About

Research Interests

Advancing computational materials science and catalyst design, focusing on carbides, zeolites, CO₂ upgrading, and electrocatalysis. Integrating machine learning for efficient materials design & discovery.

Education

PhD Computational Chemistry

Wageningen University & Research, 2020-2024

MSc (M2) Materials Science

Sorbonne Université, 2019-2020

BS-MS Chemistry & Physics

IISER Pune, 2015-2020

Skills

DFT Packages: VASP, Quantum ESPRESSO, ASE, GAUSSIAN

QMC: VMC, DMC, LRDMC

AIMD/Metadynamics: VASP, CP2K, PLUMED

Visualization: Blender, VMD, Materials Studio

Programming: Python (numpy, pandas, scikit-learn, pymatgen, rdkit), bash scripting, MATLAB, LaTeX

Others: HPC, website development, Git, Linux/MacOS/Windows

Personal Skills: Effective communicator with strong leadership and management skills; adaptable, independent, and experienced in multicultural environments

Research Experience

Doctoral Student, Wageningen University, NL

Oct 2020-Dec 2024

Supervisors: Dr. Guanna Li, Prof. Han Zuilhof, Prof. Harry Bitter

Developed a multiscale modelling methodology for transition metal carbides in biomass conversion
Applied machine learning (SISSO) to identify activity descriptors for transition metal carbides
Trained ML potentials to accelerate AIMD simulations for transition metal carbides
Provided insights into mechanocatalysis over zirconia for plastic waste conversion
Investigated non-oxidative methane coupling inside Fe[MFI] zeolite pore

Master's Thesis, Sorbonne Université, FR

May 2019-May 2020

Supervisors: Prof. Michele Casula, Prof. Prasenjit Ghosh

Developed methodology to study magnetic properties of carbon-based materials using DFT+U and QMC
Characterized zigzag graphene nanoribbons as correlated quasi-one-dimensional systems

Research Intern, IISER Pune, IN

Aug 2018-May 2019

Supervisor: Prof. Prasenjit Ghosh

Evaluated bandgaps and magnetic properties of zGNRs using DFT

Research Intern, Indian Institute of Science, IN

May 2018-Jul 2018

Supervisors: Prof. Eluvathingal D. Jemmis, Dr. Sagar Ghorai

Demonstrated isonitrile coupling mediated by allenic diborenes using DFT

Publications

Meena, R., et al. (2024). Rationalizing Catalytic Performances of Mo/W(Oxy)Carbides for Hydrodeoxygenation. (Manuscript submitted to Chem. Cat. Chem.)
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.
Meena, R., et al. (2022). Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo. J. Chem. Phys., 156, 084112.
Pirgach, D., Meena, R., et al. (2024). Condition-Dependent Regioselectivity of Electrochemical Bromination of Methyl Levulinate. (Manuscript submitted to Green Chem.)
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.
Zhang, H., Meena, R., et al. (2023). Revealing Active Sites in Methane Non-Oxidative Coupling over Iron-Containing Zeolite. Angew. Chem. Int. Ed., e202306196.

Awards and Certifications

Dutch Research Council Computational Grants (10.5 CPU hours) 2020-2025
Erasmus+ Fellowship 2019-2020
INSPIRE Scholarship 2015-2020
NTSE Scholarship 2013-2015
CECAM MolSim "Understanding Molecular Simulation" course
Han-sur-Lesse winter school for theoretical & computational chemistry
Paris International School on Advanced Computational Materials Science

Teaching & Leadership

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

Conference Contributions

Oral presentations: CHAINS 2022, NCCC 2023, KNCV CTC Seminar 2023, Invited guest lecture at Utrecht University 2024
Posters: NCCC (2024, 2022), EuropaCat 2023, CHAINS 2023, KNCV CTC 2023, ICTAC 2022

Languages

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

Hobbies

Soccer (Semi-Pro)
Chess (1576 Elo)
Photography
Trading (CFDs, stocks, crypto)