PhD positions in computational materials science University

CCL 26.07.09 PhD positions in computational materials science at the University of Nebraska‑Lincoln

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. Our group 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 leverage 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.

• A Bachelor’s or Master’s degree in Chemistry, Physics, Materials Science, Chemical Engineering, or a closely related discipline.
• A 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).
• A solid conceptual background in electrochemistry.

Our graduate students are highly successful in their further careers, continuing their research as postdoctoral researchers at leading US universities and national laboratories, as well as securing faculty positions or industrial jobs.

Interested candidates should send an e‑mail with their résumé and representative publications to valexandrov2[]unl.edu.
NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!! All @ signs were changed to [] to fight spam. Before you send e‑mail, you need to change [] to @. For example: change joe[] to

Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at  If you are not interested in this particular position yourself, pass it to someone who might be – some day they may return the favor.

Page accessed 142 times since Thu Jul 9 15:16:40 2026 GMT