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6 results in Keywords: adsorption energy

Theoretical and Computational Chemistry

Tailoring Parameters for QM/MM Simulations: Accurate Modeling of Adsorption and Catalysis in Zirconium-Based Metal-Organic Frameworks

Yu-Chi Kao, Yi-Ming Wang, Jyun-Yi Yeh, Shih-Cheng Li, Kevin C.-W. Wu, Li-Chiang Lin, Yi-Pei Li

Version 1 posted 05 March 2024

262

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Materials Science

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Diego Cortes-Arriagada, Daniela E. Ortega

Version 2 posted 28 April 2021

490

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Theoretical and Computational Chemistry

Looking Beyond Adsorption Energies to Understand Interactions at Surface Using Machine Learning

Sheena Agarwal, Kavita Joshi, Sheena Agrawal

Version 1 posted 04 June 2021

571

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Predicting Surface Strain Effects on Adsorption Energy with Graph Neural Networks

Christopher Price, Akash Singh, Nathan Frey, Vivek Shenoy

Version 1 posted 21 March 2022

508

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Materials Chemistry

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

259

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Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

Sergio Pablo-García, Santiago Morandi, Rodrigo Alejandro Vargas-Hernández, Kjell Jorner, Núria López, Alán Aspuru-Guzik

Version 1 posted 06 October 2022

643

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