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Novel/Advanced Phenomena and Theory

The research activity along this topic is devoted to explore and to model new phenomena in the frontiers of physics and chemistry. Examples of this line are: i) the modelling of structural and dynamic properties at atomistic level using simulations conducted on in-house hardware, based on Classical Molecular Dynamics and X-ray/Neutron scattering driven Reverse Monte Carlo; ii) the modelling of generation of hot-phonons by ultrafast pump-probe experiments in complex materials; iii) the study of quantum reactivity in ultra-cold conditions using non-adiabatic wave packet dynamics and hyperspherical ab-initio dynamical methods.

Molecular Dynamics & Reverse Monte Carlo of amorphous systems Hot-phonon dynamics Quantum Reactive Scattering

Materials

The ISM Theory and Simulation Laboratory has acquired specific expertise in several fields of technological interest and materials-driven research. This involves application of the technical skills and know-how described in Simulation and Analysis to systems of interest to the Institute or to our many collaboration partners, or simply by facing new challenges in material science. Topics range from crystalline, amorphous and defected materials through to soft matter, nanostructures and molecular systems. These include, but are not limited to, dilute magnetic semiconductors; hydrogen-doped crystals; surfaces, organic and inorganic interfaces, 2D and layered materials; amorphous (hydr)oxides; photonic crystals of unidimensional isotropic/uniaxial lattices; and superconductors

Defects in bulk materials Dilute magnetic semiconductors Hydrogen in semiconductors Amorphous (hydr)oxides Superconductors Photonic crystals: unidimensional isotropic/uniaxial lattices Surface & interface growth 2D and layered materials Molecular systems

Simulation and analysis

This activity of the Simulation & theory laboratory involves numerous researchers, interested in theoretical studies as valid support in the analysis and understanding of experimental results.
Theoretical studies can be applied to photoemission spectroscopy, core spectroscopy (reproducing XPS spectra), to RAMAN, IR, TR-ARPES spectroscopy and to surface spectroscopies (reproducing optical and electronic properties of materials).
The use of different calculation methods allows obtaining useful and comparable information with experimental results: the ability to relate theoretical calculations with experiments is the common element within the laboratory activity. The research products highlight the most varied applications and the laboratory's ability to fit into ever-changing areas.

Photoemission spectroscopies Core Spectroscopies Photofragmentation appearance energy and reaction path Electron dynamics, time resolved ARPES & absorption Linear optical and energy loss spectroscopies Raman and IR Phonon spectroscopy Surface spectroscopies Magneto-Optics Spin dynamics & time resolved magneto optics Magnetic anisotropy

Special

Analysis and Simulation

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