Biomedical subjects

Elisa Molinari

Publications and source records attributed to Elisa Molinari.

11 recordsLinked to original sources

PubMed2006

Water effects on electron transfer in azurin dimers.

Recent experimental and theoretical analyses indicate that water molecules between or near redox partners can significantly affect their electron-transfer (ET) properties. Here, we study the effects of intervening water molecules on the electron self-exchange reaction of azurin (Az) by using a newly developed ab-initio method to calculate transfer integrals between molecular sites. We show that the insertion of water molecules in the gap between the copper active sites of Az dimers slows down the exponential decay of the ET rates with the copper-to-copper distance. Depending on the distance between the redox sites, water can enhance or suppress the electron-transfer kinetics. We show that this behavior can be ascribed to the simultaneous action of two competing effects: the electrostatic interaction of water with the protein subsystem and its ability to mediate ET coupling pathways.

Azurin↗

PubMed2005

Evidence of correlation in spin excitations of few-electron quantum dots.

We report inelastic light scattering measurements of spin and charge excitations in nanofabricated AlGaAs/GaAs quantum dots with few electrons. A narrow spin excitation peak is observed and assigned to the intershell triplet-to-singlet monopole mode of dots with four electrons. Configuration-interaction theory provides precise quantitative interpretations that uncover large correlation effects that are comparable to exchange Coulomb interactions.

Journal Article↗

PubMed2005

Dark-state luminescence of macroatoms at the near field.

We theoretically analyze the optical near-field response of a semiconductor macroatom induced by local monolayer fluctuations in the thickness of a semiconductor quantum well, where the large active volume results in a strong enhancement of the light-matter coupling. We find that in the near-field regime bright and dark excitonic states become mixed, opening new channels for the coupling to the electromagnetic field. As a consequence, ultranarrow luminescence lines appear in the simulated two-photon experiments, corresponding to very long lived excitonic states, which undergo Stark shift and Rabi splitting at relatively small field intensities.

Journal Article↗

PubMed2005

Reduced electron relaxation rate in multielectron quantum dots.

We use a configuration-interaction approach and the Fermi golden rule to investigate electron-phonon interaction in multielectron quantum dots. Lifetimes are computed in the low-density, highly correlated regime. We report numerical evidence that electron-electron interaction generally leads to reduced decay rates of excited electronic states in weakly confined quantum dots, where carrier relaxation is dominated by the interaction with longitudinal acoustic phonons.

Journal Article↗

PubMed2005

An integrated environment for plastic surgery support: building virtual patients, simulating interventions, and supporting intraoperative decisions.

In the last decade a number of environments for Computer Supported Plastic Surgery have been presented. Nevertheless, an overall approach for training and intraoperative support is still missing or has not been widely exploited yet. We developed a fully integrated system which allows surgical simulation, planning, and support for computer-guided plastic surgery procedures starting from image acquisition to final intraoperative assistance. The system also provides the user with a radiological workstation able to analyse patient medical images and case studies, with advanced bidimensional and three dimensional image processing functionalities. We intend to demonstrate that such a platform can be built at an affordable cost. The radiological workstation is capable of supporting radiologists and surgeons in real patient case studies and the simulation workstation may be adopted by plastic surgeons in teaching and training of complex surgical planning. Moreover, results of simulation can be used in the operating room with a relatively high benefit in terms of improved accuracy, reduction of surgical risks, and decrease in training costs.

Decision Support Techniques↗

PubMed2005

Simulation of the biomechanical behavior of the skin in virtual surgical applications by finite element method.

The objective of this study was to develop a software application that is able to support plastic surgeons interested in applying simulations and soft tissue modeling during presurgical planning activities. By using our user-friendly interface and force-displacement graphs, users can analyze scalp skin behaviors when subjected to stress. Users can 1) determine the dynamic of a general point of scalp skin after the application of a specific force, 2) predict the force needed for displacement of a point, and 3) study the deformation of all the points of the entire scalp based on the force applied. Results showed how users are able to manipulate and analyze mechanical behaviors on a mechanical model rather than on a pure geometric qualitative physiological model. The entire application was developed on a Silicon Graphics workstation.

Animals↗

PubMed2004

Excitons in carbon nanotubes: an ab initio symmetry-based approach.

The optical absorption spectrum of the carbon (4,2) nanotube is computed using an ab initio many-body approach which takes into account excitonic effects. We develop a new method involving a local basis set which is symmetric with respect to the screw-symmetry of the tube. Such a method has the advantages of scaling faster than plane-wave methods and allowing for a precise determination of the symmetry character of the single-particle states, two-particle excitations, and selection rules. The binding energy of the lowest, optically active states is approximately 0.8 eV. The corresponding exciton wave functions are delocalized along the circumference of the tube and localized in the direction of the tube axis.

Journal Article↗

PubMed2003

High-finesse optical quantum gates for electron spins in artificial molecules.

A doped semiconductor double-quantum-dot molecule is proposed as a qubit realization. The quantum information is encoded in the electron spin, thus benefiting from the long relevant decoherence times; the enhanced flexibility of the molecular structure allows one to map the spin degrees of freedom onto the orbital ones and vice versa and opens the possibility for high-finesse (conditional and unconditional) quantum gates by means of stimulated Raman adiabatic passages.

Journal Article↗

PubMed2003

Electronic properties of polymer crystals: the effect of interchain interactions.

We present a theoretical study of the transport parameters in a prototype conjugated-polymer, poly-para-phenylenevinylene, in two different possible crystalline packings. Our analysis is performed through density-functional electronic structure calculations, and allows one to obtain the fundamental parameters describing charge transport. The transfer integrals are found to be a crucial quantity to appreciate the effects of crystalline aggregation on conduction properties: our results indicate that interchain interactions can be viewed as a tunable parameter for the design of efficient electronic devices based on organic materials.

Journal Article↗

PubMed2002

Solid state effects on exciton states and optical properties of PPV.

We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing. In order to obtain results for excitonic energies and real-space wave functions we explicitly include electron-hole interaction within the density-matrix formalism. We find that the details of crystalline arrangement crucially affect the optical properties, leading to a richer exciton structure and opening nonradiative decay channels. This has implications for the optical activity and optoelectronic applications of polymer films.

Journal Article↗

PubMed2002

Biomolecular electronic devices based on self-organized deoxyguanosine nanocrystals.

We report on a new class of hybrid electronic devices based on a DNA nucleoside (deoxyguanosine lipophilic derivative) whose assembled polymeric ribbons interconnect a submicron metallic gate. The device exhibits large conductivity at room temperature, rectifying behavior and strong current-voltage hysteresis. The transport mechanism through the molecules is investigated by comparing films with different self-assembling morphology. We found that the main transport mechanism is connected to pi-pi interactions between guanosine molecules and to the formation of a strong dipole along ribbons, consistently with the results of our first-principles calculations.

Crystallization↗