Search

Theoretical and Computational Chemistry

Working Paper

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

352

Downloads

Catalysis

Working Paper

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

694

Downloads

Materials Chemistry

Working Paper

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

296

Downloads

Materials Science

Working Paper

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Diego Cortes-Arriagada, Daniela E. Ortega

Version 2 posted 28 April 2021

535

Downloads

Catalysis

Working Paper

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

555

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Sheena Agarwal, Kavita Joshi, Sheena Agrawal

Version 1 posted 04 June 2021

605

Downloads

Catalysis

Working Paper

A computational study to assess the influence of elastic strains on the catalytic activity of Au surfaces for the HER and ORR including the effect of coverage

Diego Schaefer-Dalmau, Carmen Martínez-Alonso, Javier LLorca, Valentin Vassilev-Galindo

Version 1 posted 14 March 2025

58

Downloads

Refine Search

7 results in Adsorption Energy in Keywords: Adsorption Energy

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

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

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

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Predicting Surface Strain Effects on Adsorption Energy with Graph Neural Networks

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

A computational study to assess the influence of elastic strains on the catalytic activity of Au surfaces for the HER and ORR including the effect of coverage

7 results in Keywords: Adsorption Energy