A general framework for active space embedding methods with applications in quantum computing
- Stefano Battaglia
- Max Rossmannek
- et al.
- 2024
- npj Computational Materials
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12 results at npj Computational Materials
Predicting polymerization reactions via transfer learning using chemical language models
- Brenda S. 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
Accelerating material design with the generative toolkit for scientific discovery
- Matteo Manica
- Jannis Born
- et al.
- 2023
- npj Computational Materials
Excited state calculations using variational quantum eigensolver with spin-restricted ansätze and automatically-adjusted constraints
- Shigeki Gocho
- Hajime Nakamura
- et al.
- 2023
- npj Computational Materials
A multi-fidelity machine learning approach to high throughput materials screening
- Clyde Fare
- Peter Fenner
- et al.
- 2022
- npj Computational Materials
Accelerating materials discovery using artificial intelligence, high performance computing and robotics
- Edward O. Pyzer-Knapp
- Jed W. Pitera
- et al.
- 2022
- npj Computational Materials
Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters
- Qi Gao
- Gavin O. Jones
- et al.
- 2021
- npj Computational Materials