Related papers: Investigating charge transfer dynamics at the nano…
The variation of the optical absorption of carbon nanotubes with their geometry has been a long standing question at the heart of both metrological and applicative issues, in particular because optical spectroscopy is one of the primary…
We investigate the relaxation dynamics of photogenerated carriers in silicon nanowires consisting of a crystalline core and a surrounding amorphous shell, using femtosecond time-resolved differential reflectivity and transmission…
A theory of electrical transport through molecular wires is used to estimate the electronic factor in the intramolecular electron transfer (ET) in porphyrin-nitrobenzene supermolecules, and to analyze its structure. The chosen molecules…
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are conducted with respect to both period and group in the periodic…
Chiral nanostructures offer the ability to respond to the vector nature of a light beam at the nanoscale. While naturally chiral materials offer a path towards scalability, engineered structures offer a path to wavelength tunability through…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…
The ability to observe rotational dynamics and measure underlying torques is a crucial component in understanding the function and mechanics of nanoscale systems. Yet, direct observation of rotational dynamics at the single-molecule level…
For the successful implementation of organic electrochemical transistors in neuromorphic computing, bioelectronics, and real-time sensing applications it is essential to understand the factors that influence device switching times. Here we…
In order to detect the effect of the surface charge discreteness on the properties at the solid-liquid interface, molecular dynamics simulation model taking consideration of the vibration of wall atoms was used to investigate the ion and…
Controlling the motion of nano and microscale objects in a fluid environment is a key factor in designing optimized tiny machines that perform mechanical tasks such as transport of drugs or genetic material in cells, fluid mixing to…
Charge transfer in collisions of Na_n^+ cluster ions with Cs atoms is investigated theoretically in the microscopic framework of non-adiabatic quantum molecular dynamics. The competing reaction channels and related processes affecting the…
Rotational transitions of $iso$-propyl cyanide, (CH$_3$)$_2$CHCN, also known as $iso$-butyronitrile, were recorded using long-path absorption spectroscopy in selected regions between 37 and 600 GHz. Further measurements were carried out…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Nitrogen-vacancy (NV) based quantum sensors hold great potential for real-time single-cell sensing with far-reaching applications in fundamental biology and medical diagnostics. Although highly sensitive, the mapping of quantum measurements…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
Using molecular dynamics simulations, we predict an effect of chirality on the conduction of benzene molecules along the surface of carbon nanotubes (CNTs) subjected to a thermal gradient. The group drift velocity of the molecules is found…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
In molecular nanotechnology, a single molecule is envisioned to act as the basic building block of electronic devices. Such devices may be of special interest for organic photovoltaics, data storage, and smart materials. However, more often…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…