相关论文: Marcus Theory and The Condon Approximation Revisit…
Experimental studies on single-molecule junctions are typically in need of a simple theoretical approach that can reproduce or be fitted to experimentally measured transport data. In this context, the single-level variant of the Landauer…
Azulene is a prototypical molecule with an anomalous fluorescence from the second excited electronic state, thus violating Kasha's rule, and with an emission spectrum that cannot be understood within the Condon approximation. To better…
Nucleon drift and diffusion mechanisms in central collisions of asymmetric heavy-ions at near-barrier energies are investigated in the framework of a stochastic mean-field approach. Expressions for diffusion and drift coefficients for…
Interfacial charge transfer is widely assumed to obey Butler-Volmer kinetics. For certain liquid-solid interfaces, Marcus-Hush-Chidsey theory is more accurate and predictive, but it has not been applied to porous electrodes. Here we report…
The electromagnetic responses of carbon obtained from the Green's function Monte Carlo and spectral function approaches using the same dynamical input are compared in the kinematical region corresponding to momentum transfer in the range…
Superconductivity is observed in rhombohedral trilayer graphene in a narrow regime between the flavor-symmetric state and the symmetry breaking phase, which cannot be described by the conventional Bardeen-Cooper-Schrieffer theory. The…
Electron transport within nanostructures can be important to varied engineering applications, such as thermoelectrics and nanoelectronics. In theoretical studies, electron Monte Carlo simulations are widely used as an alternative approach…
Acquiring quantitative information on charge transfer (CT) dynamics at the nanoscale remains an important scientific challenge. In particular, CT processes in single molecules at surfaces needs to be investigated to be properly controlled…
The alternative version of the Franck-Hertz experiment with mercury, in which a two-grid tube is used as a combination of electron gun, equipotential collision space, and detection cell, was analyzed recently in considerable detail. In…
Based on the reduced density matrix method, we compare two different approaches to calculate the dynamics of the electron transfer in systems with donor, bridge, and acceptor. In the first approach a vibrational substructure is taken into…
Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to…
Integrating seminal ideas of London, Feynman, and Feenberg, this paper continues the development of an ab initio theory of the lambda transition in liquid 4He. The theory is based on variational determination of a trial density matrix…
Carbene-metal-amides (CMAs) are a promising family of donor-bridge-acceptor molecular charge-transfer emitters for organic light-emitting diodes (OLEDs). Here a universal approach is introduced to tune the energy of their charge-transfer…
Charge transport through molecular junctions is often described either as a purely coherent or a purely classical phenomenon, and described using the Landauer-B\"uttiker formalism or Marcus theory, respectively. Using a generalised quantum…
Electron transmission and wave functions through junctions with a pair of a pentagonal defect and a heptagonal defect connecting two metallic carbon nanotubes are analyzed by the analytical calculation with the effective mass equation. The…
Excitation energy transfer (EET) in an organic/inorganic nanohybrid system, composed of a single \textit{para}-sexiphenyl (6P) molecule physisorbed on a finite-sized MoS$_2$ nanoflake, is investigated theoretically. % The electronic…
Tunneling of electrons through the barriers in heterostructures has been studied, within unified transfer matrix approach. The effect of barrier width on the transmission coefficient of the electrons has been investigated for different…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The present work deals with the e+ e- pair production in the d(p,e+e-)3He and d(n,e+ e-)3H processes, in order to evidentiate possible effects due to the exchange of a hypothetical low-mass boson, the so-called X17. These processes are…
We study the core hole-electron correlation in coherently coupled molecules by energy dispersive near edge X-ray absorption fine-structure spectroscopy. In a transient phase, which exists during the transition between two bulk arrangements,…