All Stories

  1. Graphene Quantum Dots as a Teaching Platform: A Computational Module for Exploring Structure–Property–Function Relationships

    Article • Journal of Chemical Education, February 2026, American Chemical Society (ACS)

    Neil Qiang Su

  2. Multi-Objective Optimization of Approximate Functionals via Implicit Interdependency Modeling

    Article • Journal of Chemical Theory and Computation, February 2026, American Chemical Society (ACS)

    Neil Qiang Su

  3. A Benchmark Database for Spin-Flip Gap Calculations in Single- and Multireference Systems Using ΔDFT and Beyond

    Article • Journal of Chemical Theory and Computation, October 2025, American Chemical Society (ACS)

    Neil Qiang Su

  4. Wannier functions dually localized in space and energy

    Article • Physical Review B, August 2025, American Physical Society (APS)

    Neil Qiang Su

  5. Dynamic Coordination Modulation Governs Enantioselectivity in Rhodium-Catalyzed Hydrogenation with Mono- and Bidentate Phosphine Ligands

    Article • The Journal of Physical Chemistry A, July 2025, American Chemical Society (ACS)

    Neil Qiang Su

  6. Exploring the Catalytic Role of Mo2C in Lithium–Nitrogen Batteries

    Article • The Journal of Physical Chemistry C, June 2025, American Chemical Society (ACS)

    Neil Qiang Su

  7. Unveiling the Delicate Balance of Polarity and Strain Effect in Determining the Site-Selective Intramolecular Hydrogen Atom Transfers

    Article • The Journal of Physical Chemistry A, May 2025, American Chemical Society (ACS)

    Neil Qiang Su

  8. From Li2CO3 to Li2C2O4: Understanding Discharge Product Decomposition in Li–CO2 Batteries

    Article • Inorganic Chemistry, April 2025, American Chemical Society (ACS)

    Neil Qiang Su

  9. Derivation of hierarchically correlated orbital functional theory: The role of hypercomplex orbitals

    Article • Physical Review A, April 2025, American Physical Society (APS)

    Neil Qiang Su

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

    Article • The Journal of Physical Chemistry Letters, March 2025, American Chemical Society (ACS)

    Neil Qiang Su

  11. Multilayer graphene effects on Fe–N-C catalysts: elucidating atomic aggregation and oxygen reduction reaction activity

    Article • Journal of Materials Chemistry A, January 2025, Royal Society of Chemistry

    Neil Qiang Su

  12. Rigorous Formalization of Orbital Functionals

    Article • Physical Review Letters, November 2024, American Physical Society (APS)

    Neil Qiang Su

  13. Exploring Nitrogen Reduction Reaction Mechanisms with Graphyne-Confined Single-Atom Catalysts: A Computational Study Incorporating Electrode Potential and pH

    Article • The Journal of Physical Chemistry Letters, September 2024, American Chemical Society (ACS)

    Neil Qiang Su

  14. Beyond Catalysts: Exploring Discharge Product Growth and Intrinsic Overpotential in Lithium–Oxygen Batteries

    Article • Journal of Chemical Theory and Computation, September 2024, American Chemical Society (ACS)

    Neil Qiang Su

  15. Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations

    Article • The Journal of Physical Chemistry A, August 2024, American Chemical Society (ACS)

    Neil Qiang Su

  16. Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals

    Article • The Journal of Chemical Physics, November 2023, American Institute of Physics

    Neil Qiang Su

  17. Progress toward a formal functional theory of strongly correlated systems

    Article • November 2023, American Physical Society (APS)

    Neil Qiang Su

  18. Targeted Spin-State Regulation to Boost Oxygen Reduction Reaction

    Article • The Journal of Physical Chemistry Letters, October 2023, American Chemical Society (ACS)

    Neil Qiang Su

  19. The Role of Self-Catalysis Induced by Co Doping in Nonaqueous Li–O2 Batteries

    Article • The Journal of Physical Chemistry Letters, August 2023, American Chemical Society (ACS)

