Publications

43 results at 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
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
Quantum computing study of molecular properties treating nuclear quantum effects
- - Yukio Kawashima
  - Tanvi Gujarati
  - et al.
- 2023
- ACS Fall 2023
Automatic structure elucidation from NMR spectra
- - Marvin Alberts
  - Federico Zipoli
  - et al.
- 2023
- ACS Fall 2023
Seeing the unseen: leveraging vision models to extract digital fingerprints of complex liquids
- - Gianmarco Gabrieli
  - Matteo Manica
  - et al.
- 2023
- ACS Fall 2023
PatCID: Large-scale chemical-structure database from images in patent documents
- - Ingmar Meijer
  - Valery Weber
  - et al.
- 2023
- ACS Fall 2023
Utilizing domain-specific languages as a tools for enabling AI-guided materials design
- - Nathaniel Park
- 2023
- ACS Fall 2023