pyMSER─An Open-Source Library for Automatic Equilibration Detection in Molecular Simulations
- Felipe L. Oliveira
- Binquan Luan
- et al.
- 2024
- JCTC
Publications
157 results for Mathias Steiner
Surface reaction calculations with quantum computers for battery materials
- 2024
- ACS Fall 2024
Selecting Covalent Organic Frameworks for Gas Capture using micro-Raman Spectroscopy
- Geisa Lima
- Matheus Esteves Ferreira
- et al.
- 2024
- ACS Fall 2024
AI-Assisted Raman Spectral Peak Label Assignment
- Ademir Ferreira Da Silva
- Matheus Esteves Ferreira
- et al.
- 2024
- ACS Fall 2024
Predicting polymerization reactions via transfer learning using chemical language models
- Ronaldo Giro
- Brenda S. Ferrari
- et al.
- 2024
- ACS Fall 2024
In-situ characterization of metal-organic frameworks: A combined DFT and micro-Raman spectroscopy approach
- Matheus Esteves Ferreira
- Geisa Lima
- et al.
- 2024
- ACS Fall 2024
Simulating Carbon Dioxide Injection, Trapping, and Storage in Digital Rock
- Mathias Steiner
- 2024
- Interpore Brazil 2024
A Flexible Dihydrogen-Bonded Organic Framework with Selective Gas Adsorption Properties
- Yanbin Yuan
- Lingyao Wang
- et al.
- 2024
- Chemistry of Materials
Pore-scale flow simulator for studying carbon dioxide capillary trapping under varying wettability scenarios
- Jaione Tirapu Azpiroz
- Rodrigo Neumann Barros Ferreira
- et al.
- 2024
- LAMIC 2024
Enhanced carbon dioxide drainage observed in digital rock under intermediate wetting conditions
- Jaione Tirapu Azpiroz
- Ronaldo Giro
- et al.
- 2024
- Scientific Reports