The Prasad Research Group in the Department of Chemistry at the University of Calgary is seeking motivated graduate students to work in the areas of computational chemistry, quantum computing, and machine learning. The selected applicants will conduct research under the direct supervision of Dr. Viki Kumar Prasad with available projects focusing on leveraging advanced computational methods to solve complex problems in reaction discovery, molecular modeling, and quantum simulations.

About the Group
The Prasad Research Group focuses on developing new computational chemistry methodologies for molecular property predictions. We adopt quantum computing principles to create quantum machine learning models and design algorithms for efficient quantum resource use. Additionally, we are interested in training classical machine learning models with improved generalization and accuracy. We also develop techniques that enhance conventional quantum chemistry methods, leading to physics-aware methodologies. Our primary objective is to develop effective computational tools that enable molecular modeling, structure-function analysis, and high-throughput screening. We are interested in creating a data-driven and digital chemistry approach to impact applications in areas such as reaction design, catalyst discovery, and drug development. Interested candidates are encouraged to visit our website at www.prasadresearchgroup.ca for more details.

Research Areas
Successful candidates will have the opportunity to work on projects involving:
• Quantum algorithms for chemical systems – Developing novel quantum computational approaches to model chemical reactivity and molecular properties
• Classical and quantum machine learning for chemistry – Integrating deep learning and quantum neural networks to enhance molecular property predictions
• Data-driven molecular design – Applying classical and quantum machine learning techniques to accelerate the discovery of new molecules and materials
• Computational reaction prediction – Using advanced modeling to predict reaction mechanisms and developing computer-aided synthesis planning tools

Eligibility Criteria
• An educational qualification in chemistry, physics, computer science, or a related field
• Strong background in computational chemistry and electronic structure methods including density functional theory
• Ability to seamlessly use software packages such as Gaussian, ORCA, etc.
• Experience in machine learning and/or quantum computing
• Proficiency in Python programming is preferred, use of PyTorch and Qiskit is an asset
• Excellent problem-solving skills, team player, and a passion for interdisciplinary research
• Adequate fluency in verbal and written communication in English
• A track record of academic achievements, such as publications or awards, is a plus

Why Join Us?
• Graduate study positions with competitive stipends and a relatively low cost of living
• Access to state-of-the-art computational resources, including national computing clusters of Digital Research Alliance of Canada
• A vibrant hub for simulation and quantum research and a diverse ecosystem that includes Centre for Molecular Simulation, Institute for Quantum Science and Technology, Quantum City, Quantum Alberta, and Quantum Horizons Alberta.
• A collaborative and interdisciplinary research environment in an entrepreneurial university
• Opportunity to publish in high-impact journals and present at international conferences
• Living and studying in one of Canada’s most beautiful locations, with the Canadian Rockies just an hour away

How to Apply
Applicants should email the following compiled as a single PDF to prgpositions@gmail.com:
• A CV detailing research experience and relevant coursework
• A statement of interest explaining research goals and alignment with the group’s work
• Academic transcripts
• Contact information for two referees

Applications will be considered on a rolling basis until positions are filled.

---
Viki Kumar Prasad, PhD
Assistant Professor
Department of Chemistry
Institute for Quantum Science and Technology
Centre for Molecular Simulation
University of Calgary
2500 University Drive NW
Calgary, Alberta
Canada T2N 1N4