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Quantum Chemistry for Materials Science



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.

January 23, 2024

Anna Luu joined our group as an undergraduate researcher. She is a senior undergraduate student in UCSC Chemistry. Welcome Anna!

October 13, 2023

Our first collaboration paper with the Yat Li group is published on ACS Energy Lett. This work discovers cool effects of BF4- to promote electrolytic Zn//MnO2 batteries. Congrats to everyone!

September 28, 2023

We are pleased to welcome Jorge Ruiz Gonzalez to our group! Jorge studied pure and applied mathematics in college, with a minor in chemistry! He worked as a Learning Skills Advisor at UCSC before joining us. Welcome, Jorge!

June 16, 2023

Lakota graduated with a well-deserved bachelor's degree. Congratulations, Lakota, on this extraordinary milestone and best wishes for your future endeavors!

April 18, 2023

Lakota is featured in Student Spotlights in the Spring 2023 Chemistry & Biochemistry Advising Newsletter. Way to go!

March 7, 2023

Karim showcased his research in the Winter quarter rotation lightning talks. Over the past two quarters, he has made significant progress and even established a collaboration. Excellent job, Karim!

February 15, 2023

Introducing Dr. Zhen Liu, our first postdoctoral fellow! Zhen joins our group after completing his PhD (last week) at Kansas State University, where he worked in the Aikens group. Welcome, Zhen!

December 9, 2022

Anthony left the group after the Fall Quarter Rotation. We extend our best wishes to him!

October 20, 2022

Welcome to our new group member, Anthony Nguyen! Anthony is a first-year Ph.D. student and he received his B.S. in Psychology and Chemistry at Portland State University.

October 13, 2022

Lakota Amore joined our group as an undergraduate researcher. He is a senior undergraduate student in UCSC Chemistry. Welcome Lakota!
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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.

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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.

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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.



Xiao Wang

Assistant Professor

Research Fellow, Flatiron Institute ('19-'22)

Postdoc, Virginia Tech ('16-'18)

PhD, University of Georgia ('16)

BS, Beihang University ('12)

Jorge Ruiz Gonzalez

Graduate Student

BS/BA, Sonoma State University ('20)

Karim Aljamal

Graduate Student

BS, UC Santa Cruz ('22)

Anna Luu

Undergraduate Student

BS, UC Santa Cruz (expected '24 )

Zhen Liu

Postdoctoral Researcher

PhD, Kansas State University ('23)

BS, Dalian University ('16)


Group Mascot

Lifelong Learner


Anthony Nguyen

Rotation Student (2022)

Now graduate student @ UCSC, Holman group

Lakota Amore

Undergraduate Student (2022-2023)


J O I N   U S



Office 350, Physical Sciences Building

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.

©2024 by The Wang Group. Proudly created with

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