic waste conversion.
  • Investigated non-oxidative methane coupling inside Fe[MFI] zeolite pore.
Master's Thesis May 2019 - May 2020
Sorbonne Université, FR
Supervisors: Prof. Michele Casula, Prof. Prasenjit Ghosh
  • Developed a methodology using DFT+U and QMC to study magnetic properties of carbon-based materials.
  • Demonstrated that the zigzag graphene nanoribbon (zGNRs) is a correlated quasi-one-dimensional system with localized π electrons exhibiting AFM ordering.
Research Intern Aug 2018 - May 2019
IISER Pune, IN
Supervisor: Prof. Prasenjit Ghosh
  • Evaluated the bandgaps and magnetic properties of zGNRs as a function of width using various DFT approaches.
Research Intern May 2018 - Jul 2018
Indian Institute of Science, IN
Supervisors: Prof. Eluvathingal D. Jemmis, Dr. Sagar Ghorai
  • Demonstrated via DFT that isonitrile coupling can be mediated by allenic diborenes as an alternative to transition metal catalysts.

Publications

First-Author Publications

  1. Meena, R., et al. (2025). Rationalizing Catalytic Performances of Mo/W-(Oxy)Carbides for Hydrodeoxygenation. (Manuscript submitted to Chem. Cat. Chem.). Preprint: 10.26434/chemrxiv-2024-jr8cp
  2. Meena, R., et al. (2023). Toward the Rational Design of More Efficient Mo2C Catalysts for Hydrodeoxygenation: Mechanism and Descriptor Identification. ACS Catalysis, 13, 13446–13455.
  3. Meena, R., et al. (2022). Ground-State Properties of the Narrowest Zigzag Graphene Nanoribbon from Quantum Monte Carlo. J. Chem. Phys., 156, 084112. (Publication from Master's thesis.)

Significant Contribution

  1. Saju, S., Rajendran, S., Meena, R., et al. (2025). Mesoporous Al10-xCuxOy with Enhanced Activity and Stability for RWGS Reaction. (Manuscript submitted to Applied Catalysis B.)
  2. Hergesell, A., Baarslag, R., Seitzinger, C., Meena, R., et al. (2024). Surface-Activated Mechano-Catalysis for Ambient Conversion of Plastic Waste. J. Am. Chem. Soc., 146, 38, 26139–26147.
  3. Zhang, H., Meena, R., et al. (2023). Revealing Active Sites in Methane Non-Oxidative Coupling over Iron-Containing Zeolite. Angew. Chem. Int. Ed., e202306196.
  4. Ghorai, S., Meena, R., et al. (2021). Comparison of RNC Coupling and CO Coupling Mediated by Cr–Cr Quintuple Bond and B–B Multiple Bonds: Main Group Metallomimetics. J. Phys. Chem. A, 125(33).

Minor Contribution

  1. Pirgach, D., Meena, R., et al. (2025). Condition-Dependent Regioselectivity of Electrochemical Bromination of Methyl Levulinate. (Manuscript submitted to RSC Sustainability upon major revision.)

Skills

Grants & Scholarships

Dutch Research Council Computational Grants (12.5 mil CPU hours/50 k GPU hours)    2020-2025

Erasmus+ Fellowship to pursue an M2 at Sorbonne University (5.2% acceptance rate)    2019-2020

INSPIRE Scholarship (Awarded to 1,000 scholars across India through a competitive exam)    2015-2020

NTSE Scholarship (Awarded to 1,000 scholars across India through a two-stage selection process)    2013-2015

Teaching & Leadership

Conference & Seminar Contributions

Oral Presentations

Poster Presentations

Certifications

Languages

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

Hobbies

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