First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD
- Valery Weber
- Cristiano Malossi
- et al.
- 2016
- ISC 2016
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507 results for Accelerated Discovery
Enhanced MPSM3 for Applications to Quantum Biological Simulations
- A.V. Pozdneev
- Valéry Weber
- et al.
- 2016
- SC 2016
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
Predicting Drug-Drug Interactions Through Similarity-Based Link Prediction Over Web Data
- Achille Fokoue
- Oktie Hassanzadeh
- et al.
- 2016
- WWW 2016
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