A process-level perspective on the impact of molecular force fields on the computational screening of MOFs for carbon capture
- Conor Cleeton
- Felipe Lopes de Oliveira
- et al.
- 2023
- MEDPore 2023
Workshop paper
Publications
155 results for Mathias Steiner
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- Felipe Lopes de Oliveira
- Conor Cleeton
- et al.
- 2023
- Scientific Data
PaperMachine-Learning Potentials for Molecular Dynamics Simulations of CO2 Chemisorption and Diffusion in Mg-MOF-74
- Binquan Luan
- Bowen Zheng
- et al.
- 2023
- MRS Spring Meeting 2023
TalkMDLab: AI frameworks for Carbon Capture and Battery Materials
- Bruce Elmegreen
- Hendrik Hamann
- et al.
- 2023
- ICR 2023
PosterCRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- Felipe Lopes de Oliveira
- Conor Cleeton
- et al.
- 2023
- ACS Spring 2023
TalkpyMSER - An open-source library for automatic equilibration detection in Monte Carlo simulations
- Felipe Lopes de Oliveira
- Rodrigo Neumann Barros Ferreira
- et al.
- 2023
- ACS Spring 2023
TalkComputational screening of solid sorbent materials for CO2 capture from molecular to process level
- Rodrigo Neumann Barros Ferreira
- Binquan Luan
- et al.
- 2023
- ACS Spring 2023
PosterQuantum Informed Machine-Learning Potentials for Molecular Dynamics Simulations of CO2’s Chemisorption and Diffusion in Mg-MOF-74
- Bowen Zheng
- Felipe Lopes Oliveira
- et al.
- 2023
- ACS Nano
PaperAutomatic, physical data extraction from scientific publications for application to generative molecular design in computational materials discovery
- 2023
- APS March Meeting 2023
TalkQuantum informed machine-learning potentials for modeling CO2 adsorption in metal organic frameworks
- Binquan Luan
- Bowen Zheng
- et al.
- 2023
- APS March Meeting 2023
Talk