Calculation of nonadiabatic couplings in density-functional theory
- Salomon R. Billeter
- Alessandro Curioni
- 2004
- Journal of Chemical Physics
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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122 results for Alessandro Curioni
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
N-type organic thin-film transistor with high field-effect mobility based on a N,N′-dialkyl-3,4,9,10-perylene tetracarboxylic diimide derivative
- Patrick R. L. Malenfant
- Christos D. Dimitrakopoulos
- et al.
- 2002
- Applied Physics Letters
Studies in the assessment of folding quality for protein modeling and structure prediction
- Barry Robson
- Tiziana Mordasini
- et al.
- 2002
- Journal of Proteome Research
Blue Gene: A vision for protein science using a petaflop supercomputer
- F.E. Allen
- G. Almasi
- et al.
- 2001
- IBM Systems Journal