Related papers: Effect of hydrogen bonding on infrared absorption …
The absorption of heavily doped graphene in the terahertz (THz) and mid-infrared (MIR) spectral regions is considered taking into account both the elastic scattering due to finite-range disorder and the variations of concentration due to…
We reveal the hydrogen isotope effect of three chemical reactions, i.e, the reflection, the absorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO)…
A laboratory study on the band profiles and band strengths of H2O in CO ice, and vice versa, is presented and interpreted in terms of two models. The results show that a mutual interaction takes place between the two species in the solid,…
The temperature dependence of the phonon spectrum in the superconducting transition metal dichalcogenide 2H-NbS$_2$ is measured by diffuse and inelastic x-ray scattering. A deep, wide and strongly temperature dependent softening, of the two…
Hydrogen bond symmetrization is a fundamental pressure-induced transformation in which the distinction between donor and acceptor sites vanishes, resulting in a symmetric hydrogen-bond network. While extensively studied in pure ice, most…
The shear-jamming of dense suspensions can be strongly affected by molecular-scale interactions between particles, e.g. by chemically controlling their propensity for hydrogen bonding. However, hydrogen bonding not only enhances…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
Stepwise deposition of Li atoms onto hexagonal boron nitride (hBN) monolayer on Ir(111) is investigated by means of angle-resolved photoemission spectroscopy and low-energy electron diffraction. Sequential Li deposition progressively shifts…
We extend the first-principles analysis of attosecond transient absorption spectroscopy to two-dimensional materials. As an example of two-dimensional materials, we apply the analysis to monolayer hexagonal boron nitride (h-BN) and compute…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
The collisional shift of a transition constitutes an important systematic effect in high-precision spectroscopy. Accurate values for van der Waalsinteraction coefficients are required in order to evaluate the distance-dependent frequency…
We observed a sample of 20 M giants with the Infrared Spectrograph on the Spitzer Space Telescope. Most show absorption structure at 6.6-6.8 um which we identify as water vapor, and in some cases, the absorption extends from 6.4 um into the…
We resolved the hydrogen bond transition from the mode of ordinary water to its hydration in terms of its phonon stiffness (vibration frequency shift), order of fluctuation (line width), and number fraction (phonon abundance) upon chage…
Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. In homonuclear molecular ions the electric dipole $E1$ transitions are…
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics…
Spectroscopic studies play a key role in the identification and analysis of interstellar ices and their structure. Some molecules have been identified within the interstellar ices either as pure, mixed, or even as layered structures.…
Hydrogen, introduced into crystalline (c-) or amorphous (a-) silicon (Si), plays an important role in improving Si properties for photovoltaics application. Low temperature proton implantation in c-Si and a-Si or H-doping of Si films…
The frequency-dependent conductivity is studied for the one-dimensional Hubbard model, using a selection rule, the Bethe ansatz, and symmetries associated with conservation laws. For densities where the system is metallic the absorption…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
The coupling of atomic vibrations to electronic excitations - traditionally understood to be a source of energy loss in semiconductors - has recently been explored in photosynthetic light harvesting as a means to circumvent dissipation by…