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- Filippo Galimberti, Simona Sanvito, Chiara Braschi, L. Boitani
- Behavioral Ecology and Sociobiology
- 2007

Reproductive effort is a key parameter of life history because it measures the resources allocated to reproduction at the expense of growth and maintenance. Male reproductive effort always had a minor role with respect to female effort both in the development of theories and in field research. Elephant seals are an ideal subject for reproductive effort… (More)

- Claire Toher, Alessio Filippetti, Simona Sanvito, Kieron Burke
- Physical review letters
- 2005

All density-functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction (SIC) opens… (More)

- Claire Toher, Simona Sanvito
- Physical review letters
- 2007

Density-functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. As a consequence, insulating molecules in weak contact with metallic electrodes erroneously form highly conducting junctions. Here we present a fully self-consistent and still computationally undemanding… (More)

Accurate long-term series of demographic data are available for most populations of southern elephant seals. However, research on the elephant seals of the Falkland Islands began only recently, and information for an accurate forecasting of the future of this population is lacking. In this paper we present data on the current status of the population and… (More)

Population differentiation in environments without well-defined geographical barriers represents a challenge for wildlife management. Based on a comprehensive database of individual sighting records (1988-2009) of blue whales from the winter/calving Gulf of California, we assessed the fine-scale genetic and spatial structure of the population using… (More)

- Andrea Droghetti, Dario Alfè, Simona Sanvito
- The Journal of chemical physics
- 2012

Octahedral Fe(2+) molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an exchange-correlation functional able to account accurately for the energetic of the various possible spin-states has not been identified… (More)

- Akinlolu Akande, Simona Sanvito
- The Journal of chemical physics
- 2007

The approximate atomic self-interaction correction (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation functionals. ASIC total energy calculations are mapped onto a Heisenberg pairwise interaction and the exchange constants J… (More)

- Nadjib Baadji, Simona Sanvito
- Physical review letters
- 2012

The electronic origin of a large resistance change in nanoscale junctions incorporating spin-crossover molecules is demonstrated theoretically by using a combination of density functional theory and the nonequilibrium Green's function method for quantum transport. At the spin-crossover phase transition, there is a drastic change in the electronic gap… (More)

- Chaitanya Das Pemmaraju, Simona Sanvito
- Physical review letters
- 2005

In view of recent experimental reports of unexpected ferromagnetism in HfO(2) thin films, we carried out first-principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of intrinsic point defects. Ab initio electronic structure calculations using density functional theory show that isolated cation… (More)

- Fernando Iikawa, M. J. S. P. Brasil, +6 authors Simona Sanvito
- Physical review letters
- 2005

We present a systematic experimental and theoretical study of the first-order phase transition of epitaxially grown MnAs thin films under biaxial tensile stress. Our results give direct information on the dependence of the phase-transition temperature of MnAs films on the lattice parameters. We demonstrate that an increase of the lattice constant in the… (More)