Publications

This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.

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110 results for Wanda Andreoni

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
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