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Inelastic electron scattering by the adsorbate covered Pt(100) single crystal surface is studied by Disappearance Potential Spectroscopy and density of states (DOS) calculations. Two peculiar channels of elastic electron consumption are…
Molecular self-assembly is a well-known technique to create highly functional nanostructures on surfaces. Self-assembly on two-dimensional materials is a developing field and has already resulted in the discovery of several rich and…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
We determine the incoherent spectrum, squeezing properties and second-order correlation function of the collective atomic degrees of freedom in absorptive optical bistability. This is accomplished via a linearized Fokker-Planck equation in…
We present a new theoretical method to treat the atom diatom radiative association within a time independent approach. This method is an adaptation of the driven equations method developed for photodissociation. The bound states energies…
A computational model study for complete frequency redistribution linear incoherent two-level atomic radiation trapping in optically dense media using the multiple scattering representation is presented. This model study discuss at length…
Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…
Highly accurate measurements of quantum level energies in molecular systems provide a test ground for new physics, as such effects could manifest themselves as minute shifts in the quantum level structures of atoms and molecules. For the…
Donor-modified TiO 2 nanoparticles are interesting hybrid systems shifting the absorption edge of this semiconductor from the ultra-violet to the visible or infrared light spectrum, which is a benefit for several applications ranging from…
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…
The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…
To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg-Teller contribution due to the dependence of the electronic transition dipole moment…
Aims. We investigate the transfer of energy between a standing kink mode and azimuthal Alfven waves within an expanding flux tube. We consider the process of resonant absorption in a loop with a non-uniform Alfven frequency profile but in…
Rydberg spectral lines of an atom are sometimes superimposed on the continuous spectrum of a different configuration. Effects of interaction among different configurations in one of these cases are theoretically investigated, and a formula…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
We present a theoretical model, using density matrix approach, to study the effect of weak as well as strong probe field on the optical properties of an inhomogeneously broadened multilevel V-system of the $^{87}$Rb D2 line. We consider the…
We address the question of the optimal broadband absorption of waves in an open, dissipative system. We develop a general framework for absorption induced by multiple overlapping resonances, based on quasi-normal modes and radiative and…
First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…
D$_2$ molecules, excited by linearly cross-polarized femtosecond extreme ultraviolet (XUV) and near-infrared (NIR) light pulses, reveal highly structured D$^+$ ion fragment momenta and angular distributions that originate from two different…