3d Transition‐Metal‐Mediated Columbite Nanocatalysts for Decentralized Electrosynthesis of Hydrogen Peroxide
Liu, Chang, Li, Hao, Chen, Junsheng, Yu, Zixun, Ru, Qiang, Li, Shuzhou, Henkelman, Graeme, Wei, Li, Chen, Yuan
Published in Small (Weinheim an der Bergstrasse, Germany) (01.04.2021)
Published in Small (Weinheim an der Bergstrasse, Germany) (01.04.2021)
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Journal Article
CO Oxidation at the Au–Cu Interface of Bimetallic Nanoclusters Supported on CeO2(111)
Zhang, Liang, Kim, Hyun You, Henkelman, Graeme
Published in The journal of physical chemistry letters (05.09.2013)
Published in The journal of physical chemistry letters (05.09.2013)
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Journal Article
Transformation of topologically close-packed β-W to body-centered cubic α-W: Comparison of experiments and computations
Barmak, Katayun, Liu, Jiaxing, Harlan, Liam, Xiao, Penghao, Duncan, Juliana, Henkelman, Graeme
Published in The Journal of chemical physics (21.10.2017)
Published in The Journal of chemical physics (21.10.2017)
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Journal Article
Biased gradient squared descent saddle point finding method
Duncan, Juliana, Wu, Qiliang, Promislow, Keith, Henkelman, Graeme
Published in The Journal of chemical physics (21.05.2014)
Published in The Journal of chemical physics (21.05.2014)
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Journal Article
A highly efficient double-hierarchical sulfur host for advanced lithium-sulfur batteries
Hu, Linyu, Dai, Chunlong, Lim, Jin-Myoung, Chen, Yuming, Lian, Xin, Wang, Minqiang, Li, Yi, Xiao, Penghao, Henkelman, Graeme, Xu, Maowen
Published in Chemical science (Cambridge) (2018)
Published in Chemical science (Cambridge) (2018)
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Journal Article
Electrical and Structural Dual Function of Oxygen Vacancies for Promoting Electrochemical Capacitance in Tungsten Oxide
Huang, Zi‐Hang, Li, Hao, Li, Wen‐Han, Henkelman, Graeme, Jia, Baohua, Ma, Tianyi
Published in Small (Weinheim an der Bergstrasse, Germany) (01.12.2020)
Published in Small (Weinheim an der Bergstrasse, Germany) (01.12.2020)
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Journal Article
Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100)
Xu, Lijun, Mei, Donghai, Henkelman, Graeme
Published in The Journal of chemical physics (28.12.2009)
Published in The Journal of chemical physics (28.12.2009)
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Journal Article
Calculations of Oxygen Stability in Lithium-Rich Layered Cathodes
Xiao, Penghao, Deng, Z. Q, Manthiram, A, Henkelman, Graeme
Published in Journal of physical chemistry. C (08.11.2012)
Published in Journal of physical chemistry. C (08.11.2012)
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Journal Article
Calculations of oxide formation on low-index Cu surfaces
Lian, Xin, Xiao, Penghao, Yang, Sheng-Che, Liu, Renlong, Henkelman, Graeme
Published in The Journal of chemical physics (28.07.2016)
Published in The Journal of chemical physics (28.07.2016)
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Journal Article
Communication: Calculations of the (2 × 1)-O reconstruction kinetics on Cu(110)
Lian, Xin, Xiao, Penghao, Liu, Renlong, Henkelman, Graeme
Published in The Journal of chemical physics (21.03.2017)
Published in The Journal of chemical physics (21.03.2017)
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Journal Article
Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles
Li, Lei, Li, Xinyu, Duan, Zhiyao, Meyer, Randall J, Carr, Rob, Raman, Sumathy, Koziol, Lucas, Henkelman, Graeme
Published in Nanoscale (30.05.2019)
Published in Nanoscale (30.05.2019)
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Journal Article
Microwave-Assisted Synthesis of Classically Immiscible Ag–Ir Alloy Nanoparticle Catalysts
Guo, Hongyu, Li, Hao, Jarvis, Karalee, Wan, Haiqin, Kunal, Pranaw, Dunning, Samuel G, Liu, Yulu, Henkelman, Graeme, Humphrey, Simon M
Published in ACS catalysis (07.12.2018)
Published in ACS catalysis (07.12.2018)
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Journal Article
Optimizing transition states via kernel-based machine learning
Pozun, Zachary D, Hansen, Katja, Sheppard, Daniel, Rupp, Matthias, Müller, Klaus-Robert, Henkelman, Graeme
Published in The Journal of chemical physics (07.05.2012)
Published in The Journal of chemical physics (07.05.2012)
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Journal Article
Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3
Marusczyk, Anika, Albina, Jan-Michael, Hammerschmidt, Thomas, Drautz, Ralf, Eckl, Thomas, Henkelman, Graeme
Year of Publication 2017
Year of Publication 2017
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Journal Article
Basin constrained κ-dimer method for saddle point finding
Xiao, Penghao, Wu, Qiliang, Henkelman, Graeme
Published in The Journal of chemical physics (28.10.2014)
Published in The Journal of chemical physics (28.10.2014)
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Journal Article
High vacancy formation energy boosts the stability of structurally ordered PtMg in hydrogen fuel cells
Gyan-Barimah, Caleb, Mantha, Jagannath Sai Pavan, Lee, Ha-Young, Wei, Yi, Shin, Cheol-Hwan, Maulana, Muhammad Irfansyah, Kim, Junki, Henkelman, Graeme, Yu, Jong-Sung
Published in Nature communications (15.08.2024)
Published in Nature communications (15.08.2024)
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