Subgrapher: visual fingerprinting of chemical structures
- Lucas Morin
- Gerhard Ingmar Meijer
- et al.
- 2025
- Journal of Cheminformatics
Publications
15 results for Valéry Weber
MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures
- Lucas Morin
- Valéry Weber
- et al.
- 2025
- CVPR 2025
PatCID: an open-access dataset of chemical structures in patent documents
- Lucas Morin
- Valéry Weber
- et al.
- 2024
- Nature Communications
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- Thomas D. Kühne
- Marcella Iannuzzi
- et al.
- 2020
- Journal of Chemical Physics
Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials
- Tobias Binninger
- Aris Marcolongo
- et al.
- 2020
- Journal of Materials Chemistry A
Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors
- Federico Zipoli
- M. Hijazi
- et al.
- 2018
- IBM J. Res. Dev
Enhanced MPSM3 for Applications to Quantum Biological Simulations
- A.V. Pozdneev
- Valéry Weber
- et al.
- 2016
- SC 2016
Importance of Hydrophilic Hydration and Intramolecular Interactions in the Thermodynamics of Helix-Coil Transition and Helix-Helix Assembly in a Deca-Alanine Peptide
- Dheeraj S. Tomar
- Valéry Weber
- et al.
- 2015
- Journal of Physical Chemistry B
Semiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay
- Valéry Weber
- Teodoro Laino
- et al.
- 2015
- JCTC
Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium-Sulfur Batteries
- Valéry Weber
- Teodoro Laino
- et al.
- 2015
- Journal of Physical Chemistry C