Related papers: Effect of hydrogen bonding on infrared absorption …
Weak hydrogen bonds, such as O-H$\cdots\pi$ and C-H$\cdots$O, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular recognition, and chemical selectivity. In this study we use…
In situ high pressure neutron diffraction measured lengths of O H and H O pairs in hydrogen bonds in substances are shown to follow the correlation between them established from 0.1 MPa data on different chemical compounds. In particular,…
The $\beta$-correction to the Hartmann-Tran (HT) profile, recently introduced to model the spectral shape of a molecular transition strongly affected by the Dicke narrowing effect (Konefal et al., JQSRT 242 (2020) 106784), the HT profile…
The potential-energy and quadrupole-moment functions of the H$_2$ ground electronic state are well known in literature (Komasa et al., 2019; Wolniewicz et al., 1998), and the line list of the vibrational-rotational transitions was…
We study the optical response of a strongly correlated electron system near the metal-insulator transition using a mapping to the sine-Gordon model. With semiclassical quantization, the spectral weight is distributed between a Drude peak…
We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
Boron doped diamond is extensively studied for its use in tribological and electrochemical applications due to its remarkable physical and chemical properties. However, ambient conditions play a major role to its macroscopically observed…
Interlayer electron transport through a graphene / hexagonal boron-nitride (h-BN) / graphene heterostructure is strongly affected by the misorientation angle $\theta$ of the h-BN with respect to the graphene layers with different physical…
This study addresses the effect of the magnetic hyperfine interaction on the relativistic H1s wave functions. These are used to calculate the electric, magnetic, and confinement force densities acting on the 1s electron. The magnetic field…
The sample dependence of various properties of hydrogenated amorphous silicon ($a$-Si:H) have been studied with 216 silicon atoms and 24 hydrogen atoms using the density functional based tight binding molecular dynamics simulations. The…
We study the strong correlation effects in the vicinity of the Mott metal-insulator transition using coupled clean or disordered Hubbard chains with a infinitely large coordinate number $D_{\perp}\to\infty$ in the direction perpendicular to…
Dipole-dipole interactions between helium atoms in Rydberg-Stark states with principal quantum number $n=53$ and approximately linear Stark energy shifts, resulting from induced electric dipole moments of approximately 7900 D, have been…
We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to investigate intermediate energy properties of the copper oxides. We identify coherent and incoherent spectral features that results from doping a…
The stretching and bending vibrational spectrum and the intensities of infrared transitions in a tetrahedral molecule are studied in two boson-realization models, where the interactions between stretching and bending vibrations are…
Infrared absorption measurements in the range of 125 to 700 cm^(-1) have been carried out as a function of temperature upto 5 K in MgB2. The absorption spectrum is characterised by a broad band centred at 485 cm^{-1}, with shoulders at 333…
Spectroscopy of hydrogen can be used for a search into physics beyond the Standard Model. Differences between the absorption spectra of H$_2$ as observed at high redshift and those measured in the laboratory can be interpreted in terms of…
We demonstrate and study the enhancement of intermediate-field two-photon absorption by shaped femtosecond pulses having spectral phases of antisymmetric nature. The intermediate-field regime corresponds to pulse intensities, where the…
A study based on density functional theory calculations was performed for the three charge states of interstitial hydrogen in Yttria. The present calculations were carried out by employing the GGA-PBE and the HSE06 exchange-correlation…
Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…