Working on electron transport? Please consider presenting your work in APS 2025 Focused Session "First Principles Studies of Electronic Transport". The abstract is due on Oct. 25, 2024, at 5 p.m. ET.

Happy to see our CP-VASP code is being used by more and more people! Theoretical insights on potential-dependent oxidation behaviors and antioxidant strategies of MXenes | Nature Communications nature.com/articles/s4146…

I am honored to be on this list again, and very grateful to my students, postdocs, collaborators, and mentors to make this happen! #HighlyCited2024 Clarivate Highly Cited Researchers 2024 tmi.utexas.edu/news-events/34…

tmi.utexas.edu/news-events/36…

interested in electron transport with defect scattering? check out our group's talks at #apsmarch meeting

Electrical conductivity is one of the most fundamental properties of materials. However, first-principles methods for calculating it are still in their infancy. Check out our APS sessions on Thursday for the latest developments!

I am looking for a computational postdoc with experience in one of these areas: (1) surface science, catalysis, molecular dynamics, machine learning (2) carrier transport/dynamics; (3) defects for quantum applications Details can be found at: sites.utexas.edu/yuanyue-liu/po…

I will talk about constant-potential molecular dynamics for electrochemistry Monday morning, and my student, Ruoyu Wang, will talk about CP-MACE in the afternoon. #acsfall2025 #compchem ACS CATL Division ACS COMP

Charged defects are important scatters to electron transport and dynamics. Their scatterings now can be accurately calculated using our method: journals.aps.org/prl/abstract/1… Physical Review Letters UT Austin Texas Engineering UT Mech Engineering

Our CP-VASP code is helping more and more people do more accurate simulations of electrochemical interface and obtain new insights pubs.acs.org/doi/10.1021/ja…