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Physics of Solid and Liquid Alkali Halide Surfaces Near the Melting Point
T. Zykova-Timan, D. Ceresoli, U. Tartaglino +1
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surfac…
The NaCl(100) Surface: Why Does it Not Melt?
T. Zykova-Timan, U. Tartaglino, D. Ceresoli +1
The high temperature surface properties of alkali halide crystals are very unusual. Through molecular dynamics simulations based on Tosi-Fumi potentials, we predict that crystallin…
Raman Tensor Calculation for Magnesium Phthalocyanine
Jaroslav Tobik, Erio Tosatti
We present ab-initio density functional (DFT) calculations of the vibrational spectra of neutral Magnesium phthalocyanine (MgPc) molecule and of its Raman scattering intensities.
Exciton self-trapping in bulk polyethylene
D. Ceresoli, M. C. Righi, E. Tosatti +3
We studied theoretically the behavior of an injected electron-hole pair in crystalline polyethylene. Time-dependent adiabatic evolution by ab-initio molecular dynamics simulations…