THE
WANG GROUP
Quantum Chemistry for Materials Science
News
July 1, 2025
Together with my old friend from New York days, Tamar Goldzak, and her group, we developed SOS-RILT-MP2, an efficient method for periodic solids that slashes SOS-MP2 scaling down to O(N^4) using Laplace transforms and RI techniques. Check it out in J. Chem. Theory Comput.!
May 27, 2025
A collaboration paper with the Shaowei Chen group titled Ruthenium/Carbon Nanocomposites for Efficient Hydrogen Electrocatalysis: Impacts of Halide Residues is published in ChemSusChem.
April 21, 2025
Two papers in a roll! (1) Karim's paper Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning is posted on arXiv; (2) A continued collaboration with the Yat Li group on Interface-Controlled Redox Chemistry in Aqueous Mn2+/MnO2 Batteries, featuring Zhen's theoretical work, is published in Advanced Materials. Congrats to both!
April 14, 2025
Zhen is heading to the University of Science and Technology of China (USTC) to join the Zhenyu Li group as a Research Associate Professor. Best of luck, Zhen! We’re proud and can’t wait to see what you do next!
March 31, 2025
Official welcome to our new graduate member, John Juanitas, after his lab rotations! Prior to joining us, John worked as an analytical chemist at Lam Research. We’re looking forward to the discoveries ahead!
December 6, 2024
Jorge was awarded the 2025 UCSC Graduate Pedagogy Fellows (GPF). Congratulations Jorge!
September 13, 2024
Jorge received the Department of Chemistry and Biochemistry's 2023-24 Outstanding Teaching Assistant Award. Congratulations!
August 19, 2024
Zhen's paper Modulating Molecular Plasmons in Naphthalene via Intermolecular Interactions and Strong Light-Matter Coupling is published on Phys. Chem. Chem. Phys. Congratulations Zhen!
March 20, 2024
Xiao was awarded the Hellman Fellowship for the 2024-25 academic year.
January 30, 2024
Exciton Transfer Between Extended Electronic States in Conjugated Inter-Polyelectrolyte Complexes, a fun collaboration paper with the Ayzner group on conjugated polyelectrolyte complexes, is published on ACS Appl. Mater. Interfaces.
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
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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