When an atom or molecule is exposed to a short intense laser pulse, electrons that were
removed at an earlier time may be driven back by the oscillating electric field of the laser to …

With the recent occurrence of the 30 th anniversary of the first quantum mechanical
continuum solvent code (Rinaldi D, Rivail JL (1973) Theor Chim Acta 32: 57), it seems like …

The fullerenes are the first “free-standing” elemental hollow cages identified by spectroscopy
experiments and synthesized in the bulk. Here, we report experimental and theoretical …

Progress on research in the field of molecules at cold and ultracold temperatures is reported
in this review. It covers extensively the experimental methods to produce, detect and …

The mid-infrared (IR) spectra of six large, irregular polycyclic aromatic hydrocarbons (PAHs)
with formulae (C 84 H 24–C 120 H 36) have been computed using density functional theory …

The mid-infrared spectra of large PAHs ranging from C 54 H 18 to C 130 H 28 are
determined computationally using density functional theory. Trends in the band positions …

The molecular structure and the photophysical properties of pyrromethene-BF2 (PM) dyes
are studied with the aim of finding the best structural and environmental conditions which …

Molecular dynamics was used to simulate the transition state for the first chemical reaction
step (TS1) of cocaine hydrolysis catalyzed by human butyrylcholinesterase (BChE) and its …

We have investigated and compared the ability of numerical and Gaussian-type basis sets to
accurately describe the geometries and binding energies of a selection of hydrogen bonded …

Surface-enhanced Raman spectroscopy (SERS) is a technique that has become widely
used for identifying and providing structural information about molecular species in low …