Neil Qiang Su

Nankai University — China

Physics and Astronomy · Physical Sciences

23h-index2.8kcitations81works3.62yr avg
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Research Topics

Advanced Chemical Physics Studies(46), Spectroscopy and Quantum Chemical Studies(20), Machine Learning in Materials Science(16), Catalysis and Oxidation Reactions(9), Advancements in Battery Materials(6)

Publications81 total

Graphene Quantum Dots as a Teaching Platform: A Computational Module for Exploring Structure–Property–Function Relationships
Journal of Chemical Education·2026
A Benchmark Database for Spin-Flip Gap Calculations in Single- and Multireference Systems Using ΔDFT and Beyond
Journal of Chemical Theory and Computation·2025
Wannier functions dually localized in space and energy
Physical review. B./Physical review. B·2025
Dynamic Coordination Modulation Governs Enantioselectivity in Rhodium-Catalyzed Hydrogenation with Mono- and Bidentate Phosphine Ligands
The Journal of Physical Chemistry A·2025· 1 cited
Exploring the Catalytic Role of Mo<sub>2</sub>C in Lithium–Nitrogen Batteries
The Journal of Physical Chemistry C·2025· 1 cited
Unveiling the Delicate Balance of Polarity and Strain Effect in Determining the Site-Selective Intramolecular Hydrogen Atom Transfers
The Journal of Physical Chemistry A·2025· 2 cited
From Li<sub>2</sub>CO<sub>3</sub> to Li<sub>2</sub>C<sub>2</sub>O<sub>4</sub>: Understanding Discharge Product Decomposition in Li–CO<sub>2</sub> Batteries
Inorganic Chemistry·2025· 8 cited
Derivation of hierarchically correlated orbital functional theory: The role of hypercomplex orbitals
Physical review. A/Physical review, A·2025· 1 cited
From Single Atoms to Clusters: Unraveling the Structural Evolution of Pt/CeO<sub>2</sub> for Enhanced CO Oxidation
The Journal of Physical Chemistry Letters·2025
Multilayer graphene effects on Fe–N-C catalysts: elucidating atomic aggregation and oxygen reduction reaction activity
Journal of Materials Chemistry A·2025· 7 cited
Rigorous Formalization of Orbital Functionals
Physical Review Letters·2024· 6 cited
Exploring Nitrogen Reduction Reaction Mechanisms with Graphyne-Confined Single-Atom Catalysts: A Computational Study Incorporating Electrode Potential and pH
The Journal of Physical Chemistry Letters·2024· 10 cited
Beyond Catalysts: Exploring Discharge Product Growth and Intrinsic Overpotential in Lithium–Oxygen Batteries
Journal of Chemical Theory and Computation·2024· 4 cited
Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
The Journal of Physical Chemistry A·2024· 7 cited
Origins of Severe Structural Changes during Alloying–Dealloying Reactions in Black Phosphorus
Journal of the American Chemical Society·2024· 12 cited
Rigorous Formalization of Orbital Functionals: Addressing the Noninteracting $v$-Representability Problem
arXiv (Cornell University)·2024Open Access
Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
arXiv (Cornell University)·2024· 2 citedOpen Access
Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals
The Journal of Chemical Physics·2023· 4 cited
Progress toward a formal functional theory of strongly correlated systems
Physical review. A/Physical review, A·2023· 6 cited
Targeted Spin-State Regulation to Boost Oxygen Reduction Reaction
The Journal of Physical Chemistry Letters·2023· 18 cited
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Frequent Co-authors

Xin Xu(21), Weitao Yang(16), Wei‐Hai Fang(8), Carlo Adamo(5), Xiuli Hu(5), Ye Jin(5), Igor Ying Zhang(4), Lixin Xiong(4), Zehua Chen(4), Du Zhang(3), Éric Brémond(3), Chen Li(3), Xiao Zhang(2), Xue–Qian Li(2), Henry O. Everitt(2), Jie Liu(2), J. C. Sancho-Garcı́a(2), Jincheng Yu(2), Aaron Mahler(2), Yuncai Mei(2)