Enhanced MPSM3 for Applications to Quantum Biological Simulations
- A.V. Pozdneev
- Valéry Weber
- et al.
- 2016
- SC 2016
Conference paper
Publications
148 results for Teodoro Laino
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
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
PaperShedding light on lithium/air batteries using millions of threads on the BG/Q supercomputer
- Valery Weber
- Costas Bekas
- et al.
- 2014
- IPDPS 2014
Conference paperSolid-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
PaperSignificant substituent effect on the anomerization of pyranosides: Mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer
- Shino Manabe
- Hiroko Satoh
- et al.
- 2013
- Chemistry - A European Journal
PaperChemical reactivity of aprotic electrolytes on a solid Li2O 2 surface: Screening solvents for Li-air batteries
- 2013
- New Journal of Physics
PaperImproved coarse-grained model for molecular-dynamics simulations of water nucleation
- Federico Zipoli
- Teodoro Laino
- et al.
- 2013
- Journal of Chemical Physics
Paper