Lei Wang
6PUBLICATIONS
20CO-AUTHORS
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Publications (6)
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|Aug 29, 2025
Revealing the photocatalytic dissociation of water molecules on rutile TiO<sub>2</sub> surface <i>via</i> hybrid functional based linear response time-dependent density functional theory.Lei Wang, Xiaofeng Liu, Qunxiang Li
|Mar 28, 2025
Main-Group p-Block Metal-Doped C<sub>3</sub>N Monolayers as Efficient Electrocatalysts for NO-to-NH<sub>3</sub> Conversion: A Computational Study.Yumeng Yang, Chen Sun, Zhiwen Zhuo
|Sep 05, 2024
Stabilizing Fe Single Atoms on Rutile-TiO<sub>2</sub>(110) Surface Via Atomic Substitution.Huimin Xu, Lei Wang, Linjie Chen
|Feb 15, 2024
Excitonic Effects of the Excited-State Photocatalytic Reaction at the Molecule/Metal Oxide Interface.Lei Wang, Xiaofeng Liu, Lingyun Wan
|Jul 13, 2022
Identifying Photocatalytic Active Sites of C<sub>2</sub>H<sub>6</sub> C-H Bond Activation on TiO<sub>2</sub> via Combining First-Principles Ground-State and Excited-State Electronic Structure Calculations.Xiaoning Wang, Lingyun Wan, Zijian Wang
|Aug 24, 2021
Realizing Effective Cubic-Scaling Coulomb Hole Plus Screened Exchange Approximation in Periodic Systems via Interpolative Separable Density Fitting with a Plane-Wave Basis Set.Huanhuan Ma, Lei Wang, Lingyun Wan
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