    Neil Qiang Su

  20. Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia

    Article • The Journal of Physical Chemistry C, May 2023, American Chemical Society (ACS)

    Neil Qiang Su

  21. Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study

    Article • The Journal of Physical Chemistry A, August 2022, American Chemical Society (ACS)

    Neil Qiang Su

  22. Localized orbital scaling correction for periodic systems

    Article • July 2022, American Physical Society (APS)

    Neil Qiang Su

  23. Describing Chemical Reactivity with Frontier Molecular Orbitalets

    Article • JACS Au, June 2022, American Chemical Society (ACS)

    Neil Qiang Su

  24. Computational Insight into Metallated Graphynes as Single Atom Electrocatalysts for Nitrogen Fixation

    Article • ACS Applied Materials & Interfaces, June 2022, American Chemical Society (ACS)

    Neil Qiang Su

  25. Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies

    Article • The Journal of Chemical Physics, April 2022, American Institute of Physics

    Neil Qiang Su

  26. Approximate functionals in hypercomplex Kohn–Sham theory

    Article • Electronic Structure, March 2022, Institute of Physics Publishing

    Neil Qiang Su

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

    Article • The Journal of Physical Chemistry Letters, February 2022, American Chemical Society (ACS)

    Neil Qiang Su

  28. LibSC: Library for Scaling Correction Methods in Density Functional Theory

    Article • Journal of Chemical Theory and Computation, January 2022, American Chemical Society (ACS)

    Neil Qiang Su

  29. Revealing intrinsic spin coupling in transition metal-doped graphene

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Neil Qiang Su

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

    Article • November 2021, American Physical Society (APS)

    Neil Qiang Su

  31. Handling Ensemble N-Representability Constraint in Explicit-by-Implicit Manner

    Article • The Journal of Physical Chemistry Letters, July 2021, American Chemical Society (ACS)

    Neil Qiang Su

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

    Article • The Journal of Chemical Physics, May 2021, American Institute of Physics

    Neil Qiang Su

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

    Article • The Journal of Physical Chemistry Letters, January 2021, American Chemical Society (ACS)

    Neil Qiang Su

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

    Article • The Journal of Physical Chemistry B, April 2020, American Chemical Society (ACS)

    Neil Qiang Su

  35. Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

    Article • The Journal of Physical Chemistry Letters, January 2020, American Chemical Society (ACS)

    Neil Qiang Su

  36. Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory

    Article • Faraday Discussions, January 2020, Royal Society of Chemistry

    Neil Qiang Su

  37. Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory

    Article • The Journal of Physical Chemistry Letters, May 2019, American Chemical Society (ACS)

    Neil Qiang Su

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

    Article • The Journal of Physical Chemistry Letters, January 2019, American Chemical Society (ACS)

    Neil Qiang Su

  39. Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

    Article • The Journal of Physical Chemistry A, December 2018, American Chemical Society (ACS)

    Neil Qiang Su

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

    Article • Proceedings of the National Academy of Sciences, September 2018, Proceedings of the National Academy of Sciences

    Neil Qiang Su

  41. Beyond Mean-Field Microkinetics: Toward Accurate and Efficient Theoretical Modeling in Heterogeneous Catalysis

    Article • ACS Catalysis, April 2018, American Chemical Society (ACS)

    Neil Qiang Su, Dr Sai Duan

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

    Article • Proceedings of the National Academy of Sciences, February 2018, Proceedings of the National Academy of Sciences

    Neil Qiang Su

  43. Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects

    Article • Nano Letters, February 2018, American Chemical Society (ACS)

    Dr. Henry O Everitt, Neil Qiang Su

  44. Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations

    Article • The Journal of Physical Chemistry Letters, September 2017, American Chemical Society (ACS)

