Ab initio approach to the structure and dynamics of metallofullerenes
- W. Andreoni
- A. Curioni
- 1998
- Applied Physics A: Materials Science and Processing
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
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
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
Exohedral hydrogen chemisorption on a carbon nanotube: The clustering effect
- Wanda Andreoni
- Alessandro Curioni
- et al.
- 2011
- Journal of Physical Chemistry C
CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics
- Fabio Pietrucci
- Guido Gerra
- et al.
- 2010
- Applied Physics Letters
Ta2 O5 polymorphs: Structural motifs and dielectric constant from first principles
- Wanda Andreoni
- Carlo A. Pignedoli
- 2010
- Applied Physics Letters
Water 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
Adsorption 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
Atomic wavefunction initialization in ab initio molecular dynamics using distributed Lanczos
- C. Bekas
- A. Curioni
- et al.
- 2008
- Parallel Computing
The binding domain of the HMGB1 inhibitor carbenoxolone: Theory and experiment
- Luca Mollica
- Alessandro Curioni
- et al.
- 2008
- Chemical Physics Letters