Raghavendra Meena - CV

Raghavendra MEENA - CV


As a PhD candidate at Wageningen University & Research in the Netherlands, I am passionate about combining computational tools with knowledge of chemical, physical, and materials science to gain insights into fundamental processes. My research focuses on studying the fundamental reactions involved in converting biobased feedstock into platform chemicals for biofuels, with the goal of designing cost-effective and efficient catalysts for biomass conversion. To achieve this, I use my expertise in chemical and physical science as well as mathematical modelling to run computer simulations. Some of the widely used computational approaches for such simulations include density functional theory (DFT), ab initio molecular dynamics (AIMD), and microkinetic modelling (MKM). I am also interested in using machine learning (ML) and artificial intelligence (AI) tools to accelerate these approaches. In addition to research, I love playing and following football, and I am also learning to play and guitar.

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Research Interests

Computational materials science, surface science, heterogeneous catalysis, and application of data science & machine learning in catalysis design and discovery.

Research Experience

Oct 2020 - Present Doctoral Student at Wageningen University & Research (WUR), The Netherlands
Advisors: Prof. Han Zuilhof, Prof. Harry Bitter, and Prof. Guanna Li
Topic: Multiscale modelling of transition metal carbide catalysts for biomass conversion.
May 2019 - May 2020 Masters' Thesis Student at Université Pierre et Marie Curie (UPMC), (IMPMC) - Sorbonne University, France
Advisors: Prof. Michele Casula and Prof. Prasenjit Ghosh
Topic: Magnetic properties of narrow zigzag graphene nanoribbons from ab initio calculations.
August 2018 - May 2019 Research Intern at Indian Institute of Science Education and Research Pune, India
Advisor: Prof. Prasenjit Ghosh
Topic: Electronic structure calculations of solid materials using Quantum ESPRESSO.
May 2018 – July 2018 Summer Research Intern at Indian Institute of Science, India
Advisor: Prof. Eluvathingal D. Jemmis
Topic: Theoretical study of isonitrile coupling mediated by allenic diborenes.



Modules (for DFT methods) GAUSSIAN, QuantumESPRESSO, VASP, ASE;
(for QMC methods) TurboRVB;
(for MD methods) CP2K, VASP;
(for molecule rendering) Blender.
Languages Basic: MATLAB, C++, and bash scripting
Intermediate: Python, and LaTeX
Others 1) More than 4 years of experience in using supercomputing resources.
2) Linux/macOS/Windows environment.


Oct 2020– Present PhD in Theoretical & Computational Chemistry at Wageningen University & Research, The Netherlands
May 2019– May 2020 Master’s thesis in Computational Materials Science at Université Pierre et Marie Curie (UPMC, Sorbonne Université), Paris, France
Aug 2015– April 2020 BS-MS Dual Degree in Chemistry and Physics at Indian Institute of Science Education and Research, Pune, Maharashtra, India


  • Computational budget granted by NWO SURFsara on Snellius machine (1 x 500,000 SBUs and 3 x 1,000,000 SBUs).

  • Erasmus+ inter-institutional credit mobility fellowship awarded by the European Union, 2019-2020.

  • Innovation in Science Pursuit for Inspired Research - Scholarship for Higher Education awarded by the Department of Science and Technology, India, 2015-2020. Awarded to top 1000 students across India upon admission to an Indian Institute of Science Education & Research.

  • National Talent Search Scholarship awarded by National Council for Educational Research and Training, India, July 2013. Awarded to top 1000 students across India based on two-stage selection process.


  • Attendance at CECAM MolSim "Understanding Molecular Simulation" course (2023), Han-sur-Lesse winter school for theoretical & computational chemistry (2021), Paris International School on Advanced Computational Materials Science (2021), and International Conference on Electrocatalysis for Energy Applications and Sustainable Chemicals (2020) (online).

  • Oral presentations at Netherlands' Catalysis and Chemistry Conference (2023), NWO CHAINS (2022), and KNCV CTC Seminars (2023); Poster presentations at Netherlands' Catalysis and Chemistry Conference (2021,2022).

Teaching & Supervision

  • Supervised 2 MSc Major & 1 MSc Minor thesis, and a BSc practical course in Bio-Organic Chemistry for Life Sciences.

  • TA in the following courses: Computer modeling of biomolecules, Biofunctional food ingredients, structure & reactivity.