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Catalysis

Working Paper

DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces

Frannie Drake, Peshala Jayamaha, Lichang Wang

Version 1 posted 24 August 2023

232

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Physical Chemistry

Working Paper

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

Peshala Jayamaha, Grayson Venus, Cat Nimmo, Riya Krishnan, Zafeiria Nikolaidi, Zahid Siraj, Lichang Wang

Version 1 posted 26 December 2023

229

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Catalysis

Working Paper

First dehydrogenation of ethanol catalyzed by a single atom of d-block metals

Kaitlyn Wiegand, Ruitao Wu, Peshala Jayamaha, Delaney Collazo, Lichang Wang

Version 1 posted 10 October 2023

200

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Catalysis

Working Paper

Substrate effect on the structure and properties of Cu clusters supported on ZnO

Chasity Love-Nkansah, Peshala Jayamaha, Lichang Wang

Version 1 posted 26 April 2023

170

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Materials Science

Working Paper

DFT Studies of Cubane [4Fe-4S], [4Fe-4S]+, and [4Fe-4S]4+ Clusters

Grayson Venus, Peshala Jayamaha, Lichang Wang

Version 1 posted 26 December 2024

74

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Physical Chemistry

Working Paper

Accuracy of One-Electron Technique for Estimating LUMO Energies of Triphenylamine Derivatives

Benjamin Parks, Grant Kelly, Pamela Ubaldo, Peshala Jayamaha, Lichang Wang

Version 1 posted 08 November 2024

103

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Catalysis

Working Paper

Impact of Applied Potential on the Facet Ratio and Size of Ir and Cu Catalysts

Peshala Jayamaha, Lichang Wang

Version 1 posted 19 November 2024

141

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Theoretical and Computational Chemistry

Review

Reaction Pathways for Electrochemical CO2 Reduction into Ethanol

Peshala Jayamaha, Lichang Wang

Version 1 posted 27 November 2024

179

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8 results in Peshala Jayamaha in Authors: Peshala Jayamaha

DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

First dehydrogenation of ethanol catalyzed by a single atom of d-block metals

Substrate effect on the structure and properties of Cu clusters supported on ZnO

DFT Studies of Cubane [4Fe-4S], [4Fe-4S]+, and [4Fe-4S]4+ Clusters

Accuracy of One-Electron Technique for Estimating LUMO Energies of Triphenylamine Derivatives

Impact of Applied Potential on the Facet Ratio and Size of Ir and Cu Catalysts

Reaction Pathways for Electrochemical CO2 Reduction into Ethanol

8 results in Authors: Peshala Jayamaha