Dynamical mean field theory for real materials on a quantum computer
- Johannes Selisko
- Maximilian Amsler
- et al.
- 2025
- npj Computational Materials
Publications
16 results at npj Computational Materials
High-throughput computational analysis of kinetic barriers to ring-closing depolymerization for aliphatic polycarbonates
- Brandi Ransom
- Riccardo Bosio
- et al.
- 2025
- npj Computational Materials
Chemical foundation model-guided design of high ionic conductivity electrolyte formulations
- Murtaza Zohair
- Vidushi Sharma
- et al.
- 2025
- npj Computational Materials
Foundation models for materials discovery – current state and future directions
- Edward O. Pyzer-Knapp
- Matteo Manica
- et al.
- 2025
- npj Computational Materials
A general framework for active space embedding methods with applications in quantum computing
- Stefano Battaglia
- Max Rossmannek
- et al.
- 2024
- npj Computational Materials
Predicting polymerization reactions via transfer learning using chemical language models
- Brenda S. Ferrari
- Matteo Manica
- et al.
- 2024
- npj Computational Materials
Predicting polymerization reactions via transfer learning using chemical language models
- Brenda de Souza Ferrari
- Matteo Manica
- et al.
- 2024
- npj Computational Materials
Growing strings in a chemical reaction space for searching retrosynthesis pathways
- Federico Zipoli
- Carlo Baldassari
- et al.
- 2024
- npj Computational Materials
Surface-dominated conductance scaling in Weyl semimetal NbAs
- Sushant Kumar
- Yi-Hsin Tu
- et al.
- 2024
- npj Computational Materials
AI powered, automated discovery of polymer membranes for carbon capture
- Ronaldo Giro
- Hsianghan Hsu
- et al.
- 2023
- npj Computational Materials