Neil Qiang Su

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 22

Top Topics

Walled Carbon Nanotubes

Highly Efficient

Density Functional Theory

Transition Metal

Top Venues

The journal of physical chemistry letters

The journal of physical chemistry. A

Journal of the American Chemical Society

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Yi-Fan Yao, Neil Qiang Su
Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations. The journal of physical chemistry. A (2024)
Zhengxuan Yin, Lixin Xiong, Neil Qiang Su
Beyond Catalysts: Exploring Discharge Product Growth and Intrinsic Overpotential in Lithium-Oxygen Batteries. Journal of chemical theory and computation (2024)
Xiuli Hu, Xiang Li, Neil Qiang Su
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)
Ruoxuan Ma, Lixin Xiong, Peixin Jiao, En Zhou, Hongchang Jin, Yi-Zhen Zhao, Yuanzhi Zhu, Yi Mei, Hengxing Ji, Kai Zhang, Neil Qiang Su, Wei Zhang
Origins of Severe Structural Changes during Alloying-Dealloying Reactions in Black Phosphorus. Journal of the American Chemical Society 146 (33) (2024)
Ruoxuan Ma, Lixin Xiong, Peixin Jiao, En Zhou, Hongchang Jin, Yi-Zhen Zhao, Yuanzhi Zhu, Yi Mei, Hengxing Ji, Kai Zhang, Neil Qiang Su, Wei Zhang
Origins of Severe Structural Changes during Alloying-Dealloying Reactions in Black Phosphorus. Journal of the American Chemical Society (2024)
Xiuli Hu, Neil Qiang Su
Targeted Spin-State Regulation to Boost Oxygen Reduction Reaction. The journal of physical chemistry letters (2023)
Lixin Xiong, Neil Qiang Su, Wei-Hai Fang
The Role of Self-Catalysis Induced by Co Doping in Nonaqueous Li-O 2 Batteries. The journal of physical chemistry letters (2023)
Aaron Mahler, Jacob Williams, Neil Qiang Su, Weitao Yang
Localized orbital scaling correction for periodic systems. Physical review. B 106 (3) (2022)
Han Zhou, Xiuli Hu, Wei-Hai Fang, Neil Qiang Su
Revealing intrinsic spin coupling in transition metal-doped graphene. Physical chemistry chemical physics : PCCP 24 (26) (2022)
Xiuli Hu, Lixin Xiong, Wei-Hai Fang, Neil Qiang Su
Computational Insight into Metallated Graphynes as Single Atom Electrocatalysts for Nitrogen Fixation. ACS applied materials & interfaces 14 (24) (2022)
Wenna Ai, Wei-Hai Fang, Neil Qiang Su
Functional-Based Description of Electronic Dynamic and Strong Correlation: Old Issues and New Insights. The journal of physical chemistry letters 13 (7) (2022)
Yi-Fan Yao, Zhang Zhang, Wei-Hai Fang, Neil Qiang Su
Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study. The journal of physical chemistry. A 126 (33) (2022)
Yuncai Mei, Jincheng Yu, Zehua Chen, Neil Qiang Su, Weitao Yang
LibSC: Library for Scaling Correction Methods in Density Functional Theory. Journal of chemical theory and computation 18 (2) (2022)
Jincheng Yu, Neil Qiang Su, Weitao Yang
Describing Chemical Reactivity with Frontier Molecular Orbitalets. JACS Au 2 (6) (2022)
Wenna Ai, Wei-Hai Fang, Neil Qiang Su
The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals. The journal of physical chemistry letters 12 (4) (2021)
Yi-Fan Yao, Wei-Hai Fang, Neil Qiang Su
Handling Ensemble N-Representability Constraint in Explicit-by-Implicit Manner. The journal of physical chemistry letters 12 (29) (2021)
Neil Qiang Su, Aaron Mahler, Weitao Yang
Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. The journal of physical chemistry letters 11 (4) (2020)
Ye Jin, Xuyan Ru, Neil Qiang Su, Yuncai Mei, David N Beratan, Peng Zhang, Weitao Yang
Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. The journal of physical chemistry. B 124 (16) (2020)
Ye Jin, Neil Qiang Su, Zehua Chen, Weitao Yang
Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. Faraday discussions (2020)
Yuncai Mei, Chen Li, Neil Qiang Su, Weitao Yang
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations. The journal of physical chemistry. A 123 (3) (2019)
Ye Jin, Neil Qiang Su, Weitao Yang
Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation. The journal of physical chemistry letters 10 (3) (2019)
Neil Qiang Su, Chen Li, Weitao Yang
Describing strong correlation with fractional-spin correction in density functional theory. Proceedings of the National Academy of Sciences of the United States of America 115 (39) (2018)