相关论文: Modeling Molecular J and H Aggregates using Multip…
We develop a mathematical model for adsorption based on averaging the flow around, and diffusion inside, adsorbent particles in a column. The model involves three coupled partial differential equations for the contaminant concentration both…
Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors is a challenging technological advancement with the potential to enable breakthroughs in quantum information applications…
This paper develops a unified framework to maximize the network sum-rate in a multi-user, multi-BS downlink terahertz (THz) network by optimizing user associations, number and bandwidth of sub-bands in a THz transmission window (TW),…
In this work, receiver diversity in advection-dominated diffusion-advection channels is investigated. Strong directed flow fundamentally alters the communication-theoretic properties of molecular communication systems (MC). Specifically,…
The atomic-to-molecular (HI-to-H$_2$) transition in photodissociation regions (PDRs) has been investigated over the last several decades through analytic and numerical modeling. However, classical PDR models typically assume uniform density…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
We develop a fully quantum mechanical methodology to describe the static properties and the dynamics of a single anharmonic vibrational mode interacting with a quantized infrared cavity field in the strong and ultrastrong coupling regimes.…
Absorption spectroscopy is a fundamental tool for probing molecular structure. However, performing absorption spectroscopy on individual molecules is challenging due to the low signal-to-noise ratio. Here, we report on a nondestructive…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
Molecular dynamics simulations are used to investigate the atomic mobility and diffusivity of a generalized Frenkel-Kontorova model which takes into account anharmonic (exponential) interaction of atoms subjected to a three-dimensional…
In the present work an attempt has been made to study the dynamics of a diatomic molecule N2 in water. The proposed model consists of Langevin stochastic differential equation whose solution is obtained through Euler's method. The proposed…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…
We investigate the nonrelativistic magnetic effect on the energy spectra, expectation values of some quantum mechanical observables and diamagnetic susceptibility for some diatomic molecules bounded by the Isotropic oscillator plus inverse…
The formation of an adatom adsorption structure in dynamic force microscopy experiment is shown as a result of the spontaneous appearance of shear strain caused by external supercritical heating. This transition is described by the…
In this work we present a derivation of the real-time time-dependent orbital-optimized M{\o}ller-Plesser TDOMP2 and its biorthogonal companion, time-dependent non-orthogonal OMP2 (TDNOMP2), theory starting from the time-dependent…
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…
Using time as an additional design parameter in electromagnetism, photonics, and wave physics is attracting considerable research interest, motivated by the possibility to explore physical phenomena and engineering opportunities beyond the…