The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of
intense activity over the last two decades. The significant increase in computational …

IR and Raman frequency shifts have been reported for numerous probes of enzyme
transition states, leading to diverse interpretations. In the case of the model enzyme …

The ongoing integration of quantum chemistry, statistical mechanics, and artificial
intelligence is paving the route toward more effective and accurate strategies for the …

Vibrational analysis in solution and the theoretical determination of infrared and Raman
spectra are of key importance in many fields of chemical interest. Vibrational band dynamics …

This paper reports the adsorptive behavior of the 4-mercaptopyridine (4MPy) molecule
soaked in gold nanoparticles (AuNPs) that remain embedded in the bilayer Langmuir …

In this study, a polyurethane/hindered phenol system was prepared as a melt in order to
study the yet unclear mechanism of the formation of hydrogen bonds (H-bonds) in …

Proxima is a molecular perception library designed with a double purpose: to be used with
immersive molecular viewers (thus providing any required feature not supported by third …

Modern, nonlinear, time-resolved spectroscopic techniques have opened new doors for
investigating the intriguing but complex world of photoinduced ultrafast out-of-equilibrium …

Extensive benchmarks of exchange-correlation functionals on real X-ray resolved
nanoclusters have been carried out and reported here for the first time. The systems …

The detailed interpretation of time-resolved spectroscopic signals in terms of the molecular
rearrangement during a photoreaction or a photophysical event is one of the most important …