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The Journal of Physical Chemistry Letters|October 30, 2023
Targeted Spin-State Regulation to Boost Oxygen Reduction ReactionXiuli Hu, Neil Qiang SuThe 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 SuACS Applied Materials & Interfaces|June 9, 2022
Computational Insight into Metallated Graphynes as Single Atom Electrocatalysts for Nitrogen FixationXiuli Hu, Lixin Xiong, Wei-Hai Fang, et al.Physical Chemistry Chemical Physics : PCCP|June 27, 2022
Revealing intrinsic spin coupling in transition metal-doped grapheneHan Zhou, Xiuli Hu, Wei-Hai Fang, et al.Inorganic Chemistry|April 14, 2025
From Li2CO3 to Li2C2O4: Understanding Discharge Product Decomposition in Li-CO2 BatteriesLixin Xiong, Neil Qiang SuThe Journal of Physical Chemistry. A|October 8, 2014
Error accumulations in adhesive energies of dihydrogen molecular chains: performances of the XYG3 type of doubly hybrid density functionalsNeil Qiang Su, Xin XuJournal of Chemical Theory and Computation|November 18, 2015
Integration approach at the second-order perturbation theory: applications to ionization potential and electron affinity calculationsNeil Qiang Su, Xin XuJournal of Chemical Theory and Computation|March 25, 2016
Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity CalculationsNeil Qiang Su, Xin XuThe Journal of Physical Chemistry Letters|May 7, 2019
Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional TheoryNeil Qiang Su, Xin XuPageof 19