shivupa@uw.edu

321 Bagley Hall Department of Chemistry
University of Washington
Seattle, WA 98195-1700

Time-resolved Vibronic Spectra with Nuclear–Electronic Orbital Time-Dependent Configuration Interaction
Scott M. Garner, Shiv Upadhyay, Xiaosong Li, Sharon Hammes-Schiffer

The Journal of Chemical Physics2025, 162, 044108
Unraveling Ground-State Electron Transfer in Photoredox n-Doping of Conjugated Polymers through Real-Time Quantum Dynamics
Mengqi Yang, Xinzheng Yang, Eleftherios Lambros, Shiv Upadhyay, Liang Yan, Wei You, Xiaosong Li

Journal of the American Chemical Society2025, 147, 24095-24102
Nuclear–Electronic Orbital Time-Dependent Configuration Interaction Method
Scott M. Garner, Shiv Upadhyay, Xiaosong Li, and Sharon Hammes-Schiffer

The Journal of Physical Chemistry Letters2024, 15, 6017-6023
Small Tensor Product Distributed Active Space (STP-DAS) Framework for Relativistic and Non-relativistic Multiconfiguration Calculations: Scaling from 10⁹ on a Laptop to 10¹² Determinants on a Supercomputer
Hang Hu, Shiv Upadhyay, Lixin Lu, Andrew J. Jenkins, Tianyuan Zhang, Agam Shayit, Stefan Knecht, Xiaosong Li

Chemical Physics Reviews2024, 5, 041404

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