Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …

Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …

The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

The accurate characterization of prototypical bricks of life can strongly benefit from the
integration of high resolution spectroscopy and quantum mechanical computations. We …

Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …

Laser cooling and trap** of atoms and atomic ions has led to advances including the
observation of exotic phases of matter,, the development of precision sensors and state-of …

The tremendous development of hardware and software is constantly increasing the role of
quantum chemical (QC) computations in the assignment and interpretation of experimental …