Chemistry PhD Program

NYU Shanghai, in partnership with the NYU Graduate School of Arts and Science (GSAS) and the NYU Department of Chemistry, invites applications from exceptional students for PhD study and research in Chemistry.

Participating students are enrolled in the NYU GSAS Chemistry PhD program, complete a portion of their coursework at the NYU Department of Chemistry in New York, and then transition to full-time residence at NYU Shanghai where they finish their coursework and undertake their doctoral research under the supervision of NYU Shanghai faculty.

Highlights of the Program

  • NYU PhD degree in Chemistry upon graduation
  • Graduate coursework at the NYU Department of Chemistry in New York and NYU Shanghai
  • Research opportunities with and close mentorship by NYU Shanghai faculty
  • Access to the vast intellectual resources of NYU GSAS and NYU Department of Chemistry
  • Cutting-edge research environment at NYU Shanghai, including the Center for Computational Chemistry, activities such as a regular program of seminars and visiting academics, a thriving community of PhD students, post-doctoral fellows, and research associates, and links with other universities within and outside China
  • Financial aid through the NYU Shanghai Doctoral Fellowship, including tuition, fees, and an annual stipend
  • Additional benefits exclusive to the NYU Shanghai program, including international health insurance, housing assistance in New York, and travel funds

Supervising Faculty

  • william-glover

    William Glover

    Theoretical Photochemistry, Biophysics, Quantum Chemistry

  • Xiang Sun

    Xiang Sun

    Theoretical Chemistry, Quantum Dynamics, Statistical Mechanics, Spectroscopy

  • John Zhang

    John Zhang

    Protein-Protein Interaction, Computational Drug Design, Protein Dynamics

Recent Publications by NYU Shanghai Faculty

  • Z. Shen, S. Peng, WJG*, “Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron”, Under review (2021).
  • Zhubin Hu, Dominikus Brian, Xiang Sun*, Multi-State Harmonic Models with Globally Shared Bath for Nonadiabatic Dynamics in the Condensed Phase, J. Chem. Phys. 155, 124105 (2021).
  • Z. Shen, WJG*, “Flexible boundary layer using exchange for embedding theories. I. Theory and implementation”, Under review (2021)
  • A. S. P. Paz, N. S. Baleeva, WJG*, “Active Orbital Preservation for Multiconfigurational Self-Consistent Field”, J. Chem. Phys. 155, 071103 (2021)
  • Jacob Tinnin, Huseyin Aksu, Zhengqing Tong, Pengzhi Zhang, Eitan Geva*, Barry D. Dunietz*, Xiang Sun*, Margaret S. Cheung*, CTRAMER: An Open-Source Software Package for Correlating Interfacial Charge Transfer Rate Constants with Donor/Acceptor Geometries in Organic Photovoltaic Materials, J. Chem. Phys. 154, 214108 (2021)
  • C. Shen, X. Jin, WJG, X. He*, “Accurate Prediction of Absorption Spectral Shifts of Proteorhodopsin Using a Fragment-based Quantum Mechanical Method”, Molecules 26, 4486 (2021)
  • A. S. P. Paz, WJG*, “Diabatic Many-Body Expansion: Development and Application to Charge-Transfer Reactions”, J. Chem. Theory Comput. 17, 1497 (2021)
  • Dominikus Brian, Zengkui Liu, Barry D. Dunietz, Eitan Geva, Xiang Sun*, Three-State Harmonic Models for Photoinduced Charge Transfer, J. Chem. Phys. 154, 174105 (2021)
  • B. F. E. Curchod*, WJG*, and T. J. Martínez*, “SSAIMS – Stochastic-Selection Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics”, J. Phys. Chem. A 124, 6133 (2020)
  • X. Jin, WJG*, and X. He*, “Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein”, J. Chem. Theory Comput. 16, 5174 (2020)
  • WJG*, B. J. Schwartz*, “The Fluxional Nature of the Hydrated Electron: Energy and Entropy Contributions to Aqueous Electron Free Energies”, J. Chem. Theory Comput. 16, 1263 (2020)
  • Xiang Sun*, Hybrid Equilibrium-Nonequilibrium Molecular Dynamics Approach for Two-Dimensional Solute-Pump/Solvent-Probe Spectroscopy, J. Chem. Phys. 151, 194507 (2019).
