Data-driven Chemical Reaction Prediction and Retrosynthesis
- Vishnu H. Nair
- Philippe Schwaller
- et al.
- 2019
- Chimia
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Semiempirical molecular dynamics (SEMD) simulations: Parameterization and validation for biological systems precursors
- Federico Zipoli
- M. Hijazi
- et al.
- 2018
- IBM J. Res. Dev
Accelerating molecular discovery through data and physical sciences: Applications to peptide-membrane interactions
- 2018
- Journal of Chemical Physics
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
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
The adaptive buffered force QM/MM method in the CP2K and amber software packages
- Letif Mones
- A. Jones
- et al.
- 2015
- Journal of Computational Chemistry
MDLab: AI frameworks for Carbon Capture and Battery Materials
- Bruce Elmegreen
- Hendrik Hamann
- et al.
- 2025
- Frontiers in Environmental Science