Publications

14456 results for Physical Sciences

Exploring the impact of molecular force fields on the computational screening of COFs for carbon capture
- - Felipe Lopes de Oliveira
  - Conor Cleeton
  - et al.
- 2023
- ACS Fall 2023
Short paper
Multi-modal and multi-scale screening of solid sorbent materials for gas capture: The importance of adsorption kinetics
- - Rodrigo Neumann Barros Ferreira
  - Felipe Lopes de Oliveira
  - et al.
- 2023
- ACS Fall 2023
Short paper
Harnessing the Power of Language Models to Accelerate Material Design
- - Matteo Manica
- 2023
- ACS Fall 2023
Invited talk
Automatic structure elucidation from IR spectra
- - Marvin Alberts
  - Teodoro Laino
  - et al.
- 2023
- ACS Fall 2023
Invited talk
Molecular dynamics as a data source: scaling simulation for building AI models
- - Joseph Morrone
  - Jeff Weber
  - et al.
- 2023
- ACS Fall 2023
Talk
AI-directed discovery of high entropy electrolyte formulations for batteries using interhalogen cathodes and lithium metal anodes
- - Maxwell Giammona
  - Vidushi Sharma
  - et al.
- 2023
- ACS Fall 2023
Talk
Understanding the role of mass transport and lithium interphase design in enabling conversion batteries
- - Murtaza Zohair
  - Maxwell Giammona
  - et al.
- 2023
- ACS Fall 2023
Talk
Automatic structure elucidation from NMR spectra
- - Marvin Alberts
  - Federico Zipoli
  - et al.
- 2023
- ACS Fall 2023
Talk
Hydrogen bond vs cationic activation: Exploring next generation design motifs for ROP organocatalysts
- - Jia Zhang
  - Caleb Jadrich
  - et al.
- 2023
- ACS Fall 2023
Talk
Utilizing domain-specific languages as a tools for enabling AI-guided materials design
- - Nathaniel Park
- 2023
- ACS Fall 2023
Talk