Vibrationally resolved electronic spectra of polyatomic molecules provide valuable information about the quantum properties of both electrons and nuclei. This chapter reviews the recent progress in ab initio semiclassical calculations of such spectra, base ...
Understanding light-induced processes in biological and human-made molecular systems is one of the main goals of physical chemistry. It has been known for years that the photoinduced dynamics of atomic nuclei can be studied by looking at the vibrational su ...
The last decades have been punctuated by the development of revolutionary analytical technologies that have enabled the analysis of biomolecular structures and unraveled the roles they play in biological systems. However, certain classes of biomolecules re ...
The urgency of climate change demands the simultaneous removal of carbon dioxide from the atmosphere and the transition to renewable energy sources. This aim is realizable through electrochemical reduction of carbon dioxide (CO2RR), which is a promising ro ...
3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...
This work is focused on investigating the effect of Ag doping on the dielectric and structural properties of the As-S-Se glass system and their suitability for potential applications in optoelectronics, such as electronic and switching components. A series ...
The photoisomerization behavior of styryl 9M, a common dye used in material sciences, is investigated using tandem ion mobility spectrometry (IMS) coupled with laser spectroscopy. Styryl 9M has two alkene linkages, potentially allowing for four geometric i ...
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally affordable approach, base ...
Liquid-phase hydrodeoxygenation of phenol over silica-supported MoOx-ReOx catalysts was investigated at 300 degrees C and 5 MPa of H-2. Mixed-oxides catalysts with similar surface metal density (2.3 atoms of metal per nm(2) of SiO2) but different relative ...
The changes introduced by both ball milling and the addition of small amounts of TiF3 in the kinetics of the hydrogen desorption of three different Ca(BH4)2 polymorphs (α, β and γ) have been systematically investigated. The samples with different polymorph ...
The effects of high pulse intensity and chirp on two-dimensional electronic spectroscopy signals are experimentally investigated in the highly non-perturbative regime using atomic rubidium vapor as clean model system. Data analysis is performed based on hi ...
The characterisation of cement paste microstructure is an important step towards understanding durability mechanisms in cementitious materials. Scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS) is a widely used technique ...
