PhD: Computational Catalyst Design
Core
Atomic-level computational modeling of CO2 and CO hydrogenation reaction mechanisms and kinetics using DFT, AIMD, and machine-learning potentials.
Role type
PhD researcher in computational catalysis
Builds
Research insights on structure–reactivity relationships for green hydrogen and carbon-based chemistry
Domain
Computational chemistry / Heterogeneous catalysis / Green energy
Deliverable
research
Required skills
DFT, AIMD, machine-learning methods, Python, Bash, atomic-scale modeling, reaction kinetics
Preferred skills
Supervision of thesis students, teaching assistance
Technologies
DFT, AIMD, Python, Bash
Responsibilities
Atomic-scale modeling of heterogeneous catalysis; analyzing reaction mechanisms, kinetics, and dynamics; developing and applying machine-learning methods; supervising thesis students and providing teaching assistance
Seniority
PhD candidate, research-focused