Publications

26836 results for Science

Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- - Ademir Ferreira Da Silva
  - Matheus Esteves Ferreira
  - 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
Improving Polymer Property Predictions with Geometric Information in Equivariant Graph Neural Networks
- - Ronaldo Giro
  - Thiago Reschutzegger
  - et al.
- 2025
- ACS Fall 2025
Raman-spectroscopic evidence of CO2 adsorption in single MOF crystals
- - Matheus Esteves Ferreira
  - Geisa Lima
  - et al.
- 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
Hybrid quantum-classical simulation of periodic materials
- - Rodrigo Neumann Barros Ferreira
  - Alan Duriez
  - et al.
- 2025
- ACS Fall 2025
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO2 capture
- - Rodrigo Neumann Barros Ferreira
  - Yogesh Joshi
  - et al.
- 2025
- ACS Fall 2025
Drug-target binding affinity prediction with docking pose physics
- - Marina Villacampa-fernandez
  - Raúl Fernández Díaz
  - et al.
- 2025
- ACS Fall 2025
Leveraging multi-textual representation of molecules on a large encoder-decoder foundation models for materials
- - Victor Yukio Shirasuna
  - Emilio Ashton Vital Brazil
  - et al.
- 2025
- ACS Fall 2025
3rd TrustAI Workshop: Building Public Awareness and Engagement
- - Miriam Rateike
  - Brian Mboya
  - et al.
- 2025
- DLI 2025