Yuanyue Liu

Glad to see our CP-VASP code is helping more researchers calculate the reaction kinetics at electrochemical interface onlinelibrary.wiley.com/doi/abs/10.100…

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…

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… @PhysRevLett @UTAustin @CockrellSchool @utmechengr

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 @ACSCATLDivision @ACSCOMP

@GangTang7 Thank you!

@YuanyueL Shared this opportunity with my WeChat and QQ academic groups. Hopefully more candidates with backgrounds in surface science, carrier transport, or quantum defects can see this opening! 🚀

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…

which allows for large-scale MLFF MD simulation with grand canonical ensemble for electrons! The code is freely available at: github.com/yuanyue-liu-gr… #compchem #MachineLearning

Electrode potential is a critical component of electrochemistry, but existing machine learning force fields (MLFF) typically do not consider it. We address this gap by developing CP-MACE pubs.acs.org/doi/full/10.10…

It will be on Monday 3:40 PM at Centennial Ballroom I (Hyatt Regency Atlanta). I will also present a poster with more details on Tuesday. See you there

Want to do machine learning MD for electrocatalysis but don't know how to include electrode potential？Check out my @NAM29NACS talk on Monday!

@TheorHetCatICIQ @Delta @NAM29NACS oh no! I was looking forward to your talk

Congratulations to @Delta for keeping us inside the plane for 5 h and then cancelling the flight. Bye @NAM29NACS maybe next time.

@McCroryLab congratulations!

It's official - my promotion to full Professor has been approved by the Regents. record.umich.edu/articles/regen…

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!

@38picokelvin I think it's up to APS @APSphysics

@YuanyueL Is it possible to have their recorded version available online later?

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

@ShuiwangJi Nice work!

1/5: Our new materials foundation model, HIENet, combines invariant and equivariant message passing layers to achieve SOTA performance and efficiency on materials benchmarks and downstream tasks. arxiv.org/abs/2503.05771

@J_A_C_S @UTAustin @CockrellSchool @utmechengr question to chemist: What molecule has a structure closest to this site? It would be great to have a convenient name. @ACSCOMP @ACSCATLDivision

M-N-C catalyst is commonly believed to have a pyridinic site and a porphyrinic site. Here we find a site in-between, which contributes significantly to the catalyst performance @J_A_C_S @UTAustin @CockrellSchool @utmechengr pubs.acs.org/doi/10.1021/ja…

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…