Prediction of chemical reaction yields using deep learning
- Philippe Schwaller
- Alain C. Vaucher
- et al.
- 2021
- Machine Learning: Science and Tech.
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129 results for Teodoro Laino
Exploring chemical space using natural language processing methodologies for drug discovery
- Hakime Öztürk
- Arzucan Özgür
- et al.
- 2020
- Drug Discovery Today
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
Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations
- Matthieu Mottet
- Aris Marcolongo
- et al.
- 2019
- Physical Review Materials
Data-driven Chemical Reaction Prediction and Retrosynthesis
- Vishnu H. Nair
- Philippe Schwaller
- et al.
- 2019
- Chimia
Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors
- Federico Zipoli
- M. Hijazi
- et al.
- 2018
- IBM J. Res. Dev
Revealing the role of phosphoric acid in all-vanadium redox flow batteries with DFT calculations and: In situ analysis
- Fabio Jonas Oldenburg
- Marta Bon
- et al.
- 2018
- Physical Chemistry Chemical Physics
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
- Ali Kachmar
- Marcelo Carignano
- et al.
- 2017
- ChemSusChem
Characterization of Vanadium Species in Mixed Chloride-Sulfate Solutions: An Ab Initio Metadynamics Study
- Marta Bon
- Teodoro Laino
- et al.
- 2016
- Journal of Physical Chemistry C
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