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4 results in Keywords: Adsorption Energies

Theoretical and Computational Chemistry

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Marti, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, Stephan Steinmann

Version 2 posted 09 June 2021

686

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Rationally Tailoring Catalysts for the CO Oxidation Reaction by Using DFT Calculations

Dengxin Yan, Henrik Kristoffersen, Jack Pedersen, Jan Rossmeisl

Version 3 posted 18 October 2021

1,110

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Theoretical and Computational Chemistry

CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces

Clara Kirkvold, Brianna Collins, Jason Goodpaster

Version 1 posted 22 May 2024

155

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Resolution of selectivity steps of CO reduction reaction on copper by quantum Monte Carlo

Roman Fanta, Michal Bajdich

Version 1 posted 09 December 2024

67

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