  • Tao Wang, Xiaoge Su, Xingyuan Zhang, Xiang Sun*, Yi Luo and Guoqing Zhang*, Aggregation-Induced Dual-Phosphorescence from Organic Molecules for Non-Doped Light-Emitting Diodes, Adv. Mater. 31, 1904273, (2019).
  • J. Liu, H. Sun, W. J. Glover, X. He, “Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method”, J. Phys. Chem. A 123, 5407 (2019)
  • B. K. Petkov, T. A. Gellen, C. A. Farfan, W. P. Carbery, B. E. Hetzler, D. Trauner, X. Li, W. J. Glover, D. J. Ulness, D. B. Turner, “Two-Dimensional Electronic Spectroscopy Reveals the Spectral Dynamics of Förster Resonance Energy Transfer”, Chem 5, 2111-2125 (2019) 
  • D. Huang, Y.F. Qi, J.N. Song, J.Z.H. Zhang, “Calculation of Hot Spots for Protein-Protein Interaction in p53/PMI-MDM2/MDMX Complexes”, J. Comp. Chem. 40, 1045-1056, 2019.
  • M. Xu, X. He, T. Zhu, J. Z.H. Zhang, “A Fragment Quantum Mechanical Method for Metalloproteins”, J. Chem. Theory Comp.  15, 1430-1439, 2019.
  • E. Wang, H. Sun, J. Wang, Z. Wang, H. Liu, J. Z. H. Zhang, T. Hou, “End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design”, Chem. Rev. 119, 9478-9508, 2019.
  • T. Wang, X. Su, X. Zhang, W. Huang, L. Huang, X. Zhang, X. Sun, Y. Luo, G. Zhang, "A Combinatory Approach Towards the Design of Organic Polymer Luminescent Materials", J. Mater. Chem. C, 7, 9917-9925 (2019).
  • E. Mulvihill, A. Schubert, X. Sun, B. D. Dunietz, E. Geva, "A Modified Approach for Simulating Electronically Nonadiabatic Dynamics via the Generalized Quantum Master Equation", J. Chem. Phys. 150, 034101 (2019).
  • W. J. Glover, T. Mori, M. S. Schuurman, A. E. Boguslavskiy, O. Schalk, A. Stolow, T. J. Martínez, “Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations”, J. Chem. Phys. 148, 164303 (2018)
  • M. A. Hagras and W. J. Glover, “Polarizable Embedding for Excited-State Reactions: Dynamically Weighted Polarizable QM/MM”, J. Chem. Theory Comput. 14, 2137 (2018)
  • X. Sun, P. Zhang, Y. Lai, K. L. Williams, M. S. Cheung, B. D. Dunitz, E. Geva, “Computational Study of Charge-Transfer Dynamics in the Carotenoid–Porphyrin–C60 Molecular Triad Solvated in Explicit Tetrahydrofuran and Its Spectroscopic Signature”, J. Phys. Chem. C 122, 11288-11299 (2018)
  • L. Qiu, Y. Yan, Z. Sun, J. Song, John Z.H. Zhang, “Interaction entropy for computational alanine scanning in protein-protein binding”, WIREs Comput. Mol. Sci., 8, E1342 (2018)
  • M. Xu, T. Zhu, Tong, John Z. H. Zhang, “A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein”, Front. Chem., 6, 189 (2018)
  • X. Liu, L. Peng, Y. Zhou, Y. Zhang, John Z.H. Zhang, “Computational Alanine Scanning with Interaction Entropy for Protein-Ligand Binding Free Energies”, J. Chem. Theory Comput. 14, 1772-1780 (2018)
  • A. A. Kananenka, X. Sun, A. Schubert, B. D. Dunietz, E. Geva, “A Comparative Study of Different Methods for Calculating Electronic Transition Rates”, J. Chem. Phys. 148, 102304 (2017)
  • Z.X. Sun, Y.N. Yan, M.Y. Yang, John Z.H. Zhang, “Interaction entropy for protein-protein binding”, J. Chem. Phys., 146, 124124 (2017)
  • M. Li, John Z.H. Zhang, “Two-bead polarizable water models combined with a two-bead multipole force field (TMFF) for coarse-grained simulation of proteins”, Phys. Chem. Chem. Phys., 19, 7410-7419 (2017)
  • Y.N. Yan, M.Y. Yang, C.G. Ji, John Z.H. Zhang, “Interaction Entropy for Computational Alanine Scanning”, J. Chem. Inf. Model., 57, 1112-1122 (2017)
  • W. J. Glover and B. J. Schwartz, “Short-range Electron Correlation Stabilizes Non-cavity Solvation of the Hydrated Electron”, J. Chem. Theory Comput. 12, 5117 (2016)
  • X. Sun, E. Geva, “Nonequilibrium Fermi’s Golden Rule Charge Transfer Rates via the Linearized Semiclassical Method”, J. Chem. Theory Comput. 12, 2926-2941 (2016)
  • M. Li, F.J. Liu, John Z.H. Zhang, “TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein”, J. Chem. Theory Comput. 12, 6147-6156 (2016)

