Related papers: Effect of hydrogen bonding on infrared absorption …
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
We study the optical absorption of arrays of quantum dots and antidots in a perpendicular homogeneous magnetic field. The electronic system is described quantum mechanically using a Hartree approximation for the mutual Coulomb interaction…
Angular scattering in charge exchange and elastic collisions between interstellar ions and neutral (ISN) atoms has been assumed to be negligible in previous studies. Here, we investigated the momentum transfer associated with the angular…
We study theoretically the mode conversion and the associated resonant absorption of p-polarized electromagnetic waves into longitudinal plasma oscillations in cold, unmagnetized and stratified plasmas with periodic spatial density…
We investigate the impact of the quantum effects of protons on the electronic structure of high-pressure H$_3$S, a benchmark hydrogen-rich superconductor with a critical temperature ($T_c$) exceeding 200 K. Using Nuclear-Electronic Orbital…
We investigated optical absorption coefficient spectra of an epitaxial VO2 film in wide photon energy (0.5 - 5.0 eV) and temperature (100 - 380 K) regions. In its insulating phase, we observed two d-d transition peaks around 1.3 eV and 2.7…
We investigate in the framework of linear response theory the complete phonon dispersion, phonon induced electronic charge response, electron-phonon interaction and dielectric and infrared properties of the high-temperature superconductors…
A systematic study of nonlocal and size effects on the energy transfer of a dipole (e.g. a molecule or a quantum dot) induced by the proximity of a metal slab is presented. Nonlocal effects are accounted for using the hydrodynamic model…
The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. The calculations are performed using the Multiconfiguration Time-Dependent Hartree (MCTDH)…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…
Although the isotope effect in superconducting materials is well-documented, changes in the magnetic properties of antiferromagnets due to isotopic substitution are seldom discussed and remain poorly understood. This is perhaps surprising…
Absorption features from the Lyman and Werner bands of interstellar molecular hydrogen were recorded by the Interstellar Medium Absorption Profile Spectrograph (IMAPS) at a wavelength resolving power R=80,000 in the spectra of delta Ori and…
Neutron Compton Scattering measurements presented here of the momentum distribution of hydrogen in $KH_2PO_4$ (KDP) just above and well below the ferroelectric transition temperature show clearly that the proton is coherent over both sites…
In recent years, Adiabatic Connection Interpolations developed within Density Functional Theory (DFT) have been found to provide satisfactory performances in the calculation of interaction energies when used with Hartree-Fock (HF)…
The weak-coupling quantum phase diagrams of the one-dimensional (1D) Holstein-Hubbard and Peierls-Hubbard models are computed near half-filling, using a multi-step renormalization group technique. If strong enough, the electron-phonon…
Saturated absorption measurements of transitions in the (2-0) band of radioactive tritium hydride (HT) are performed with the ultra-sensitive NICE-OHMS intracavity absorption technique in the range 1460-1510 nm. The hyperfine structure of…
Recently we reported a high precision optical frequency measurement of the (v,L):(0,2)->(8,3) vibrational overtone transition in trapped deuterated molecular hydrogen (HD+) ions at 10 mK temperature. Achieving a resolution of 0.85…
Diamond, a wide band-gap semiconductor, can be engineered to exhibit superconductivity when doped heavily with boron. The phenomena has been demonstrated in samples grown by chemical vapour deposition where the boron concentration exceeds…
The $\lambda$ = 2.06 $\mu$m absorption band of CO$_2$ is widely used for the remote sensing of atmospheric carbon dioxide, making it relevant to many important top-down measurements of carbon flux. The forward models used in the retrieval…
We use a recently developed formalism (combining an adiabatic expansion and dynamical mean-field theory) to obtain expressions for isotope effects on electronic properties in correlated systems. As an example we calculate the isotope effect…