Related papers: Effect of hydrogen bonding on infrared absorption …
We propose a theory of optical absorption in monolayer graphene-hexagonal boron nitride (hBN) heterostructures. In highly oriented heterostructures, the hBN underlay produces a long-range moir\'e superlattice potential for the graphene…
We consider here the non-adiabatic energy transfer dynamics for a model bi-chromophore system consisting of a perylenediimide unit linked to a ladder-type poly-(para-phenylene) oligomer. Starting from a semi-empirical parameterization of a…
Semi-heavy water (HOD) is one of the simplest molecules in which the bonds are labelled by isotope. We demonstrate that a pair of intense few-femtosecond infrared laser pulses can be used to selectively tunnel ionize along one of the two…
A mechanism of Mott transitions in a Bose Hubbard model on a square lattice is studied, using a variational Monte Carlo method. Besides an onsite correlation factor, we introduce a four-body doublon-holon factor into the trial state, which…
A combination of the temporally and spatially resolved phonon spectroscopy has enabled calibration of hydrogen bond transition from the vibration mode of heavy water to the core/shelled nanodroplet and the subnanosized ionic hydration shell…
Path-integral molecular dynamics simulations and electronic structure-based energy decomposition analysis (EDA) are employed to connect hydrogen bond (H-bond) strength, its asymmetry, and the total delocalization energy at the water/air…
Using first principle approaches, we investigate the effects of isotope substitution on the inelastic features in the hydrogen molecular junction. We observe thatlocal heating and inelastic current have significant isotope-substitution…
We calculate the DC Stark effect for three molecular hydrogen ions in the non-relativistic approximation. The effect is calculated both in dependence on the rovibrational state and in dependence on the hyperfine state. We discuss special…
The mechanism of Mott transition in the Hubbard model on the square lattice is studied without explicit introduction of magnetic and superconducting correlations, using a variational Monte Carlo method. In the trial wave functions, we…
The object of this study is the kinetic process of solid-liquid first-order phase transition - melting of carbon dioxide CS-I hydrate with various cavity occupation ratios. The work was done within a framework of study on the local…
$\delta$-AlOOH ($\delta$) is a high-pressure hydrous phase that participates in the deep geological water cycle. At 0 GPa, $\delta$ has asymmetric hydrogen bonds (H-bonds). Under pressure, it exhibits H-bond disordering, tunneling, and…
Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C$_{60}$ and forms endohedral supramolecular complex H$_2$@C$_{60}$. In this confinement hydrogen acquires new properties. Its translational motion…
We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment…
Based on an accurate first principles description of the energetics in H-bonded KDP, we conduct a first study of nuclear quantum effects and of the changes brought about by deuteration. Cluster tunneling involving also heavy ions is…
Infrared (IR) spectra of vapor-deposited amorphous water at low temperatures show two weak peaks at around 3720 and 3696 cm-1 assigned to free-OH stretching modes of two- and three-coordinated water molecules (so-called dangling OH bonds),…
Homoepitaxial diamond layers doped with boron in the 10^20-10^21 /cm3 range are shown to be type II superconductors with sharp transitions (~0.2K) at temperatures increasing from 0 to 2.1 K with boron contents. The critical concentration…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
Characterizing bipolaron binding, and understanding how it depends on electron-phonon interaction, is crucial to unraveling the nature of emergent many-body states in strongly interacting electron-phonon systems. So far, most studies of…
The exact formula of Tc's equation and the isotope effect exponent of two-band s-wave superconductors in weak-coupling limit are derived by considering the influence of two kinds of density of state : constant and van Hove singularity. The…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…