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Density Functional Theory Calculation

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3 results in Keywords: Density Functional Theory Calculation

Theoretical and Computational Chemistry

Crucial Effect of Surface Oxygen Species on CO2 Electroreduction Performance in Ti@Cu Single Atom Alloys

Xue-long Zhang, Zhi-jun Wu, Wei Zhang, Fu-li Sun, Cun-biao Lin, Wen-xian Chen, Gui-lin Zhuang

Version 1 posted 22 December 2023

96

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A spin promotion effect in catalytic ammonia synthesis

Ang Cao, Vanessa Jane Bukas, Vahid Shadravan, Zhenbin Wang, Jakob Kibsgaard, Hao Li, Ib Chorkendorff, Jens Kehlet Nørskov

Version 1 posted 28 February 2022

429

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Inorganic Chemistry

Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?

Benjamin Williamson, Gregory Limburn, Graeme W. Watson, Geoffrey Hyett, David Scanlon

Version 2 posted 05 April 2019

1,324

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