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Physical & Biological Sciences Division
Chemistry & Biochemistry Department
Assistant Professor
Faculty
Physical Sciences Building
PSB 350
PSB 330 (Lab)
Chemistry
2016, Ph.D. in Theoretical Chemistry, University of Georgia, Athens, GA
2012, B.Sc. in Chemistry, Beihang University, China
2022-present, Assistant Professor, Department of Chemistry and Biochemistry, University of California, Santa Cruz
2019-2022, Flatiron Research Fellow, Center for Computational Quantum Physics, Flatiron Institute, New York, NY
2016-2018, Postdoctoral Associate, Department of Chemistry, Virginia Tech, Blacksburg, VA
Quantum Chemistry, Computational Materials Chemistry, Electronic Structure Theory
My group is interested in the development and application of quantum chemistry methods for large systems, especially solid-state materials. With fast and reliable first-principles methods, we aim to answer challenging questions in drug development, renewable energy, and catalysis at the quantum-mechanical level.
2024, Hellman Fellowship
(Full list: Google Scholar)
1. I. Haritan, X. Wang, and T. Goldzak, "An Efficient Scaled Opposite-Spin MP2 Method for Periodic Systems", J. Chem. Theory Comput. 21, 6823-6833 (2025)
2. Z. Liu and X. Wang, “Modulating Molecular Plasmons in Naphthalene via Intermolecular Interactions and Strong Light-Matter Coupling”, Phys. Chem. Chem. Phys. 26, 23646-23653 (2024)
3. R. Richards, Y. Song, L. O’ Connor, X. Wang, E. A. Dailing, A. E. Bragg, and A. L. Ayzner, “Exciton Transfer Between Extended Electronic States in Conjugated Inter- Polyelectrolyte Complexes”, ACS Appl. Mater. Interfaces, 16, 19995–20010 (2024)
4. E. A. Vo, X. Wang, T. C. Berkelbach, "Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators", J. Chem. Phys. 160, 044106 (2024)
5. X. Xue, Z. Liu, S. Eisenberg, Q. Ren, D. Lin, E. Coester, H. Zhang, J. Z. Zhang, X. Wang, and Y. Li, "Regulated Interfacial Proton and Water Activity Enhances Mn2+/MnO2 Platform Voltage and Energy Efficiency", ACS Energy Lett. 8, 4658–4665 (2023)
6. T. Goldzak, X. Wang, H.-Z. Ye, and T. C. Berkelbach, "Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2", J. Chem. Phys. 157, 174112 (2022)
7. X. Wang and T. C. Berkelbach, "Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory", J. Chem. Theory Comput. 17, 6387–6394 (2021)
8. X. Wang and T. C. Berkelbach, "Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory", J. Chem. Theory Comput. 16, 3095–3103 (2020)
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