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From Single Atoms to Clusters: Unraveling the Structural Evolution of Pt/CeO2 for Enhanced CO Oxidation

The Journal of Physical Chemistry Letters
2025-03-20 | Journal article
DOI: 10.1021/acs.jpclett.5c00206
Contributors: Han Zhou; Neil Qiang Su
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Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations

2024 | Preprint
Contributors: Yi-Fan Yao; Neil Qiang Su
Source: Self-asserted source
Neil Qiang Su

Rigorous Formalization of Orbital Functionals: Addressing the Noninteracting v-Representability Problem

2024 | Preprint
Contributors: Neil Qiang Su
Source: Self-asserted source
Neil Qiang Su

Rigorous Formalization of Orbital Functionals

Physical Review Letters
2024-11-15 | Journal article
DOI: 10.1103/PhysRevLett.133.206402
Contributors: Neil Qiang Su
Source: check_circle
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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
2024-09-26 | Journal article
DOI: 10.1021/acs.jpclett.4c01812
Contributors: Xiuli Hu; Xiang Li; Neil Qiang Su
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Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations

The Journal of Physical Chemistry A
2024-09-12 | Journal article
DOI: 10.1021/acs.jpca.4c02182
Contributors: Yi-Fan Yao; Neil Qiang Su
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Beyond Catalysts: Exploring Discharge Product Growth and Intrinsic Overpotential in Lithium–Oxygen Batteries

Journal of Chemical Theory and Computation
2024-09-03 | Journal article
DOI: 10.1021/acs.jctc.4c00789
Contributors: Zhengxuan Yin; Lixin Xiong; Neil Qiang Su
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Targeted Spin-State Regulation to Boost Oxygen Reduction Reaction

The Journal of Physical Chemistry Letters
2023-11-09 | Journal article
DOI: 10.1021/acs.jpclett.3c02412
Contributors: Xiuli Hu; Neil Qiang Su
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Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals

The Journal of Chemical Physics
2023-11-07 | Journal article
DOI: 10.1063/5.0169234
Contributors: Wenna Ai; Neil Qiang Su; Wei-Hai Fang
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Progress toward a formal functional theory of strongly correlated systems

Physical Review A
2023-11-02 | Journal article
DOI: 10.1103/PhysRevA.108.052801
Contributors: Ting Zhang; Neil Qiang Su
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The Role of Self-Catalysis Induced by Co Doping in Nonaqueous Li–O2 Batteries

The Journal of Physical Chemistry Letters
2023-08-24 | Journal article
DOI: 10.1021/acs.jpclett.3c02041
Contributors: Lixin Xiong; Neil Qiang Su; Wei-Hai Fang
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Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia

The Journal of Physical Chemistry C
2023-06-15 | Journal article
DOI: 10.1021/acs.jpcc.3c01415
Contributors: Xiuli Hu; Neil Qiang Su; Wei-Hai Fang
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Revealing intrinsic spin coupling in transition metal-doped graphene

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D2CP00906D
Contributors: Han Zhou; Xiuli Hu; Wei-Hai Fang; Neil Qiang Su
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Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study

The Journal of Physical Chemistry A
2022-08-25 | Journal article
DOI: 10.1021/acs.jpca.2c02345
Contributors: Yi-Fan Yao; Zhang Zhang; Wei-Hai Fang; Neil Qiang Su
Source: check_circle
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Localized orbital scaling correction for periodic systems

Physical Review B
2022-07-28 | Journal article
DOI: 10.1103/PhysRevB.106.035147
Contributors: Aaron Mahler; Jacob Williams; Neil Qiang Su; Weitao Yang
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Describing Chemical Reactivity with Frontier Molecular Orbitalets

JACS Au
2022-06-27 | Journal article
DOI: 10.1021/jacsau.2c00085
Contributors: Jincheng Yu; Neil Qiang Su; Weitao Yang
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Computational Insight into Metallated Graphynes as Single Atom Electrocatalysts for Nitrogen Fixation

ACS Applied Materials & Interfaces
2022-06-22 | Journal article
DOI: 10.1021/acsami.2c05087
Contributors: Xiuli Hu; Lixin Xiong; Wei-Hai Fang; Neil Qiang Su
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Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies

The Journal of Chemical Physics
2022-04-21 | Journal article
DOI: 10.1063/5.0087498
Contributors: Jiachen Li; Ye Jin; Neil Qiang Su; Weitao Yang
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Approximate functionals in hypercomplex Kohn–Sham theory

