All Stories

  1. Rigorous Formalization of Orbital Functionals

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

    Neil Qiang Su

  2. 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

  3. 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

  4. 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

  5. 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

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

    Article • November 2023, American Physical Society (APS)

    Neil Qiang Su

  7. 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

  8. 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

  9. 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

  10. 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

  11. Localized orbital scaling correction for periodic systems

    Article • July 2022, American Physical Society (APS)

    Neil Qiang Su

  12. Describing Chemical Reactivity with Frontier Molecular Orbitalets

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

    Neil Qiang Su

  13. 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

  14. 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

  15. Approximate functionals in hypercomplex Kohn–Sham theory

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

    Neil Qiang Su

  16. 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

  17. 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

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

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

    Neil Qiang Su

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

    Article • November 2021, American Physical Society (APS)

    Neil Qiang Su

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

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

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

    Dr. Henry O Everitt, Neil Qiang Su

  33. 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

  34. 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

  35. 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

  36. 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

  37. 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

  38. Development of New Density Functional Approximations

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

    Neil Qiang Su

  39. 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

  40. 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

  41. The XYG3 type of doubly hybrid density functionals

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

    Neil Qiang Su

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

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

    Article • Journal of Computational Chemistry, November 2015, Wiley

    Neil Qiang Su

  48. 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

  49. 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

  50. 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

  51. 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

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

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

    Neil Qiang Su

  53. 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

  54. 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

  55. 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

  56. 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

  57. 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

  58. 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

  59. 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

  60. 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

  61. 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