Cooperation of Ni and CaO at Interface for CO2 Reforming of CH4: A Combined Theoretical and Experimental Study von Wu, Ping, Tao, Yongwen, Ling, Huajuan, Chen, Zibin, Ding, Jia, Zeng, Xin, Liao, Xiaozhou, Stampfl, Catherine, Huang, Jun

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Toward stabilization of formamidinium lead iodide perovskites by defect control and composition engineering von Liang, Yuhang, Li, Feng, Cui, Xiangyuan, Lv, Taoyuze, Stampfl, Catherine, Ringer, Simon P., Yang, Xudong, Huang, Jun, Zheng, Rongkun

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Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics von Stampfl, Catherine

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Boron-Doped g‑C6N6 Layer as a Metal-Free Photoelectrocatalyst for N2 Reduction Reaction von Chu, Zhao-Qin, Stampfl, Catherine, Duan, Xiang-Mei

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Brønsted acid sites based on penta-coordinated aluminum species von Wang, Zichun, Jiang, Yijiao, Lafon, Olivier, Trébosc, Julien, Duk Kim, Kyung, Stampfl, Catherine, Baiker, Alfons, Amoureux, Jean-Paul, Huang, Jun

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Two-dimensional SiC/AlN based type-II van der Waals heterobilayer as a promising photocatalyst for overall water disassociation von Ferdous, Naim, Islam, Md. Sherajul, Biney, Jeshurun, Stampfl, Catherine, Park, Jeongwon

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Evaluation of van der Waals density functionals for layered materials von Tawfik, Sherif Abdulkader, Gould, Tim, Stampfl, Catherine, Ford, Michael J.

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Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere von Jones, Travis E, Rocha, Tulio C. R, Knop-Gericke, Axel, Stampfl, Catherine, Schlögl, Robert, Piccinin, Simone

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Exceptional in-plane and interfacial thermal transport in graphene/2D-SiC van der Waals heterostructures von Islam, Md. Sherajul, Mia, Imon, Ahammed, Shihab, Stampfl, Catherine, Park, Jeongwon

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Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure von Islam, Md. Sherajul, Mia, Imon, Islam, A. S. M. Jannatul, Stampfl, Catherine, Park, Jeongwon

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Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers von Islam, Md. Rasidul, Islam, Md. Sherajul, Mitul, Abu Farzan, Mojumder, Md. Rayid Hasan, Islam, A. S. M. Jannatul, Stampfl, Catherine, Park, Jeongwon

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Strong tribo-piezoelectric effect in bilayer indium nitride (InN) von Islam, Md. Sherajul, Zamil, Md. Yasir, Mojumder, Md. Rayid Hasan, Stampfl, Catherine, Park, Jeongwon

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Atomistic reaction mechanism of CVD grown MoS2 through MoO3 and H2S precursors von Arafat, Abdullah, Islam, Md. Sherajul, Ferdous, Naim, Islam, A. S. M. Jannatul, Sarkar, Md. Mosarof Hossain, Stampfl, Catherine, Park, Jeongwon

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Semiconducting Chalcogenide Alloys Based on the (Ge, Sn, Pb) (S, Se, Te) Formula with Outstanding Properties: A First-Principles Calculation Study von Bafekry, Asadollah, Shahrokhi, Masoud, Shafique, Aamir, Jappor, Hamad R, Fadlallah, Mohamed M, Stampfl, Catherine, Ghergherehchi, Mitra, Mushtaq, Muhammad, Feghhi, Seyed Amir Hossein, Gogova, Daniela

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The role of titanium nitride supports for single-atom platinum-based catalysts in fuel cell technology von ZHANG, Ren-Qin, LEE, Tae-Hun, YU, Byung-Deok, STAMPFL, Catherine, SOON, Aloysius

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Crystal orientation-dependent tensile mechanical behavior and deformation mechanisms of zinc-blende ZnSe nanowires von Islam, A. S. M. Jannatul, Hasan, Md. Sayed, Islam, Md. Sherajul, Bhuiyan, Ashraful G., Stampfl, Catherine, Park, Jeongwon

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Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study von Yang, Xuejing, Xu, Xuejian, Hou, Xiuli, Zhang, Peng, Mi, Jianli, Xiao, Beibei, Huang, Jun, Stampfl, Catherine

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Strongly enhanced acidity and activity of amorphous silica–alumina by formation of pentacoordinated AlV species von Wang, Zichun, Jiang, Yijiao, Jin, Fangzhu, Stampfl, Catherine, Hunger, Michael, Baiker, Alfons, Huang, Jun

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Shape and surface structure of gold nanoparticles under oxidizing conditions von Shi, Hongqing, Stampfl, Catherine

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Electronic and Optical Properties of 2D Heterostructure Bilayers of Graphene, Borophene and 2D Boron Carbides from First Principles von Niu, Lu, Conquest, Oliver J, Verdi, Carla, Stampfl, Catherine

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