相关论文: A diabatic state model for double proton transfer …
We study thermodynamics of nuclear matter in a two-flavored parity doublet model within the mean field approximation. Parameters of the model are chosen to reproduce correctly the properties of the nuclear ground state. The model predicts…
Proton-conducting solid oxide fuel cells (PC-SOFCs) are pivotal for their high proton conductivity and superior performance. The proton conduction mechanism is commonly described by the Grotthuss mechanism, involving proton rotation and…
We analyze electromagnetically induced transparency and light storage in an ensemble of atoms with multiple excited levels (multi-Lambda configuration) which are coupled to one of the ground states by quantized signal fields and to the…
A multi-reference configuration mixing scheme is used to describe the ground state, characterized by well defined spin and space group symmetry quantum numbers as well as doping fractions $N_{e}/N_{sites}$, of one dimensional Hubbard…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…
One of the promising frontiers of bioengineering is the controlled release of a therapeuticdrug from a vehicle across the skin (transdermal drug delivery). In order to study the complete process, a two-phase mathematical model describing…
We apply the diabatic formalism, an extension of the adiabatic approximation inherent to the Born-Oppenheimer (BO) approach of atomic physics, to the problem of mixing between exotic multiquark hadrons and their nearby di-hadron thresholds.…
Spin-state transitions, observed in many transition metal compounds containing Co$^{3+}$ and Fe$^{2+}$, may occur with the change of temperature, pressure, but also with doping, in which case the competition of single-site effects and…
We study the interesting problem of interaction and identification of the hadronic molecules which seem to be deuteron-like structure. In particular, we propose a binding mechanism in which One Boson Exchange Potential plus Yukawa…
Photocatalysis induced by sunlight is one of the most promising approach to environmental protection, solar energy conversion and sustainable production of fuels. The computational modeling of photocatalysis is a rapidly expending field…
Application of the Hyperspherical Adiabatic expansion to describe three-body scattering states suffers the problem of a very slow convergence. Contrary to what happens for bound states, a huge number of hyperradial equations has to be…
A pseudo-spin model is proposed, as a means to describe some transport properties (resistivity and Hall mobility) in $Bi_2Sr_2(Ca_zPr_{1-z})Cu_2O_{8+y}$. Our model is based in a double-well potential where tunneling in a given site and…
A semiclassical, four-level model of a nanosecond, chirped pulse interacting with all optically accessible hyperfine states in the ultracold Rb atom is analyzed aiming at population inversion within $5S_{1/2}$ electronic state. The nature…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing itself in a large variety of physical manifestations,…
We have used the hyperspherical adiabatic representation to describe the system of three identical bosons in an spin stretched state interacting by an attractive 1/r potential. A proposal has been made how such a system might be realized…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has…
We have analyzed the low-energy electron attachment to wobble base pairs using the equation motion coupled cluster method and extended basis sets. A doorway mechanism exists for the attachment of the additional electron to the base pairs,…