Associate professor @ UT Austin, computational material scientist, studying electrochemistry, electronic transport, and 2D materials
Austin, TX
Joined March 2020
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Ruoyu Wang and I will present our work "DeepELI: Deep learning for atoms, electrons, and implicit solution at ELectrified Interfaces" at #ACSFall2026.
Ruoyu's talk will be: 11:20 AM; Monday; Room: N230a (Convention Center)
My talk will be 2:40 PM; Tuesday; Room: N229
Glad to see our CP-VASP code is helping more researchers calculate the reaction kinetics at electrochemical interface
onlinelibrary.wiley.com/doi/…
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/jac…
Charged defects are important scatters to electron transport and dynamics. Their scatterings now can be accurately calculated using our method:
journals.aps.org/prl/abstrac…
@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
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…
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/10.102…
which allows for large-scale MLFF MD simulation with grand canonical ensemble for electrons!
The code is freely available at: github.com/yuanyue-liu-group…
#compchem #MachineLearning
Want to do machine learning MD for electrocatalysis but don't know how to include electrode potential？Check out my @NAM29NACS talk on Monday!
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!
interested in electron transport with defect scattering? check out our group's talks at #apsmarch meeting
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/jac…
question to chemist: What molecule has a structure closest to this site? It would be great to have a convenient name. @ACSCOMP @ACSCATLDivision
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/3…
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/s41467-0…
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.
I am looking for postdocs and students to work with me to develop atomistic modeling methods/codes and apply them to study energy and electronic materials/processes. Let's solve some interesting, challenging and impactful problems together! @ACSCOMP
sites.utexas.edu/yuanyue-liu…
For the postdoc position, we are particularly interested in candidates with experience in one of the following areas:
(1) development of machine learning models;
(2) carrier transport/dynamics;
(3) quantum embedding/computing/information. @ChemPostdocBot #compmater