PhD positions in computational materials science University

Position Overview

The research group led by Prof. Dr. Vitaly Alexandrov at the University of Nebraska‑Lincoln (UNL), USA, invites applications for multiple fully funded PhD student positions. The team focuses on interdisciplinary and highly collaborative research projects aimed at accelerating the discovery and understanding of materials for energy storage and conversion. Selected candidates will use advanced computational methods to investigate the atomistic and electronic origins of material behavior.

• Electrocatalysis
  :
  Evaluating the activity, selectivity, and structural stability of novel electrocatalysts.
• Photoelectrocatalysis
  :
  Unraveling the complex interfacial chemistry, charge‑transfer dynamics, and reactivity of semiconductor‑liquid interfaces.
• Complex Interfaces
  :
  Probing the fundamental structural and surface properties of complex‑oxide/liquid interfaces.
• Low‑Dimensional Phenomena
  :
  Exploring the optoelectronic and magnetic properties of 2D materials and heterostructures.

• Bachelor’s or Master’s degree in Chemistry, Physics, Materials Science, Chemical Engineering, or a closely related discipline.
• Strong foundation in electronic structure theory, solid‑state physics, or theoretical/quantum chemistry.
• Practical programming experience (preferably in Python) and familiarity with Linux environments and high‑performance computing (HPC) clusters.
• Excellent problem‑solving abilities, strong communication skills, and the capacity to work both independently and collaboratively within a diverse, multidisciplinary team.

• Prior experience with density functional theory (DFT), ab initio molecular dynamics (AIMD), or machine learning interatomic potentials (MLIPs).
• Solid conceptual background in electrochemistry.

Interested candidates should send an e‑mail with their resume and representative publications to valexandrov2[]unl.edu (replace [] with @ before sending).