Research Engineer (Computational Materials Modelling)

National University of Singapore; Singapore; On-site; SGD 56,000 - 100,000; Full time

Job summary

The National University of Singapore invites applications for a research position to investigate microscopic properties of guest molecules in nanoporous materials, focusing on metal-organic frameworks. The successful candidate will contribute to a computational project addressing adsorption and diffusion phenomena and will work within a collaborative team.

Responsibilities include calculating interaction energies with density-functional theory, training machine-learning models and potentials,

Qualifications

• Bachelor or Master degree in Chemical Engineering, Chemistry, Physics, or related discipline.
• Strong background and hands-on experience in molecular simulation, machine learning, and density-function theory calculations.
• Knowledge of nanoporous materials, particularly metal-organic frameworks.
• Strong analytical and problem-solving skills.
• Ability to work independently, as well as team-work ability.
• Good written and spoken English communication skills.

Responsibilities

• Calculate interaction energies from density-functional theory.
• Train machine learning models/potentials.
• Conduct atomistic simulations to explore adsorption/diffusion.
• Analyze computational results.

Skills

Molecular simulation

Machine learning

Density-functional theory

Analytical thinking

Teamwork

English communication

Education

Bachelor or Master degree in Chemical Engineering, Chemistry, Physics, or related discipline

Job description

Job Description

The successful candidate will be involved in a computational project to investigate the microscopic properties of guest molecules in nanoporous materials, more specifically, metal-organic frameworks.

Major duties include:

1. Calculate interaction energies from density-function theory


2. Train machine learning models/potentials


3. Conduct atomistic simulations to explore adsorption/diffusion


4. Analyze computational results

Qualifications

Applicants are expected to have:

1. A Bachelor or Master degree in Chemical Engineering, Chemistry, Physics, or related discipline.


2. Strong background and hands-on experience in molecular simulation, machine learning, and density-function theory calculations.


3. Knowledge of nanoporous materials, particularly, metal-organic frameworks.


4. Strong analytical and problem-solving skills.


5. Ability to work independently, as well as team-work ability.


6. Good written and spoken English communication skills.

Only shortlisted candidates will be contacted.