Publications

This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.

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396 results for Accelerated Discovery

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