We discuss the phenomenon of physical aging in a well studied atomic model liquid, a binary mixture of particles interacting with Lennard-Jones potentials. We put emphasis on the different dynamical behaviours of the model as well as on the relations between the experimental and numerical timescales. The physics of aging is discussed within a well characterized thermodynamic framework, based on...

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

There is considerable current interest in using molecular materials to influence the surface potential of semiconductor devices for nanoelectronic and sensing applications. We present experimental capacitance-voltage results showing that systematic Schottky barrier height modulation can be achieved using dipolar molecular layers in gold-molecule-silicon devices. A computational methodology that...

The photodissociation of HCl in solid Ar is studied by non-adiabatic Molecular Dynamics simulations, based on a surface-hopping treatment of transitions between different electronic states. The relevant 12 potential energy surfaces and the non-adiabatic interactions between them were generated by a Diatomics-in-Molecules ~DIM! approach, which incorporated also spin-orbit coupling. The focus of ...

In this work, mid-infrared (mid-IR), far-IR, and Raman spectra are presented for the distinct (meta)stable phases of the flexible metal-organic framework MIL-53(Al). Static density functional theory (DFT) simulations are performed, allowing for the identification of all IR-active modes, which is unprecedented in the low-frequency region. A unique vibrational fingerprint is revealed, resulting f...