Publications

3556 results for Materials Discovery

Crown Nanopores in Graphene for CO₂Capture and Filtration
- - Binquan Luan
  - Bruce Elmegreen
  - et al.
- 2022
- ACS Nano
Paper
Identification of enzymatic active sites with unsupervised language modelling
- - Loic Kwate Dassi
  - Matteo Manica
  - et al.
- 2022
- ACS Spring 2022
Conference paper
Human-in-the-loop for a Disconnection Aware Retrosynthesis
- - Andrea Antonia Byekwaso
  - Alain Vaucher
  - et al.
- 2022
- ACS Spring 2022
Conference paper
Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model
- - Jannis Born
  - Tien Huynh
  - et al.
- 2022
- ACS Spring 2022
Poster
3 + 3 makes the ring
- - Diego Peña
  - Leo Gross
- 2022
- Nat. Synth.
Paper
Signatures of sluggish dynamics and local structural ordering during ice nucleation
- - Fausto Martelli
  - Jeremy Palmer
- 2022
- The Journal of Chemical Physics
Paper
Simulating supercritical carbon dioxide flow and trapping in microscopic rock pore networks
- - Mathias Steiner
  - Jaione Tirapu Azpiroz
  - et al.
- 2022
- APS March Meeting 2022
Short paper
The role of partial charges in data-driven analytics of gas adsorption simulations
- - Binquan Luan
  - Rodrigo Neumann Barros Ferreira
  - et al.
- 2022
- APS March Meeting 2022
Short paper
Computational Design and Validation of Polymer Membranes with high CO2 Permeability
- - Hsianghan Hsu
  - Ronaldo Giro
  - et al.
- 2022
- APS March Meeting 2022
Conference paper
Current state of Embedding techniques for Quantum Computing
- - Barbara Jones
- 2022
- APS March Meeting 2022
Conference paper