Publications

25 results at ACS Fall 2025

Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- 2025
- ACS Fall 2025
How Defects Freeze Ripples in 2D Materials
- - Fabian Thiemann
  - Camille Scalliet
  - et al.
- 2025
- ACS Fall 2025
Reducing the quantum resource requirements for simulating molecules: Generalized entanglement forging
- - Tanvi Gujarati
  - Ieva Liepuoniute
  - et al.
- 2025
- ACS Fall 2025
Improved sample-based quantum diagonalization via randomized Hamiltonian simulation
- - Max Rossmannek
  - Samuele Piccinelli
- 2025
- ACS Fall 2025
Investigating the role of activation in CO2 and N2 adsorption in Flexible MOFs
- - Geisa Lima
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
AI-driven prediction of monoclonal antibody binding and activity against influenza A virus
- - Michal Ozery-Flato
  - Ella Barkan
  - et al.
- 2025
- ACS Fall 2025
Vibrational analysis of gas adsorption in metal-organic frameworks
- - Pamela Costa Carvalho
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Improving Polymer Property Predictions with Geometric Information in Equivariant Graph Neural Networks
- - Ronaldo Giro
  - Thiago Reschutzegger
  - et al.
- 2025
- ACS Fall 2025
Force-free molecular dynamics for fast and accurate long-timescale simulations
- - Fabian Thiemann
  - Thiago Reschutzegger
  - et al.
- 2025
- ACS Fall 2025
Pan-Target Generation and Validation of Antibody Sequences Driven by an Iterative, Multimodal Foundation Model AI Approach
- - Jeff Weber
- 2025
- ACS Fall 2025