Characterizing and understanding divalent adsorbates on carbon nanotubes with ab initio and classical approaches: Size, chirality, and coverage effects
- Jaap M H. Kroes
- Fabio Pietrucci
- et al.
- 2014
- JCTC
Paper
Publications
110 results for Wanda Andreoni
Atomic oxygen chemisorption on carbon nanotubes revisited with theory and experiment
- Jaap M. H. Kroes
- Fabio Pietrucci
- et al.
- 2013
- Journal of Physical Chemistry C
PaperLarge-scale simulations of a-Si:H: The origin of mdgap sates rvisited
- P.A. Khomyakov
- Wanda Andreoni
- et al.
- 2011
- Physical Review Letters
PaperExohedral hydrogen chemisorption on a carbon nanotube: The clustering effect
- Wanda Andreoni
- Alessandro Curioni
- et al.
- 2011
- Journal of Physical Chemistry C
PaperCdTe surfaces: Characterizing dynamical processes with first-principles metadynamics
- Fabio Pietrucci
- Guido Gerra
- et al.
- 2010
- Applied Physics Letters
PaperTa2 O5 polymorphs: Structural motifs and dielectric constant from first principles
- Wanda Andreoni
- Carlo A. Pignedoli
- 2010
- Applied Physics Letters
PaperWater adsorption at a sodium smectite clay surface: An ab initio study of the first stage
- Pascal Clausen
- Wanda Andreoni
- et al.
- 2009
- Journal of Physical Chemistry C
PaperAdsorption of low-molecular-weight molecules on a dry clay surface: an ab initio study
- Pascal Clausen
- Wanda Andreoni
- et al.
- 2009
- Journal of Physical Chemistry C
PaperAtomic wavefunction initialization in ab initio molecular dynamics using distributed Lanczos
- C. Bekas
- A. Curioni
- et al.
- 2008
- Parallel Computing
PaperThe binding domain of the HMGB1 inhibitor carbenoxolone: Theory and experiment
- Luca Mollica
- Alessandro Curioni
- et al.
- 2008
- Chemical Physics Letters
Paper