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Adsorption energy calculations

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3 results in Keywords: Adsorption energy calculations

Physical Chemistry

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version 2 posted 03 September 2020

1,275

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Physical Chemistry

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada

Version 1 posted 11 June 2021

339

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Theoretical and Computational Chemistry

CO2 on Graphene: Benchmarking Computational Approaches to Non-Covalent Interactions

Christopher Ehlert, Anna Piras, Ganna Gryn'ova

Version 2 posted 06 March 2023

654

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