Related papers: Generalised Marcus Theory for Multi-Molecular Delo…
The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…
We present a unified theory to treat conservation laws in light-matter interactions. It can be used to describe and engineer the transfer of any measurable property from the electromagnetic field to any object. The theory allows to…
In current molecular communication (MC) systems, performing computational operations at the nanoscale remains challenging, restricting their applicability in complex scenarios such as adaptive biochemical control and advanced nanoscale…
Despite the unsettled mechanism of electricity generation from the continuous flow of liquids on a surface, the charge-discharge theory has been widely accepted for alternating current (AC) generation from a moving droplet. It has been…
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle for transport coefficients, have permitted to connect (and…
We examine electron transfer between two quantum states in the presence of a dissipative environment represented as a set of independent harmonic oscillators. For this simple model, the Marcus transfer rates can be derived and we show that…
Theoretically, the presence of a metallic nanoparticle enhances the intermolecular energy transfer. We calculate this enhancement factor with a modal approach pertaining analytical results in the case of a nanosphere. We calculate the…
A generalised phase-space kinetic Boltzmann equation for highly non-equilibrium charged particle transport via localised and delocalised states is used to develop continuity, momentum and energy balance equations, accounting explicitly for…
Interfaces between molecules and 2D materials exhibit energy-driven functionalities, wherein charge transfer directs molecular motion. Unlike equilibrium systems, where molecular assemblies settle into static configurations, continuous…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
Charge migration along DNA molecules has attracted scientific interest for over half a century. Reports on possible high rates of charge transfer between donor and acceptor through the DNA, obtained in the last decade from solution…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Measurements of electron transfer rates as well as of charge transport characteristics in DNA produced a number of seemingly contradictory results, ranging from insulating behaviour to the suggestion that DNA is an efficient medium for…
The transfer of charge between different regions of a phase-coherent mesoscopic sample is investigated. Charge transfer from a side branch quantum dot into a ring changes the persistent current through a sequence of plateaus of diamagnetic…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
We perform simulations to investigate how the energy carried by a molecule transfers to others in an equilibrium gas model. For this purpose we consider a microcanonical ensemble of equilibrium gas systems, each of them contains a tagged…
Electronic charge rearrangement between components of a heterostructure is the fundamental principle to reach the electronic ground state. It is acknowledged that the density of states distribution of the components governs the amount of…
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…
Charge transfer among individual atoms in a molecule is the key concept in the modern electronic theory of chemical bonding. In this work, we defined an atomic region between two atoms by Slater orbital exponents of valence electrons and…
In this work we derive a general formula for the charge pumped in a superconducting nanocircuit. Our expression generalizes previous results in several ways, it is applicable both in the adiabatic and in the non-adiabatic regimes and it…