Observing structural changes induced by gas adsorption in COF-300 with micro-Raman Spectroscopy
- Geisa Lima
- Matheus Esteves Ferreira
- et al.
- 2024
- Enbraer 2024
Publications
142 results for Mathias B Steiner
Ab-initio Raman simulations of metal-organic-frameworks
- Pamela Costa Carvalho
- Felipe Lopes Oliveira
- et al.
- 2024
- Enbraer 2024
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
- Yuri Alexeev
- Maximilian Amsler
- et al.
- 2024
- Future Generation Computer Systems
Exploring qubit-ADAPT-VQE for materials discovery in direct air capture
- 2024
- Apl Quantum
pyMSER─An Open-Source Library for Automatic Equilibration Detection in Molecular Simulations
- Felipe L. Oliveira
- Binquan Luan
- et al.
- 2024
- JCTC
Surface reaction calculations with quantum computers for battery materials
- 2024
- ACS Fall 2024
AI-Assisted Raman Spectral Peak Label Assignment
- 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
Predicting polymerization reactions via transfer learning using chemical language models
- Ronaldo Giro
- Brenda S. Ferrari
- et al.
- 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