相关论文: Modeling Molecular J and H Aggregates using Multip…
J-aggregates are a class of low-dimensional molecular crystals which display enhanced interaction with light. These systems show interesting optical properties as an intense and narrow red-shifted absorption peak (J-band) with respect to…
The absorption in the extremal D3-brane background is studied for a class of massless fields whose linear perturbations leave the ten-dimensional background metric unperturbed, as well as the minimally-coupled massive scalar. We find that…
By taking both the Doppler frequency shift for electromagnetic wave and the quantum energy variation of matter wave into consideration, a resonant-absorption condition based on the local-ether wave equation is presented to account for a…
Molecular hydrogen absorption in the damped Lyman-alpha system at z = 2.34 towards quasar Q1232+082 is analyzed in order to derive a constraint on a possible temporal variation of the proton-to-electron mass ratio, mu, over cosmological…
Irreversible adsorption of spheres on flat collectors having dimension $d<2$ is studied. Molecules are adsorbed on Sierpinski's Triangle and Carpet like fractals ($1<d<2$), and on General Cantor Set ($d<1$). Adsorption process is modeled…
This paper focuses on the derivation of the distribution of diffused particles absorbed by an agent in a bounded environment. In particular, we analogously consider to derive the impulse response of a molecular communication channel in 2-D…
The selective adsorption of a corrosive gas, SO$_2$, into two microporous pillared paddle-wheel frameworks M(bdc)(ted)0.5 [M = Ni, Zn; bdc = 1,4-benzenedicarboxylate; ted = triethylenediamine] is studied by volumetric adsorption…
A modification of the Drude dispersive model based on fractional time derivative is presented. The dielectric susceptibility is calculated analytically and simulated numerically, showing a good agreement between theoretical description and…
We theoretically investigate optical absorption of molecules embedded nearby metallic antennas by using discrete dipole approximation method. It is found that the spectral peak of the absorption is shifted due to the radiation-induced…
We propose a method, based on a Generalized Heisenberg Algebra (GHA), to reproduce the anharmonic spectrum of diatomic molecules. The theoretical spectrum generated by GHA allows us to fit the experimental data and to obtain the…
The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem using second-order perturbation theory (MP2) and coupled-cluster theory…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
We investigate the ultrafast electron dynamics of a model of a wide-bandgap material with inner, valence, and conduction bands excited by an intense few-femtosecond pump and monitored by a delayed attosecond extreme-ultraviolet probe pulse.…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…
We present an analytical quantum theoretic model for non-resonant molecular two-photon absorption (TPA) of broadband, spectrally multi-mode squeezed vacuum, including low-gain (isolated entangled photon pairs or EPP) and high-gain (bright…
We show that the highly excited rovibrational spectra of a diatomic molecule and the closely related slow atomic collision processes contain more systematics and require less parameters to characterize than the Rydberg spectrum of an atom.…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
Multilayer van der Waals (vdWs) heterostructures assembled by diverse atomically thin layers have demonstrated a wide range of fascinating phenomena and novel applications. Understanding the interlayer coupling and its correlation effect is…
We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…