TBHubbard: tight-binding and extended Hubbard model dataset for metal-organic frameworks
- Pamela Costa Carvalho
- Federico Zipoli
- et al.
- 2025
- Scientific Data
Publications
157 results for Mathias Steiner
HTA - An open-source software for assigning head and tail positions to monomer SMILES in polymerization reactions
- Brenda de Souza Ferrari
- Ronaldo Giro
- et al.
- 2025
- Journal of Cheminformatics
Hybrid quantum-classical simulation of periodic materials
- Rodrigo Neumann Barros Ferreira
- Alan Duriez
- et al.
- 2025
- ACS Fall 2025
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture
- Rodrigo Neumann Barros Ferreira
- Yogesh Joshi
- et al.
- 2025
- ACS Fall 2025
Raman-spectroscopic evidence of CO2 adsorption in single MOF crystals
- Matheus Esteves Ferreira
- Geisa Lima
- et al.
- 2025
- ACS Fall 2025
Vibrational analysis of gas adsorption in metal-organic frameworks
- Pamela Costa Carvalho
- Matheus Esteves Ferreira
- et al.
- 2025
- ACS Fall 2025
Investigating the role of activation in CO2 and N2 adsorption in Flexible MOFs
- Geisa Lima
- Matheus Esteves Ferreira
- et al.
- 2025
- ACS Fall 2025
Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- Ademir Ferreira Da Silva
- Matheus Esteves Ferreira
- et al.
- 2025
- ACS Fall 2025
Investigating the role of activation in CO2 and N2 adsorption in Flexible MOFs
- Geisa Lima
- Matheus Esteves Ferreira
- et al.
- 2025
- ACS Fall 2025
Improving Polymer Property Predictions with Geometric Information in Equivariant Graph Neural Networks
- Ronaldo Giro
- Thiago Reschutzegger
- et al.
- 2025
- ACS Fall 2025