    Neil Qiang Su

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

    Article • National Science Review, September 2017, Oxford University Press (OUP)

    Neil Qiang Su

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

    Article • The Journal of Physical Chemistry Letters, September 2017, American Chemical Society (ACS)

    Neil Qiang Su

  47. Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional

    Article • Journal of Computational Chemistry, August 2017, Wiley

    Neil Qiang Su

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

    Article • The Journal of Physical Chemistry Letters, July 2017, American Chemical Society (ACS)

    Neil Qiang Su

  49. Development of New Density Functional Approximations

    Article • Annual Review of Physical Chemistry, May 2017, Annual Reviews

    Neil Qiang Su

  50. Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation

    Article • Nature Communications, February 2017, Springer Science + Business Media

    Dr. Henry O Everitt, Neil Qiang Su

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

    Article • Journal of Molecular Modeling, February 2017, Springer Science + Business Media

    Pascal PERNOT, Neil Qiang Su

  52. The XYG3 type of doubly hybrid density functionals

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, July 2016, Wiley

    Neil Qiang Su

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

    Article • Journal of Chemical Theory and Computation, April 2016, American Chemical Society (ACS)

    Neil Qiang Su

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

    Article • Journal of Chemical Theory and Computation, January 2016, American Chemical Society (ACS)

    Neil Qiang Su

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

    Article • Chemical Communications, January 2016, Royal Society of Chemistry

    Neil Qiang Su

  56. Quantum Reaction Dynamics Based on a New Generation Density Functional and Neural Network Potential Energy Surfaces

    Article • Acta Physico-Chimica Sinica, January 2016, Acta Physico-Chimica Sinica & University Chemistry Editorial Office, Peking University

    Neil Qiang Su

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

    Article • Molecular Physics, December 2015, Taylor & Francis

    Neil Qiang Su

  58. Self‐consistent field for fragmented quantum mechanical model of large molecular systems

    Article • Journal of Computational Chemistry, November 2015, Wiley

    Neil Qiang Su

  59. Response to “Comment on ‘Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0”’ [J. Chem. Phys. 143, 187101 (2015)]

    Article • The Journal of Chemical Physics, November 2015, American Institute of Physics

    Neil Qiang Su

  60. Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations

    Article • Journal of Chemical Theory and Computation, September 2015, American Chemical Society (ACS)

    Neil Qiang Su

  61. H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals

    Article • The Journal of Chemical Physics, February 2015, American Institute of Physics

    Neil Qiang Su

  62. Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods

    Article • Journal of Chemical Theory and Computation, January 2015, American Chemical Society (ACS)

    Neil Qiang Su

  63. Toward the construction of parameter‐free doubly hybrid density functionals

    Article • International Journal of Quantum Chemistry, December 2014, Wiley

    Neil Qiang Su

  64. Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals

    Article • The Journal of Physical Chemistry A, October 2014, American Chemical Society (ACS)

    Neil Qiang Su

  65. Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

    Article • The Journal of Physical Chemistry A, June 2014, American Chemical Society (ACS)

    Neil Qiang Su

  66. Construction of a parameter-free doubly hybrid density functional from adiabatic connection

    Article • The Journal of Chemical Physics, February 2014, American Institute of Physics

    Neil Qiang Su

  67. Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method

    Article • Journal of Computational Chemistry, December 2013, Wiley

    Neil Qiang Su

  68. A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0

    Article • The Journal of Chemical Physics, November 2013, American Institute of Physics

    Neil Qiang Su

  69. Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Neil Qiang Su

  70. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

    Article • Journal of Computational Chemistry, May 2013, Wiley

    Neil Qiang Su

  71. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

    Article • The Journal of Chemical Physics, May 2012, American Institute of Physics

    carlo adamo, Neil Qiang Su

  72. Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods

    Article • Frontiers of Chemistry in China, December 2011, Springer Science + Business Media

    Neil Qiang Su