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Annual Review of Physical Chemistry|February 23, 2017
Development of New Density Functional ApproximationsNeil Qiang Su, Xin XuChemical Communications (Cambridge, England)|October 7, 2016
Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionalsNeil Qiang Su, Xin XuJournal of Chemical Theory and Computation|February 2, 2026
Multi-Objective Optimization of Approximate Functionals via Implicit Interdependency ModelingZiying Yuan, Neil Qiang SuThe Journal of Chemical Physics|May 17, 2014
Construction of a parameter-free doubly hybrid density functional from adiabatic connectionNeil Qiang Su, Xin XuThe Journal of Physical Chemistry Letters|March 10, 2025
From Single Atoms to Clusters: Unraveling the Structural Evolution of Pt/CeO2 for Enhanced CO OxidationHan Zhou, Neil Qiang SuThe Journal of Chemical Physics|July 9, 2021
Perturbation theory made efficient and effective for predictions of ionization potential and electron affinityNeil Qiang Su, Xin XuThe Journal of Physical Chemistry Letters|October 30, 2023
Targeted Spin-State Regulation to Boost Oxygen Reduction ReactionXiuli Hu, Neil Qiang SuThe Journal of Chemical Physics|November 12, 2013
A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0Neil Qiang Su, Carlo Adamo, Xin XuThe Journal of Physical Chemistry Letters|September 16, 2024
Exploring Nitrogen Reduction Reaction Mechanisms with Graphyne-Confined Single-Atom Catalysts: A Computational Study Incorporating Electrode Potential and pHXiuli Hu, Xiang Li, Neil Qiang SuThe Journal of Physical Chemistry. A|July 3, 2025
Dynamic Coordination Modulation Governs Enantioselectivity in Rhodium-Catalyzed Hydrogenation with Mono- and Bidentate Phosphine LigandsZhike Yang, Wenna Ai, Neil Qiang SuPageof 7