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DFT simulations

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3 results in Keywords: DFT simulations

Electrochemical Synthesis of Urea: Co-reduction of Nitric Oxide and Carbon Monoxide

Hao Wan, Xingli Wang, Lei Tan, Michael Filippi, Peter Strasser, Jan Rossmeisl, Alexander Bagger

Version 4 posted 04 January 2023

1,363

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Theoretical and Computational Chemistry

SERS Comparison from Au, Ag, and Au-Ag Alloys: Insights by the First Principles

Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balcytis, Saulius Juodkazis, Yoshiaki Nishijima

Version 1 posted 11 April 2018

1,030

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Physical Chemistry

The Significance of the Amorphous Potential Energy Landscape for Dictating Glassy Dynamics and Driving Solid-State Crystallisation

Michael T. Ruggiero, Marcin Krynski, Eric Ofosu Kissi, Juraj Sibik, Daniel Markl, Nicholas Y. Tan, Denis Arslanov, Wim van der Zande, Britta Redlich, Timothy M. Korter, Holger Grohganz, Korbinian Lobmann, Thomas Rades, Stephen R. Elliott, J. Axel Zeitler

Version 2 posted 29 September 2017

1,499

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