Publications

538 results for Accelerated Discovery

Unraveling 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
First Experiences with ab initio Molecular Dynamics on OpenPOWER: The Case of CPMD
- - Valery Weber
  - Cristiano Malossi
  - et al.
- 2016
- ISC 2016
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