THE
WANG GROUP
Quantum Chemistry for Materials Science
News
October 27, 2026
Karim is on a roll! Copper Surface Engineering Enables Uniform Zn Plating in Zn Batteries at Unity N/P Ratio, a collaboration with the Yat Li group, is now out in Advanced Materials.
September 15, 2026
Congratulations to Jorge on being selected as the 2026 Outstanding TA in a Lower-Division Course! This is Jorge’s second Outstanding TA honor. What an achievement!
September 10, 2026
PySCF turns 10! A new PySCF paper is published in J. Chem. Phys. as part of the Electronic Structure Software 2.0 special collection. We are proud to be one of its many contributors.
August 31, 2026
Congrats to Karim on a collaboration paper with the Jin Zhang group, Temperature dependent exciton dynamics in thin films of one-dimensional Bi perovskite 3AMPBiI₅, is published in J. Mater. Chem. C!
July 9, 2026
Xiao received NSF CAREER Award! The project will develop wavefunction-based quantum electrodynamics methods for 2D materials in optical cavities and design a quantum chemistry lab module for UCSC students. A big thank-you to my students, whose hard work and curiosity made this possible!
May 20, 2026
Another successful collaboration with the Yat Li group, Ni³⁺-Enriched Nickel Sulfide Catalysts for Urea Oxidation, is published in Small, featuring the computational work by our former postdoc Zhen.
January 29, 2026
A collaboration paper with the Jin Zhang group titled Interface-Induced Symmetry-Breaking Processes Behind Intrinsic Chirality in Lead Halide Metal–Ligand Complexes and Perovskite Nanoclusters is published in J. Phys. Chem. Lett. The work shows that chirality can originate from asymmetric solvation of Pb²⁺ at the solid-liquid interface and carry through as the clusters grow into larger assemblies.
January 5, 2026
Bailee Rusconi joined our group as a rotation student. Before UCSC, she worked as a teacher at Hollister High School. Welcome Bailee!
August 4, 2025
We have been awarded a US-Israel Binational Science Foundation Start-Up Research Grant in collaboration with the Goldzak Group. This grant will support our joint efforts to advance periodic wavefunction methods in predicting properties of complex 2D materials.
Research
We are a theory group driven by intriguing phenomena in materials science. We develop and apply quantum-mechanical methods to study problems in surface chemistry, molecular crystals, and strong light-matter interaction.
Surface Chemistry
We study chemical phenomena that occur on surfaces using computational tools. Leveraging the locality of active sites, we aim to develop efficient methods to elucidate surface reaction mechanisms and accelerate catalyst discovery.
Molecular Crystals
Molecular crystals consist of discrete molecules held together by weak, non-bonded interactions, which make their simulations challenging. We study their chemical and physical properties with reliable computational tools for applications in drug development, organic semiconductors, and photovoltaics.
Strong Light-Matter Interaction
Strong interaction between matter and confined light results in the formation of half-light half-matter states called polaritons, creating new routes to control chemical reactions. We are interested in studying cavity-modified chemistry of organic molecules, investigating low-dimensional materials in cavities, and developing multicomponent quantum chemistry methods for polaritons.
Members
Xiao Wang
Assistant Professor
Research Fellow, Flatiron Institute ('19-'22)
Postdoc, Virginia Tech ('16-'18)
PhD, University of Georgia ('16)
BS, Beihang University ('12)
John Juanitas
Graduate Student
MS, Cal State East Bay ('23)
BS, San Francisco State University ('15)
Alumni
Bailee Rusconi
Rotation Student (2026)
Zhen Liu
Postdoctoral Researcher (2023-2025)
Now Research Associate Professor @ USTC
Lakota Amore
Undergraduate Student (2022-2023)
Anthony Nguyen
Rotation Student (2022)
Now graduate student @ UCSC, Holman group
J O I N U S
Contact
University of California, Santa Cruz
Chemistry and Biochemistry Department
1156 High Street
Santa Cruz, CA 95064
Our team is looking for postdocs, graduate students, and undergraduate students who are passionate about theoretical and computational chemistry.
We are committed to building an inclusive environment and we welcome candidates from diverse backgrounds. Email Xiao for more information if you are interested in our team.
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