Related papers: Design principles for the energy level tuning in d…
Conjugated polymers are complex multi-chromophore systems, with emission properties strongly dependent on the electronic energy transfer through active sub-units. Although the packing of the conjugated chains in the solid state is known to…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
Carbon nanotube (CNT)-polymer composites are widely engineered using surface coatings and chemical treatments to improve interfacial bonding and load transfer. It has been suggested in the nanocomposite literature that nanotube curvature,…
Near Edge X-ray Absorption, Valence and Core-level Photoemission and Density Functional Theory calculations are used to study molecular levels of tetracyano-2,3,5,6-tetrafluoroquinodimethane (F$_4$TCNQ) deposited on Ag(111) and…
Low-thrust electric propulsion missions are often designed under simplifying assumptions such as constant thrust or fixed specific impulse, neglecting the strong coupling between trajectory dynamics, spacecraft power availability, and…
Electronic and optical properties of doped organic semiconductors are dominated by local interactions between donor and acceptor molecules. However, when such systems are in crystalline form, long-range order competes against short-range…
Conducting Polymer Dendrites (CPD) can engrave sophisticated patterns of electrical interconnects in their morphology with low-voltage spikes and few resources: they may unlock in operando manufacturing functionalities for electronics using…
Expressions for dependences of the pre-exponential factor \sigma_3 and the thermal activation energy \epsilon_3 of hopping electric conductivity of holes via boron atoms on the boron atom concentration N and the compensation ratio K are…
Absorption profile of a four-level ladder atomic system interacting with three driving fields is studied perturbatively and analytical results are presented. Numerical results where the driving field strengths are treated upto all orders…
Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the existence of a dominant molecular orbital (MO). Within such…
Molecular structures with multiple donor, bridge, or acceptor units can display quantum interference effects that influence electron and energy transfer (ET and EnT) rates. Recent experiments found a 4- to 5-fold increase in ET rates for…
We study the nature of the energy transfer process within a pair of coupled two-level systems (donor and acceptor) subject to interactions with the surrounding environment. Going beyond a standard weak-coupling approach, we derive a master…
Conventional electronics is founded on a paradigm where shaping perfect electrical elements is done at the fabrication plant, so as to make devices and systems identical, "eternally immutable". In nature, morphogenic evolutions are observed…
First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…
We study mechanisms of control of charge state and concentration of different point defects in doped insulating crystals. The approach is based on the density functional theory calculations. We apply it to the problem of obtaining of…
Understanding the physics of light emitter in quantum nanostructure regarding scalability, geometry, structure of the system and coupling between different degrees of freedom is important as one can improve the design and further provide…
Calorimeters are a crucial component in modern particle detectors. They are responsible for providing accurate energy measurements of particles produced in high-energy collisions. The demanding requirements set for next-generation collider…
Strong dissipation of plasmonic resonances is detrimental to quantum manipulation. To enhance the quantum coherence, we propose to tailor the local density of states (LDOS) of plasmonic resonances by integrating with a photonic cavity…
Organic Photovoltaic devices (OPVs) are becoming adequately cost and energy efficient to be considered a good investment and it is, therefore, especially important to have a concrete understanding of their operation. We compute energies of…
Force field have for decades proven to be an indispensable tool for molecular simulations which are out of reach for ab-initio methods. Recent efforts to improve the accuracy of these simulations have focused on the inclusion of many-body…