Disproving a silicon analog of an alkyne with the aid of topological analyses of the electronic structure and ab initio molecular dynamics calculations
- Carlo A. Pignedoli
- Alessandro Curioni
- et al.
- 2005
- ChemPhysChem
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110 results for Wanda Andreoni
Enhancing the accuracy of virtual screening: Molecular dynamics with quantum-refined force fields
- Alessandro Curioni
- Tiziana Mordasini
- et al.
- 2005
- J. Comput. Aided Mol. Des.
Broken inter-C 60 bonds as the cause of magnetism in polymeric C 60: A density functional study using C 60 dimers
- Jordi Ribas-Ariño
- Alessandro Curioni
- et al.
- 2005
- Journal of Physical Chemistry A
Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis
- Salomon R. Billeter
- Alessandro Curioni
- et al.
- 2003
- Computational Materials Science
The elusiveness of coffee aroma: New insights from a non-empirical approach
- Lindsey J. Munro
- Alessandro Curioni
- et al.
- 2003
- Journal of Agricultural and Food Chemistry
Decanethiols on gold: The structure of self-assembled monolayers unraveled with computer simulations
- Dominik Fischer
- Alessandro Curioni
- et al.
- 2003
- Langmuir
The binding mode of progesterone to its receptor deduced from molecular dynamics simulations
- Tiziana Mordasini
- Alessandro Curioni
- et al.
- 2003
- ChemBioChem
Why do divalent metal ions either promote or inhibit enzymatic reactions? The case of BamHI restriction endonuclease from combined quantum-classical simulations
- Tiziana Mordasini
- Alessandro Curioni
- et al.
- 2003
- Journal of Biological Chemistry
Chemisorption on small clusters: Can vertical detachment energy measurements provide chemical information? H on Au as a case study
- Dominik Fischer
- Wanda Andreoni
- et al.
- 2002
- Chemical Physics Letters
Size dependence of the structural properties of transition-metal aggregates from an empirical interatomic potential scheme
- Louis Marville
- Wanda Andreoni
- 2002
- Journal of Physical Chemistry