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
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77 results for Michele Parrinello
Temperature and segregation effects in alkali-metal microclusters from ab initio molecular dynamics simulations
- P. Ballone
- W. Andreoni
- et al.
- 2007
- EPL
Si(111): (2x1) reconstruction and surface phonons from ab-initio molecular dynamics
- F. Ancilotto
- W. Andreoni
- et al.
- 2007
- Physica Scripta
Density-Functional-Theory-Based Molecular Dynamics Study of 1, 3, 5-Trioxane and 1, 3-Dioxolane Protolysis
- Alessandro Curioni
- Wanda Andreoni
- et al.
- 2002
- JACS
Density functional theory-based molecular dynamics simulation of acid-catalyzed chemical reactions in liquid trioxane
- Alessandro Curioni
- Michiel Sprik
- et al.
- 1997
- JACS
Self-assembled peptide nanotubes from first principles
- Paolo Carloni
- Wanda Andreoni
- et al.
- 1997
- Physical Review Letters
Ab initio molecular dynamics of ion solvation. The case of Be2+ in water
- Dominik Marx
- Michiel Sprik
- et al.
- 1997
- Chemical Physics Letters
Ionic diffusion in a ternary superionic conductor: An Ab initio molecular dynamics study
- Steffen Wengert
- Reinhard Nesper
- et al.
- 1996
- Physical Review Letters
Nonempirical calculations of a hydrated RNA duplex
- Jürg Hutter
- Paolo Carloni
- et al.
- 1996
- JACS
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals
- Michiel Sprik
- Jürg Hutter
- et al.
- 1996
- Journal of Chemical Physics