相关论文: Generalised Marcus Theory for Multi-Molecular Delo…

Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…

We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

The modified superexchange model is used to derive the expression for nonresonant tunneling conductance mediated by localized and delocalized molecular orbitals associated with the terminal and the interior molecular units respectively. The…

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…

We present a quaternion-inspired formalism specifically developed to evaluate the electric current that traverses a single molecule subjected to an externally applied voltage. The molecule of interest is covalently connected to two small…

Uncompensated charges do not occur in Nature and any local charge should be a result of charge separation. Dissociable chemical groups at interfaces in contact with ions in solution, whose chemical equilibrium depends both on short-range…

One of the important applications of molecular communication is the targeted drug delivery process in which the drug molecules are released toward the target (receiver) in a way that the side effects are minimized in the human body. As the…

Variable charge models (e.g., EEM, QEq, ES+) in reactive molecular dynamics simulations often inherently impose a global charge transfer between atoms (approximating each system as ideal metal). Consequently, most surface processes (e.g.,…

In this Letter, we consider the adiabatic charge transport through a normal mesoscopic sample sandwiched by superconductors without modulation of local chemical potentials. The deformation of coherent quasiparticles in the normal metal in…

Organic photovoltaics (OPVs) are promising candidates for solar-energy conversion, with device efficiencies continuing to increase. However, the precise mechanism of how charges separate in OPVs is not well understood because low dielectric…

We propose a unified diffusion-mobility relation which quantifies both quantum and classical levels of understanding on electron dynamics in ordered and disordered materials. This attempt overcomes the inability of classical Einstein…

We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…

We revisit the popular notion of effective or renormalized charge, which is a concept of central importance in the field of highly charged colloidal or polyelectrolyte solutions. Working at the level of a linear Debye-H\"uckel like theory…

We study the influence of the electron-magnon interaction on the particle transport in strongly disordered systems. The analysis is based on results obtained for a single hole in the one-dimensional t-J model. Unless there exists a…

The Bertaut approach associated with charge spreading so as to enhance the rate of convergence of Coulomb series in crystals is extended to the case of an arbitrary multiple spreading with a given initial spreading function. It is shown…

A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer - the capture of an electron by an ion passing another atom or more generally the problem of rearrangement…

In large photosynthetic chromophore-protein complexes not all chromophores are coupled strongly, and thus the situation is well described by formation of delocalized states in certain domains of strongly coupled chromophores. In order to…

We introduce a theoretical approach based on scattering theory and total energy methods that treats transport non-linearities, conformational changes and charging effects in molecular wires in a unified way. We apply this approach to…

We develop here a general formalism for multi-orbital Mott systems which can be used to understand dynamical and static spectral weight transfer. We find that the spectral weight transferred from the high energy scales is greatly increased…