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
Paper
Publications
620 results for Accelerated Discovery
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
PaperUnraveling the Interaction Mechanism between Amidoxime Groups and Vanadium Ions at Various pH Conditions
- Olga Nibel
- Marta Bon
- et al.
- 2017
- Journal of Physical Chemistry C
PaperFirst Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD
- Valery Weber
- Cristiano Malossi
- et al.
- 2016
- ISC 2016
Conference paperEnhanced MPSM3 for Applications to Quantum Biological Simulations
- A.V. Pozdneev
- Valéry Weber
- et al.
- 2016
- SC 2016
Conference paperCharacterization 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
PaperPredicting Drug-Drug Interactions Through Similarity-Based Link Prediction Over Web Data
- Achille Fokoue
- Oktie Hassanzadeh
- et al.
- 2016
- WWW 2016
Demo paperSemiempirical Molecular Dynamics (SEMD) I: Midpoint-Based Parallel Sparse Matrix-Matrix Multiplication Algorithm for Matrices with Decay
- Valéry Weber
- Teodoro Laino
- et al.
- 2015
- JCTC
PaperComputational 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
PaperThe adaptive buffered force QM/MM method in the CP2K and amber software packages
- Letif Mones
- A. Jones
- et al.
- 2015
- Journal of Computational Chemistry
Paper