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Machine learning has emerged as a potent computational tool for expediting research and development in solid oxide fuel cell electrodes. The effective application of machine learning for performance prediction requires transforming…
Electronic current flowing in a molecular electronic junction dissipates significant amounts of energy to vibrational degrees of freedom, straining and rupturing chemical bonds and often quickly destroying the integrity of the molecular…
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…
We predict the thermodynamic behavior of bulk electrolytes from an ionic Hard-Core (HC) size-augmented self-consistent formalism incorporating asymmetrically the short- and long-range ion interactions via their virial and cumulant…
Semiconductor quantum dot molecules are considered as promising candidates for quantum technological applications due to their wide tunability of optical properties and coverage of different energy scales associated with charge and spin…
We study heat rectification through quantum dots in the Coulomb blockade regime using a master equation approach. We consider both cases of two-terminal and four-terminal devices. In the two-terminal configuration, we analyze the case of a…
Superconducting systems that simultaneously lack space-inversion and time-reversal symmetries have recently been the subject of a flurry of experimental and theoretical research activities. Their ability to carry supercurrents with…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
Polyoxometalates (POMs) are unconventional electro-active molecules with a great potential for applications in molecular memories, providing efficient processing steps onto electrodes are available. The synthesis of the organic-inorganic…
With the increasing number of ion qubits and improving performance of sophisticated quantum algorithms, more and more scalable complex ion trap electrodes have been developed and integrated. Nonlinear ion shuttling operations at the…
We study charge transport in voltage-biased single-channel junctions involving helical superconductors with finite Cooper pair momentum. For a Josephson junction, the equilibrium current-phase relation shows a superconducting diode effect:…
Impressive advances in nanoscience permit nowadays to manipulate single molecules and broadly control many of their properties. Still, tuning the molecular charge and vibrational properties of single molecules embedded in nanojunctions in…
The rich information content of measurements in the molecular frame rather than the laboratory frame has motivated the development of several methods for aligning gas phase molecules in space. Even so, for asymmetric tops the problem of…
The role of higher order coupling of surface vibrations to the relative motion in heavy-ion fusion reactions at near-barrier energies is investigated. The coupled channels equations are solved to all orders, and also in the linear and the…
A self-consistent mode-coupling theory is presented for the viscosity of solutions of charged rod-like polymers. The static structure factor used in the theory is obtained from polymer integral equation theory; the Debye-H\"{u}ckel…
The transport of molecules in confined media is subject to entropic barriers. So theoretically, asymmetry of the confinement length may lead to molecular ratchets with entropy as the only driving force for the biased transport. We address…
A new type of a capacitor with a very high volumetric capacitance is proposed. It is based upon the known phenomenon of a sharp increase of the dielectric constant of the metal-insulator composite in the vicinity of the percolation…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Macromolecules change their shape (conformation) in the process of carrying out their functions. The imaging by cryo-electron microscopy of rapidly-frozen, individual copies of macromolecules (single particles) is a powerful and general…