Publications

26944 results for Science

Hybrid quantum-classical simulation of periodic materials
- - Rodrigo Neumann Barros Ferreira
  - Alan Duriez
  - et al.
- 2025
- ACS Fall 2025
Talk
From Spectra to Structure: AI-Powered 31P-NMR Interpretation
- - Marvin Alberts
  - Nina Hartrampf
  - et al.
- 2025
- ACS Fall 2025
Talk
Investigating the role of activation in CO2 and N2 adsorption in Flexible MOFs
- - Geisa Lima
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
Raman Spectrum Prediction from Crystallographic Information with Graph Neural Networks
- - Ademir Ferreira Da Silva
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
Improved sample-based quantum diagonalization via randomized Hamiltonian simulation
- - Max Rossmannek
  - Samuele Piccinelli
- 2025
- ACS Fall 2025
Talk
How to generalize machine learning models to both canonical and non-canonical peptides
- - Raúl Fernández Díaz
  - Rodrigo Ochoa
  - et al.
- 2025
- ACS Fall 2025
Talk
Force-free molecular dynamics for fast and accurate long-timescale simulations
- - Fabian Thiemann
  - Thiago Reschutzegger
  - et al.
- 2025
- ACS Fall 2025
Talk
Vibrational analysis of gas adsorption in metal-organic frameworks
- - Pamela Costa Carvalho
  - Matheus Esteves Ferreira
  - et al.
- 2025
- ACS Fall 2025
Talk
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
Poster
Drug-target binding affinity prediction with docking pose physics
- - Marina Villacampa-fernandez
  - Raúl Fernández Díaz
  - et al.
- 2025
- ACS Fall 2025
Poster