相关论文: Modeling Molecular J and H Aggregates using Multip…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
Metal-organic frameworks (MOFs) incorporating open metal sites (OMS) have been identified as promising sorbents for many societally relevant-adsorption applications including CO$_2$ capture, natural gas purification and H$_2$ storage. It is…
In amorphous solids, a non-negligible part of thermal conductivity results from phonon scattering on the structural disorder. The conversion of acoustic energy into thermal energy is often measured by the Dynamical Structure Factor (DSF)…
We develop a formalism based on a time-dependent wave-function ansatz to study correlations of photons emitted from a collection of two-level quantum emitters. We show how to simulate the system dynamics and evaluate the intensity of the…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
A simple molecular thermodynamic approach is applied to the study of the adsorption of gases of chain molecules on solid surfaces. We use a model based on the Statistical Associating Fluid Theory for Variable Range (SAFT-VR) potentials [A.…
We present a tight binding theory of the Dirac point resonances due to adsorbed atoms and molecules on an infinite 2D graphene sheet based on the standard tight binding model of the graphene p-band electronic structure and the extended…
The electronic absorption (EA), circular dichroism (ECD), and anisotropy spectra of the L-valine zwitterion and D-glyceraldehyde are calculated by time-dependent density functional theory (TDDFT) with the M06-2X and B3LYP functionals. It is…
This paper is the third in a series of investigations by the authors. The nature of fast magnetoacoustic and Alfv\'en waves is investigated in a 2D $\beta=0$ plasma in the neighbourhood of two dipoles. We use both numerical simulations…
Dirac coupled channel calculations are performed phenomenologically for the high-lying excited states that belong to the 2$^+$ gamma vibrational band at the 800-MeV polarized proton inelastic scatterings from the s-d shell nuclei, $^{24}$Mg…
It is shown, using density matrix calculation, that high precision two-dimensional (2D) atom localization in V-type system can be achieved by applying an additional microwave coupling field between the excited states. In the present scheme,…
Energy harvesting systems based on oscillators aim to capture energy from mechanical oscillations and convert it into electrical energy. Widely extended are those based on piezoelectric materials, whose dynamics are Hamiltonian submitted to…
Within the one-dimensional tight-binding minibands and on-site Coloumbic interaction approximation, the absorption spectrum and coherent wavepacket time evolution in an optically excited semiconductor superlattice driven by dc-ac electric…
Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…
We investigate the scattering and absorption of light by random ballistic aggregates of spherical monomers. We present a general measure for the porosity of an irregular particle. Three different classes of ballistic aggregates are…
Within the framework of adiabatic approximation, the energy levels and direct interband light absorption in a strongly prolated ellipsoidal quantum dot are studied. Analytical expressions for the particle energy spectrum and absorption…
Janus derivatives of 2H MX2 (M = Mo/W; X = S/Se), namely MSSe, have already been experimentally realized and explored for applications in photocatalysis, photovoltaics, and optoelectronics. Focusing on the photocatalytic properties of these…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Commutator methods are applied to get limiting absorption principles for the discrete standard and Molchanov-Vainberg Schr\"odinger operators $H_{\mathrm{std}}= \Delta+V$ and $H_{\mathrm{MV}} = D+V$ on $\ell^2(\mathbb{Z}^d)$, with emphasis…
In order to realize the full potential of ion trap quantum computers, an improved understanding is required of the motional heating that trapped ions experience. Experimental studies of the temperature-, frequency-, and ion--electrode…