1. You are here:  
  2. Home
  3. Tempism
  4. Analysis
  5. Climatic Chamber
  6. Research
  7. Tempism
  8. Modelling

Hot-phonon dynamics

 

Hot-phonon dynamics

Emmanuele Cappelluti  - emmanuele.cappelluti@ism.cnr.it

 

Modeling of hot-phonon dynamics in metals

 

CASE STUDIES

  • Baldini, E. et al.
    Real-Time Observation of Phonon-Mediated σ-π  Interband Scattering in MgB2
    Phys. Rev. Lett. 2017, 119, 097002
  • Novko, D. et al
    Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling
    Phys. Rev. Lett. 2020, 124, 077001

 

Molecular Dynamics & Reverse Monte Carlo of amorphous systems

 

Molecular Dynamics & Reverse Monte Carlo of amorphous systems

Alessandro Triolo  - alessandro.triolo@ism.cnr.it

 

Classical Molecular Dynamics and X-ray/Neutron scattering driven Reverse Monte Carlo on amorphous systems (typically molecular or ionic liquids). Structural and dynamic properties are extracted at atomistic level from simulations conducted on in house hardware, based on experimental diffraction data obtained either in house or at Large Scale Facilities.

 

CASE STUDIES

  • O. Russina, F. Lo Celso, N.V. Plechkova, A. Triolo
    Emerging Evidences of Mesoscopic-Scale Complexity in Neat Ionic Liquids and Their Mixtures
    J. Phys. Chem. Letters, 2017, 8, 1197
     
  • Triolo, A. Lo Celso, F. Russina, O.
    Structural Features of beta-Cyclodextrin Solvation in the Deep Eutectic Solvent, Reline
    J. Phys. Chem. B, 2020, 124, 2652

 

Quantum Reactive Scattering

 

Quantum Reactive Scattering

Dario De Fazio  - dario.defazio@ism.cnr.it

 
  • Quantum reactivity in ultra-cold conditions.
     
  • Non-adiabatic wave packet dynamics.
     
  • Hyperspherical ab-initio dynamical methods.
 

CASE STUDIES

  • D. De Fazio, V. Aquilanti. S. Cavalli
    Benchmark Quantum kinetics at Low Temperature toward Absolute zero and role of the entrance channel wells on tunneling, virtual states and resonances: the F+HD reaction
    J. Phys. Chem. A 2020, 124, 12
  • D. De Fazio, V.Aquilanti, S. Cavalli 
    Quantum dynamics and kinetics of the F+H2 and F+D2  Reactions at Low and Ultra-Low Temperatures
    Frontiers in Chemistry 2019, 7, 328
  • D. De Fazio, A. Aguado, C. Petrongolo
    Non-adiabatic Quantum Dynamics of the disociative charge transfer He+ + H2 → He + H+ + H  
    Frontiers in Chemistry 2019, 7, 24

 
  English (UK)

Main Menu (en-GB)

We use cookies essential for the functioning of the site. You can decide for yourself whether or not to allow cookies. Please note that if you refuse them, you may not be able to use all of the site's features.
Ok Decline
More information