Welcome to the Xin Group @ Virginia Tech
Our group focuses on modeling structure-function relationships of nanoscale assemblies for energy and electronics applications. Ongoing research includes design of hybrid materials for catalysis, solar energy capture and storage, charge transport, etc. This research will be supported by a collaborative effort in assembling diverse classes of functional materials on the nanoscale. To guide materials design, special attention has been given to the development of a multiscale modeling framework that integrates our expertise in ab-initio calculations, kinetic simulations, and statistical learning. Motivated by recent advances in ultrafast science, we specifically tackle challenging problems in energy and electronics that require fundamental understanding of atomistic and charge dynamiX at interfaces.
Title: Bayesian-optimization-assisted discovery of stereoselective aluminum complexes for ring-opening polymerization of racemic lactideAuthor(s): Wang, X., Huang, Y., Xie, X. et al.Source: Nat Commun 14, 3647 (2023)
Author(s): Coogan B. Thompson, Liping Liu, et al.
Title: Synthesis of core/shell nanocrystals with ordered intermetallic single-atom alloy layers for nitrate electroreduction to ammoniaAuthor(s): Gao, Q., Yao, B., Pillai, H.S. et al.Source: Nat. Synth (2023)
Author(s): Mou, T., Pillai, H.S., Wang, S. et al.Source: Nat Catal 6, 122–136 (2023)
Title: Interpretable design of Ir-free trimetallic electrocatalysts for ammonia oxidation with graph neural networksAuthor(s): Pillai, H.S., Li, Y., Wang, SH. et al.Source: Nat Commun 14, 950 (2023)