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The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the…
To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which…
Changes of the electronic structure accompanied by charge localization and a transition to an antiferromagnetic ground state were observed in the (DOEO)$_4$[HgBr$_4$]TCE organic semiconductor. Localization starts in the region of about 150…
Dynamical conductivity in a disordered one-dimensional model of interacting fermions is studied numerically at high temperatures and in the weak-interaction regime in order to find a signature of many-body localization and vanishing d.c.…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
We introduce a conceptual reformulation of the Mott-Berezinski\u{i} (MB) theory of low-frequency AC conductivity in disordered systems based on localization landscape theory. Instead of assuming uniform localization and fixed hopping…
In this work, we have implemented the Fisher-Lee formalism to couple non-equilibrium Green functions with tight-binding Density Functional to tackle large molecular systems. This method is used to determine the decay constant of a set of…
The distribution of metals and temperature in the intracluster medium (ICM) provides key insights into galaxy cluster evolution, revealing information about chemical enrichment and heating and cooling processes, respectively. To access this…
Dynamical localization, i.e., reduction of the intersite electronic transfer integral t by an alternating electric field, E(omega) , is a promising strategy for controlling strongly correlated systems with a competing energy balance between…
Charge-carrier transport in a paradigmatic semicrystalline polymer semiconductor (P3HT) is important for both fundamental understanding and applications. In samples with enhanced structural disorder due to ad-hoc point defects, the mobility…
We have investigated the charge carrier transport in organic molecular semiconductors. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge…
We measure charge transport in hydrogenated amorphous silicon (a-Si:H) using a nanometer scale silicon MOSFET as a charge sensor. This charge detection technique makes possible the measurement of extremely large resistances. At high…
Analytical investigations are made on BML two-dimensional traffic flow model with alternative movement and exclude-volume effect. Several exact results are obtained, including the upper critical density above which there are only jamming…
We consider electron systems in quantum dots and imaging of the confined charge density by the Coulomb blockade microscopy (CBM) with the scanning probe technique. We apply an exact diagonalization method to study the reaction of the…
Bloch-Boltzmann transport theory fails to describe the carrier diffusion in current crystalline organic semiconductors, where the presence of large-amplitude thermal molecular motions causes substantial dynamical disorder. The charge…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
Charge density wave (CDW) is a spontaneous spatial modulation of electric charges in solids whose general microscopic descriptions are yet to be completed. Layered kagome metals of $A$V$_3$Sb$_5$ ($A$ = K, Rb, Cs) provide a unique chance to…
The trend to fabricate electrical circuits on nanoscale dimensions has led to impressive progress in the field of molecular electronics in the last decade. A theoretical description of molecular contacts as the building blocks of future…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…