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Physical Chemistry Chemical Physics : PCCP|October 28, 2016
A graphene-like Mg<sub>3</sub>N<sub>2</sub> monolayer: high stability, desirable direct band gap and promising carrier mobilityPeng-Fei Liu, Liujiang Zhou, Thomas Frauenheim, et al.
Nano Letters|February 15, 2021
High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen FixationXingshuai Lv, Wei Wei, Baibiao Huang, et al.
ACS Nano|October 11, 2012
Electrically active screw dislocations in helical ZnO and Si nanowires and nanotubesEvgeniya Akatyeva, Liangzhi Kou, Ilia Nikiforov, et al.
Physical Chemistry Chemical Physics : PCCP|October 14, 2024
An elemental ferroelectric topological insulator in ψ-bismutheneXuening Han, Fulu Zheng, Thomas Frauenheim, et al.
The Journal of Physical Chemistry Letters|August 6, 2021
Activity and Mechanism Mapping of Photocatalytic NO<sub>2</sub> Conversion on the Anatase TiO<sub>2</sub>(101) SurfacePu Guo, Xiaoyan Fu, Peter Deák, et al.
The Journal of Physical Chemistry Letters|April 15, 2026
Modulating CO<sub>2</sub> Electroreduction on Dual-Atom Catalysts through Orbital InteractionsRan Wang, Dingbo Zhang, Thomas Frauenheim, et al.
The Journal of Physical Chemistry Letters|November 22, 2022
Fundamental Limit of Selectivity in Photocatalytic Denitrification over TitaniaPu Guo, Peter Deák, Xiaoyan Fu, et al.
Journal of the American Chemical Society|September 20, 2022
Control of Hot Carrier Cooling in Lead Halide Perovskites by Point DefectsZhaobo Zhou, Junjie He, Thomas Frauenheim, et al.
The Journal of Physical Chemistry Letters|October 21, 2022
Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine LearningGuozheng Fan, Adam McSloy, Bálint Aradi, et al.
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