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
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122 results for Alessandro Curioni
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
Image distortions of a partially fluorinated hydrocarbon molecule in atomic force microscopy with carbon monoxide terminated tips
- Nikolaj Moll
- Bruno Schuler
- et al.
- 2014
- Nano Letters
Characterizing and understanding divalent adsorbates on carbon nanotubes with ab initio and classical approaches: Size, chirality, and coverage effects
- Jaap M H. Kroes
- Fabio Pietrucci
- et al.
- 2014
- JCTC
Changing computing paradigms towards power efficiency
- Pavel Klavík
- A. Cristiano I. Malossi
- et al.
- 2014
- Philos. Trans. R. Soc. A
Near-surface controls on the composition of growing crystals: Car-Parrinello molecular dynamics (CPMD) simulations of Ti energetics and diffusion in alpha quartz
- Nicholas A. Lanzillo
- E.B. Watson
- et al.
- 2014
- Geochimica et Cosmochimica Acta
Solid-state electrolytes: Revealing the mechanisms of Li-Ion conduction in tetragonal and cubic LLZO by first-principles calculations
- Katharina Meier
- Teodoro Laino
- et al.
- 2014
- Journal of Physical Chemistry C
Reactive potential for the study of phase-change materials: GeTe
- Federico Zipoli
- Alessandro Curioni
- 2013
- New Journal of Physics
Chemical reactivity of aprotic electrolytes on a solid Li2O 2 surface: Screening solvents for Li-air batteries
- 2013
- New Journal of Physics
Improved coarse-grained model for molecular-dynamics simulations of water nucleation
- Federico Zipoli
- Teodoro Laino
- et al.
- 2013
- Journal of Chemical Physics