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The possibility for helium-induced electronic transitions in a photo-excited atom is investigated using Ba+ excited to the 6p 2P state as a prototypical example. A diabatization scheme has been designed to obtain the necessary potential energy surfaces and ...
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...
The conformational free energy landscape of aspartic acid, a proteogenic amino acid involved in a wide variety of biological functions, was investigated as an example of the complexity that multiple rotatable bonds produce even in relatively simple molecul ...
The present study reports the photocatalytic degradation of aldehydes using TiO2 impregnated polyester (PES) and glass fiber (GFT)-TiO2 addressing the photocatalytic degradation aldehydes (air-solid interface). The PES-TiO2 optical absorption was determine ...
Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational speed of machin ...
We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab initio evaluation ...
Piezoelectric ceramics generate strain through the intrinsic piezoelectric effect, the motion of ferroelectric domain walls, or through field-induced phase transitions. The enhanced piezoelectric properties observed in morphotropic solid solutions arise fr ...
We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H ...
On-the-fly excited state molecular dynamics is a valuable method for studying non-equilibrium processes in excited states and is beginning to emerge as a mature approach much like its ground state counterparts. In contrast to quantum wavepacket dynamics me ...
We report zero-coverage reaction probabilities (S-0) for HCl dissociative adsorption on Au(111) obtained by the seeded molecular beam hot-nozzle method. For measurements at normal incidence with mean translational energies ranging from 0.94 to 2.56 eV (noz ...