An Integrated Modeling Platform For Screening CO2 Capture Materials
- Ashish Mhadeshwar
- Jayashree Kalyanaraman
- et al.
- 2023
- ISCRE 2023
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132 results for Mathias B Steiner
MDLab: AI frameworks for Carbon Capture and Battery Materials
- Bruce Elmegreen
- Hendrik Hamann
- et al.
- 2023
- ICR 2023
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
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
Simulating CO2 diffusivity in rigid and flexible Mg-MOF-74 with machine-learning force fields
- Bowen Zheng
- Grace Gu
- et al.
- 2024
- APL Mach. Learn.
Discovery of novel reticular materials for carbon dioxide capture using GFlowNets
- Flaviu Cipcigan
- Jonathan Booth
- et al.
- 2024
- Digital Discovery
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
- Conor Cleeton
- Felipe Lopes de Oliveira
- et al.
- 2023
- Energy and Environmental Science
Full scale, microscopically resolved tomographies of sandstone and carbonate rocks augmented by experimental porosity and permeability values
- Matheus Esteves Ferreira
- Mariana Del Grande
- et al.
- 2023
- Scientific Data
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
- Felipe Lopes de Oliveira
- Conor Cleeton
- et al.
- 2023
- Scientific Data