Electronic Structure
2022-03-01 | Journal article
DOI: 10.1088/2516-1075/ac5756
Contributors: Neil Qiang Su
Source: check_circle
Crossref

Functional-Based Description of Electronic Dynamic and Strong Correlation: Old Issues and New Insights

The Journal of Physical Chemistry Letters
2022-02-24 | Journal article
DOI: 10.1021/acs.jpclett.2c00084
Contributors: Wenna Ai; Wei-Hai Fang; Neil Qiang Su
Source: check_circle
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LibSC: Library for Scaling Correction Methods in Density Functional Theory

Journal of Chemical Theory and Computation
2022-02-08 | Journal article
DOI: 10.1021/acs.jctc.1c01058
Contributors: Yuncai Mei; Jincheng Yu; Zehua Chen; Neil Qiang Su; Weitao Yang
Source: check_circle
Crossref

Unity of Kohn-Sham density-functional theory and reduced-density-matrix-functional theory

Physical Review A
2021-11-16 | Journal article
DOI: 10.1103/PhysRevA.104.052809
Contributors: Neil Qiang Su
Source: check_circle
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Handling Ensemble N-Representability Constraint in Explicit-by-Implicit Manner

The Journal of Physical Chemistry Letters
2021-07-29 | Journal article
DOI: 10.1021/acs.jpclett.1c01835
Contributors: Yi-Fan Yao; Wei-Hai Fang; Neil Qiang Su
Source: check_circle
Crossref

Perturbation theory made efficient and effective for predictions of ionization potential and electron affinity

The Journal of Chemical Physics
2021-05-07 | Journal article
DOI: 10.1063/5.0047956
Contributors: Neil Qiang Su; Xin Xu
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Crossref

Theory and Functionals in the Hypercomplex Kohn-Sham DFT Method

2021-02-17 | Preprint
ARXIV: arXiv:2102.08790v1
Source: Self-asserted source
Neil Qiang Su

The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals

The Journal of Physical Chemistry Letters
2021-02-04 | Journal article
DOI: 10.1021/acs.jpclett.0c03621
Contributors: Wenna Ai; Wei-Hai Fang; Neil Qiang Su
Source: check_circle
Crossref

Unity of Kohn-Sham Density Functional Theory and Reduced Density Matrix Functional Theory

2021-01-31 | Preprint
ARXIV: arXiv:2102.00394v1
Source: Self-asserted source
Neil Qiang Su

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 | Journal article
DOI: 10.1039/D0FD00102C
Contributors: Ye Jin; Neil Qiang Su; Zehua Chen; Weitao Yang
Source: check_circle
Crossref

Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections

The Journal of Physical Chemistry B
2020-04-23 | Journal article
DOI: 10.1021/acs.jpcb.0c03112
Contributors: Ye Jin; Xuyan Ru; Neil Qiang Su; Yuncai Mei; David N. Beratan; Peng Zhang; Weitao Yang
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Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

The Journal of Physical Chemistry Letters
2020-02-20 | Journal article
DOI: 10.1021/acs.jpclett.9b03888
Contributors: Neil Qiang Su; Aaron Mahler; Weitao Yang
Source: check_circle
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Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory

Journal of Physical Chemistry Letters
2019 | Journal article
DOI: 10.1021/acs.jpclett.9b01052
EID:

2-s2.0-85066909931
Contributors: Su, N.Q.; Xu, X.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Renormalized Singles Green’s Function for Quasi-Particle Calculations beyond the G0W0 Approximation

The Journal of Physical Chemistry Letters
2019-02-07 | Journal article
DOI: 10.1021/acs.jpclett.8b03337
Contributors: Ye Jin; Neil Qiang Su; Weitao Yang
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Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

The Journal of Physical Chemistry A
2019-01-24 | Journal article
DOI: 10.1021/acs.jpca.8b10380
Contributors: Yuncai Mei; Chen Li; Neil Qiang Su; Weitao Yang
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Beyond Mean-Field Microkinetics: Toward Accurate and Efficient Theoretical Modeling in Heterogeneous Catalysis

ACS Catalysis
2018 | Journal article
DOI: 10.1021/acscatal.8b00943
EID:

2-s2.0-85049741761
Contributors: Chen, Z.; Wang, H.; Su, N.Q.; Duan, S.; Shen, T.; Xu, X.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Doubly hybrid density functionals that correctly describe both density and energy for atoms

Proceedings of the National Academy of Sciences of the United States of America
2018 | Journal article
DOI: 10.1073/pnas.1713047115
EID:

