Rajesh Raju Email & Phone Number

Canada

Mississauga, Ontario, Canada

I am part of the Clean Energy Innovation Lab at the National Research Council of Canada, where we focus on developing innovative materials for sustainable energy. Our goal is to achieve net zero emissions through the use of cutting-edge, self-driving AI autonomous labs, leading the way in energy innovation.

Quebec, Canada

Pittsburgh, Pennsylvania, United States

• Supported research and development efforts to create a deep reinforcement learning machine learning model for catalyst surface stability under reaction conditions.
• Developing online and offline active learning machine learning framework combined with genetic algorithm for the automated discovery of nanocatalysts for sustainable energy research

Doha, Qatar

• Lead the computational material research in the development of metal-free graphene carbocatalysts for the electrochemical reduction of co2 to fuels and provided support to experimental collaborators in their research.
• Developed the project idea of carbocatalysts, lead the proposal preparation in collaboration with the experimental research group, and assisted the supervisor in the submission of the research project to the qatar.

Birmingham, United Kingdom

• Worked across multiple projects in the field of computational nanoscience with a particular focus on the design and development of nanoclusters and nanoalloys for the electroreduction of co2 to fuels.
• Assisted the experimental collaborators in the identification of the best candidates for nanocatalysis by exploring the electronic, size, and external support effects on co2 electroreduction.

Kerala, India

Taught Theoretical and Physical Chemistry courses for Integrated BS-MS students

Qatar Campus, Doha, Qatar

• Performed DFT modeling studies on the discovery of new catalysts for the hydrogenation of co2-derivatives such as carbonate and formate into methanol.

Doha, Qatar

• Led several projects that employ computational catalytic design strategies for the development of molecular-based catalysts for olefin purification as a replacement method for the highly energy-intensive cryogenic.
• Designed novel high-efficient molecular complexes made of cheap and earth-abundant metals for the hydrogenation of co2 into formic acid employing dft level methods.
• Evaluated the performance of DFT functionals for their applications in the homogeneous catalytic reactions that involve transition metal complexes using a unified data of experimental bond dissociation energies.

College Station, Texas, United States

• Established the importance of weak noncovalent interactions in chemical and biological recognition.
• Explored the role of these weak interactions in DNA binding specificity employing a variety of computational methodologies such as DFT, QM, and MD.
• Assisted and guided graduate and undergraduate researchers in developing computational skills in QM, DFT, and MD methods.

Cincinnati, Ohio, United States

• Investigated protein folding pathways and macromolecular assembly employing molecular dynamic simulations

Manchester, England, United Kingdom

• Explored the carbohydrate-protein recognition phenomena in biological systems employing dispersion-corrected density functional (DFT-D) and semi-empirical methods.
• Benchmarked the performance of difference of DFT for carbohydrate-π interactions with respect to the high-level coupled cluster CCSD(T) calculations.
• Explored the role played by the weak non-bonded interactions such as OH/π, NH/π, and CH/π in the binding energetics of HIV-1 Reverse Transcriptase with nevirapine and the effects of mutation- A combined approach.
• Studied Effects of perflourination on carbohydrate-π interactions using both QM and MD methods.
• Taught physical Chemistry and Computational Chemistry lab sessions for BS and MS students.
• Guided computational chemistry theory and project work for the third year MS and MChem students.

Hyderabad, Telangana, India

• Performed multistate multimode vibronic dynamics of small molecular systems such as ethane and spiropentane

Specialized Graduate Diploma In Machine Learning

Doctor Of Philosophy (Phd), Chemistry

Master Of Science (Ms), Chemistry, First Rank Holder And Gold Medalist

Bachelor Of Science (Bs), Chemistry, 99.1% First Rank Holder

Activities and Societies: Secratary, Voice of Chemistry Association (VOCA 2000)