Selected Faculty and Student Features 

"Communicating Science: NYU Shanghai’s First Postdoctoral and Doctoral Research Assembly" (Shiyu Hu, Fanyu Zhao)

"NYU Shanghai Awards First PhD in Chemistry" (William Glover, Amiel Paz)

"Dialogue with Directors: Pushing the Boundaries of Research Through Interdisciplinary Collaboration" (William Glover, John Zhang)

"Scientists Develop Artificial Intelligence to Predict Photochemical Reactions" (William Glover, Yuanming Bai)

"Professor William Glover Wins OpenEye Outstanding Junior Faculty Award in Computational Chemistry" (William Glover)

"New NYU Shanghai Study Explores the Nature of Hydrated Electrons" (William Glover, Xinping Li)

"NYU Shanghai Scientists Propose New Approach for Charge Transfer Rate Calculation" (Xiang Sun, Zengkui Liu)

"NYU Shanghai Researchers Construct New Models for Energy Transfer Simulation" (Xiang Sun, Dominikus Brian)

"NYU Shanghai Chemistry PhD Student Won Outstanding Award in Virtual Conference" (Amiel Paz)

"NYU Shanghai PhD Candidate Wins First Prize at International Conference" (William Glover, Xingpin Li)

"Xiang Sun Contributes to New Understanding in Charge Transfer Dynamics in Light-Harvesting Molecules" (Xiang Sun)

"Chemists Find the Missing Link of Polyene Photophysics" (William Glover)

"John Zenghui Zhang Awarded 3.2 Million RMB NSFC Key Grant" (John Zhang)


Structure of Program

Participating students complete the PhD degree requirements set by the NYU Department of Chemistry and in accordance with the academic policies of NYU GSAS. Each student develops an individualized course plan in consultation with the Director of Graduate Study at the NYU Department of Chemistry and the student’s NYU Shanghai faculty advisor. Most students will complete their PhD in 5 years. A typical sequence follows:

Summer 1
in Shanghai


Begin program with funded summer research, up to 3 months preceding first Fall semester, to familiarize with NYU Shanghai and faculty as well as lay a foundation for future doctoral study.

Year 1 Fall
in New York


Pursue PhD coursework at Department of Chemistry alongside other NYU PhD students. 

Year 1 Spring in Shanghai​ or New York


Complete PhD coursework and conduct research rotations with NYU Shanghai faculty. Select PhD advisor and make further progress in research during the summer in Shanghai.

Year 2 and Onward
in Shanghai


Under supervision of NYU Shanghai faculty advisor, pursue dissertation research. Complete all required examinations and progress evaluations, both oral and written, leading up to submission and defense of doctoral thesis.

To learn more about the NYU Chemistry PhD program degree requirements, please visit this page.


Current Students

Name Research Areas
Yuanming Bai Quantum Chemistry, Excited States, Machine Learning
Yuquan Cao Quantum Chemistry, Photochemistry, Excited States
Kai Chen Molecular Simulations
Shiyu Hu Bioinformatics, Machine Learning, Drug Design, Protein Interactions
Zengkui Liu Quantum Effects in Spectroscopy and Charge Transfer
Raj Roy Non-adiabatic Dynamics, Electronic Structure Theory, Excited State Properties
Yuzhi Xu Machine/Deep Learning in Chemistry, Protein Structure Prediction
Lei Zheng Drug Discovery, Machine Learning, Molecular Dynamics
Fanyu Zhao Machine Learning, Quantum Chemistry, Drug Design
Xiaofang Zhang Ultrafast Spectroscopy in Liquids System


Name Placement
Xingpin Li, PhD '23 Chemistry Olympiad Coach at Xishan Senior High School
Amiel Paz, PhD '23 Postdoc in PCTs at Stanford University

Application Process and Dates

Applications are to be submitted through the NYU GSAS Application portal, within which students should select the Chemistry PhD as their program of interest, and then indicate their preference for NYU Shanghai by marking the appropriate checkbox when prompted. Applicants will be evaluated by a joint admissions committee of New York and Shanghai faculty. Application requirements are set by the NYU Department of Chemistry and are the same as those for all NYU PhD applicants; however, candidates are recommended to elaborate in their application and personal statements about their specific interests in the NYU Shanghai program and faculty.

The application deadline has passed and the NYU GSAS Application portal is closed. If you are interested in applying in the future, applications will reopen in Fall 2023 for 2024 admission. 


Contact Us

Interested students are welcome to contact Prof. William Glover, NYU Shanghai Graduate Coordinator of Chemistry, at for inquiries regarding the academic program, or Vivien Du, PhD Program Manager, at with general inquiries.