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Zhichen Pu

BDF: A relativistic electronic structure program package
2020 · Yong Zhang, Bingbing Suo, et al. · The Journal of Chemical Physics · 256
Hybrid MgCl 2 /AlCl 3 /Mg(TFSI) 2 Electrolytes in DME Enabling High-Rate Rechargeable Mg Batteries
2021 · Lanlan Yang, Chaoran Yang, et al. · ACS Applied Materials & Interfaces · 79
Noncollinear density functional theory
2023 · Zhichen Pu, Hao Li, et al. · Physical Review Research · 33
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α-Cyclodextrin-Catalyzed Symmetry Breaking and Precise Regulation of Supramolecular Self-Assembly Handedness with Harata–Kodaka’s Rule
2021 · Wanwan Zhi, Zhichen Pu, et al. · ACS Nano · 29
Noncollinear and Spin-Flip TDDFT in Multicollinear Approach
2023 · Hao Li, Zhichen Pu, et al. · Journal of Chemical Theory and Computation · 25
H2O‐Boosted MgProton Collaborated Energy Storage for Rechargeable Mg‐Metal Batteries
2022 · Chaoran Yang, Zhichen Pu, et al. · Advanced Energy Materials · 19
A unified predictive and generative solution for liquid electrolyte formulation
2026 · Zhenze Yang, Yifan Wu, et al. · Nature Machine Intelligence · 15
The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project
2026 · Qiming Sun, Matthew R. Hermes, et al. · The Journal of Chemical Physics · 11
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Enhancing PySCF-based quantum chemistry simulations with modern hardware, algorithms, and Python tools
2025 · Zhichen Pu, Qiming Sun · APL Computational Physics · 10
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Real-Time TDDFT Using Noncollinear Functionals
2024 · Hao Li, Zhichen Pu, et al. · Journal of Chemical Theory and Computation · 9
Approach for noncollinear GGA kernels in closed-shell systems
2022 · Zhichen Pu, Ning Zhang, et al. · Physical review. B./Physical review. B · 8
Planar versus Nonplanar Pd Clusters: Stability and CO Oxidation Activity of Pd Clusters with and without TiO2(110) Substrate
2019 · Yanle Li, Chunyan Liu, et al. · The Journal of Physical Chemistry C · 7
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
2026 · Zhichen Pu, Xiaojie Wu, et al. · Journal of Chemical Theory and Computation · 4
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Noncollinear generalization of nonlocal pure exchange–correlation functionals
2025 · Tai Wang, Hao Li, et al. · The Journal of Chemical Physics · 4
Analytic Nonadiabatic Derivative Couplings Using Noncollinear Spin-Flip TDDFT
2026 · Yu Jing, Wenxian Qin, et al. · Journal of Chemical Theory and Computation
Theoretical Chemistry Facilitated Understanding of Supramolecular Chirality Regulation by Metal Ions
2026 · Yiteng Cai, Hao Li, et al. · ACS Materials Letters
From Collinear to Noncollinear Spin Density Functionals: The Multicollinear Approach
2025 · Tai Wang, Zhichen Pu, et al. · Wiley Interdisciplinary Reviews Computational Molecular Science
Towards A Transferable Acceleration Method for Density Functional Theory
2025 · Liu, Zhe, Ni, Yuyan, et al. · arXiv (Cornell University)
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Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
2025 · Pu, Zhichen, Sun, Qiming · arXiv (Cornell University)
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Planar versus Nonplanar Pd Clusters: Stability and CO Oxidation Activity of Pd Clusters with and without TiO₂(110) Substrate
2019 · Yanle Li, Chunyan Liu, et al. · The Journal of Physical Chemistry
Works count: 20
Citation count: 509
H-index: 9
I10-index: 9
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