University Of Malaya Hiring! Full Time Research PhD Student in Computational Chemistry in Federal Territory - Ricebowl

Research PhD Opportunity with financial support (Computational Chemistry)

Understanding the Effectiveness of Water Splitting by Hydrated Vanadium Ions for Hydrogen Evolution in Gas Phase

Introduction

Are you passionate about computational chemistry and sustainable green energy solutions? Do you want to contribute to the fundamental understanding of next-generation hydrogen production by using Quantum Chemistry techniques? Join our research team at University of Malaya (UM) to explore the intricate mechanisms of gas-phase ion chemistry and its role in catalytic water splitting.

This project focuses on investigating the fundamental mechanistic pathways of water splitting facilitated by hydrated vanadium ions in the gas phase by using Quantum Chemistry method. You will work at the exciting interface of computational chemistry, advanced mass spectrometry and spectroscopic simulation, contributing to the fundamental science underlying sustainable and energy-efficient hydrogen evolution technologies.

Your Key Responsibilities

• Perform Density Functional Theory (DFT) and high-level ab initio calculations to model hydrated vanadium ions and simulate gas-phase water splitting reactions.
• Map out potential energy surfaces and reaction coordinate pathways, identify intermediate structures, and locate transition states to elucidate the catalytic mechanism of hydrogen evolution.
• Analyze electronic structures, spin states, molecular orbitals, and thermodynamic properties (e.g., Gibbs free energy) to evaluate the theoretical efficiency and energetics of the hydrogen evolution process.
• Manage and execute large-scale quantum chemical computations on HPC clusters, optimizing resource allocation, submitting jobs, and efficiently troubleshooting computational workflows.

Requirements

• Bachelor’s or Master’s degree in Chemistry, Materials Science, or related field.
• Malaysians preferred.
• For Bachelor graduates, CGPA > 3.7 preferred for those without MSc.
• Must be able to register for PhD in the next semester.
• Strong interest in computational chemistry, quantum chemistry and gas-phase ion chemistry.
• Proficiency in English (oral and written).
• Highly motivated, detail-oriented, and able to work independently and in a team.

Benefits

• Monthly allowance: RM 2,500
• Opportunity to gain hands-on experience with industry-standard computational chemistry software (e.g., Gaussian, ORCA) and high-performance computing (HPC) environments.
• Work in a collaborative environment with access to state-of-the-art facilities.

Duration

• 3 years (with possible extension based on performance).

How to Apply

Send your CV and a brief statement of research interest to:

Principal Investigator (PI): Dr. Tang Wai Kit

Department of Chemistry, Faculty of Science

University of Malaya, 50603 Kuala Lumpur, Malaysia

Email: *************