Publications

43 results at ACS Fall 2023

Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
- - Mario Motta
  - Gavin Jones
  - et al.
- 2023
- ACS Fall 2023
Hydrogen bond vs cationic activation: Exploring next generation design motifs for ROP organocatalysts
- - Jia Zhang
  - Caleb Jadrich
  - et al.
- 2023
- ACS Fall 2023
Lab automation, data modeling, and AI agents for accelerated catalyst discovery
- - Nathaniel Park
  - Matteo Manica
  - et al.
- 2023
- ACS Fall 2023
Topology-driven pre-training for robust molecular property prediction models
- - Aldo Guzmán-Sáenz
  - Sanjoy Dey
  - et al.
- 2023
- ACS Fall 2023
Graph-based 3D Generative Small-Molecule Modeling Targeting for Multi Proteins with Enhanced Binding Compatibility
- - Seung Gu Kang
  - Jeff Weber
  - et al.
- 2023
- ACS Fall 2023
Enhancing Molecular Properties Prediction through Multi-Stage Causal Feature Selection
- - Eduardo Almeida Soares
  - Karen Fiorella Aquino Gutierrez
  - et al.
- 2023
- ACS Fall 2023
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
Machine Guided Discovery of Novel Carbon Capture Solvents
- - Theodore Van Kessel
  - Flaviu Cipcigan
  - et al.
- 2023
- ACS Fall 2023
Potential pitfalls in the use of quantum computing hardware-efficient Ansatze in electronic structure theory
- - Ruhee D'cunha
  - Mario Motta
  - et al.
- 2023
- ACS Fall 2023
Unveiling the Role of Hydrophobic Lipid Bilayer for Membrane Protein Folding Stability and Function
- - Seung Gu Kang
  - Shaima Muhammednazaar
  - et al.
- 2023
- ACS Fall 2023