2-s2.0-85042947943
Contributors: Su, N.Q.; Zhu, Z.; Xu, X.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

National Science Review
2018 | Journal article
DOI: 10.1093/nsr/nwx111
EID:

2-s2.0-85034264786
Contributors: Li, C.; Zheng, X.; Su, N.Q.; Yang, W.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects

Nano Letters
2018 | Journal article
DOI: 10.1021/acs.nanolett.7b04776
EID:

2-s2.0-85043762552
Contributors: Zhang, X.; Li, X.; Reish, M.E.; Zhang, D.; Su, N.Q.; Gutiérrez, Y.; Moreno, F.; Yang, W.; Everitt, H.O.; Liu, J.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Describing strong correlation with fractional-spin correction in density functional theory

Proceedings of the National Academy of Sciences
2018-09-25 | Journal article
DOI: 10.1073/pnas.1807095115
Contributors: Neil Qiang Su; Chen Li; Weitao Yang
Source: check_circle
Crossref
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Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional

Journal of Computational Chemistry
2017 | Journal article
DOI: 10.1002/jcc.24886
EID:

2-s2.0-85028661809
Contributors: Chen, J.; Su, N.Q.; Xu, X.; Zhang, D.H.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation

Journal of Physical Chemistry Letters
2017 | Journal article
DOI: 10.1021/acs.jpclett.7b01275
EID:

2-s2.0-85025155514
Contributors: Zhang, D.; Su, N.Q.; Yang, W.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Development of New Density Functional Approximations

Annual Review of Physical Chemistry
2017 | Book
DOI: 10.1146/annurev-physchem-052516-044835
EID:

2-s2.0-85018787537
Contributors: Su, N.Q.; Xu, X.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Generalized optimized effective potential for orbital functionals and self-consistent calculation of random phase approximations

Journal of Physical Chemistry Letters
2017 | Journal article
DOI: 10.1021/acs.jpclett.7b02165
EID:

2-s2.0-85032626562
Contributors: Jin, Y.; Zhang, D.; Chen, Z.; Su, N.Q.; Yang, W.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States

Journal of Physical Chemistry Letters
2017 | Journal article
DOI: 10.1021/acs.jpclett.7b01864
EID:

2-s2.0-85029761966
Contributors: Chen, Z.; Zhang, D.; Jin, Y.; Yang, Y.; Su, N.Q.; Yang, W.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation

Nature Communications
2017 | Journal article
DOI: 10.1038/ncomms14542
EID:

2-s2.0-85013789738
Contributors: Zhang, X.; Li, X.; Zhang, D.; Su, N.Q.; Yang, W.; Everitt, H.O.; Liu, J.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

When does a functional correctly describe both the structure and the energy of the transition state?

Journal of Molecular Modeling
2017 | Journal article
DOI: 10.1007/s00894-017-3229-8
EID:

2-s2.0-85011976007
Contributors: Su, N.Q.; Pernot, P.; Xu, X.; Savin, A.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionals

Molecular Physics
2016 | Journal article
DOI: 10.1080/00268976.2015.1129462
EID:

2-s2.0-84952643962
Contributors: Su, N.Q.; Xu, X.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Journal of Chemical Theory and Computation
2016 | Journal article
DOI: 10.1021/acs.jctc.5b01144
EID:

2-s2.0-84957991588
Contributors: Brémond, E.; Savarese, M.; Su, N.Q.; Pérez-Jiménez, A.J.; Xu, X.; Sancho-García, J.C.; Adamo, C.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

Chemical Communications
2016 | Journal article
DOI: 10.1039/C6CC04886B
EID:

2-s2.0-84998692531
Contributors: Su, N.Q.; Xu, X.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Quantum reaction dynamics based on a new generation density functional and neural network potential energy surfaces

Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica
2016 | Journal article
DOI: 10.3866/PKU.WHXB201512011
EID:

2-s2.0-84954438430
Contributors: Su, N.-Q.; Chen, J.; Xu, X.; Zhang, D.-H.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier

Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations

Journal of Chemical Theory and Computation
2016 | Journal article
DOI: 10.1021/acs.jctc.6b00197
EID:

2-s2.0-84969610609
Contributors: Su, N.Q.; Xu, X.
Source: Self-asserted source
Neil Qiang Su via Scopus - Elsevier
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Peer review (8 reviews for 3 publications/grants)

Review activity for ACS applied materials & interfaces. (1)
Review activity for Journal of chemical physics. (6)
Review activity for The journal of physical chemistry letters. (1)
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