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Postdoctoral Fellowship in Theoretical and Computational Chemistry

September 15, 2025

**Job Description**
Applications are invited for a postdoctoral position focusing on the excited-state dynamics of complex systems. Projects include developing multistate-multiphysics deep learning potentials and polarizable embedding methodology for photoinduced charge-transfer dynamics, applying multiscale excited-state dynamics simulations to understand electron-induced damage to biological molecules, and developing GPU-accelerated multireference methods for improved accuracy in on-the-fly excited-state dynamics with applications to photodamage of biologically relevant molecules.

**Skills & Abilities**
• Experience with molecular/quantum dynamics
• Experience developing theoretical chemistry software (quantum chemistry and/or classical/quantum dynamics)
• Strong command of written and spoken English
• Expertise in one or more of the following: excited-state electronic structure methods, analytical gradient theory, non-adiabatic dynamics, polarizable embedding, deep learning potentials

**Qualifications**
Required Degree(s) in:
• Chemistry
• Physics
• Related fields (by the position start date)

**Experience**
Other:
• Experience with molecular/quantum dynamics
• Experience developing theoretical chemistry software (quantum chemistry and/or classical/quantum dynamics)

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Experience
Other: • Experience with molecular/quantum dynamics • Experience developing theoretical chemistry software (quantum chemistry and/or classical/quantum dynamics)
Work Level
Ph.D, Postdoc
Employment Type
Research Job
Details
Temporary Duration: 12 months initially, with possibility of extension
School / Department / Center / Lab
• Group of Prof. William Glover • Center for Computational Chemistry (operated jointly by NYU, NYU Shanghai, and East China Normal University)
Supervisor(s)
Prof. William Glover
Supervisor Email
[email protected] [email protected]
NYU Shanghai
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