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
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77 results for Michele Parrinello
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
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
Structural quantum effects and three-centre two-electron bonding in CH+5
- Dominik Marx
- Michele Parrinello
- 1995
- Nature
Nature of the conduction states in the metallic molecular crystal Li(NH3)4
- Jorge Kohanoff
- Francesco Buda
- et al.
- 1994
- Physical Review Letters
Ab Initio molecular dynamics with excited electrons
- Ali Alavi
- Jorge Kohanoff
- et al.
- 1994
- Physical Review Letters
Hydrolysis at stepped MgO surfaces
- Walter Langel
- Michele Parrinello
- 1994
- Physical Review Letters
Absence of metal clusters and appearance of new electron states in Na6C60
- Wanda Andreoni
- Paolo Giannozzi
- et al.
- 1994
- Physical Review Letters