Publications

155 results for Mathias Steiner

TBHubbard: tight-binding and extended Hubbard model dataset for metal-organic frameworks
- - Pamela Costa Carvalho
  - Federico Zipoli
  - et al.
- 2025
- Scientific Data
Paper
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
Paper
Hybrid quantum-classical simulation of periodic materials
- - Rodrigo Neumann Barros Ferreira
  - Alan Duriez
  - et al.
- 2025
- ACS Fall 2025
Talk
Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- - Ademir Ferreira Da Silva
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
Investigating the role of activation in CO2 and N2 adsorption in Flexible MOFs
- - Geisa Lima
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
Raman-spectroscopic evidence of CO2 adsorption in single MOF crystals
- - Matheus Esteves Ferreira
  - Geisa Lima
  - et al.
- 2025
- ACS Fall 2025
Talk
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture
- - Rodrigo Neumann Barros Ferreira
  - Yogesh Joshi
  - et al.
- 2025
- ACS Fall 2025
Talk
Improving Polymer Property Predictions with Geometric Information in Equivariant Graph Neural Networks
- - Ronaldo Giro
  - Thiago Reschutzegger
  - et al.
- 2025
- ACS Fall 2025
Talk
Vibrational analysis of gas adsorption in metal-organic frameworks
- - Pamela Costa Carvalho
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
Simulating carbon dioxide geologic storage at pore scale in digital rock
- - Mathias Steiner
- 2025
- Interpore BR 2025
Keynote