Spin-orbit coupling gives rise to a range of spin-charge interconversion phenomena in nonmagnetic systems where certain spatial symmetries are reduced or absent. Chirality-induced spin-selectivity (CISS), term that generically refers spin-dependent electron transfer chiral systems, is one such case, appearing variety seemingly unrelated situations ranging from inorganic materials molecular devices. In particular, the origin CISS junctions matter an intense current debate. Here, we derive set...

We report on the chemical design of chiral molecular junctions with stress-dependent conductance, whose helicity is maintained during stretching a single molecule junction due to stapling both ends inner helix. In reported compounds, different conductive pathways are observed, clearly conductance values and plateau-length distributions, attributed conformations helical structures. The large chiro-optical responses potential use these molecules as unimolecular spin filters have been...

The threat posed by Climate Change demands urgent action on finding clean energy solutions with a view to cutting fossil fuel consumption. However, sudden stop in the use of fuels is not possible without profound disruption economy. This transition expected take several decades, and therefore every type renewable should be considered as part solution mix. In this work, we propose including gasoline synthesized from atmospheric CO2 one interim while away liquid intensifies. To that end, have...

It is generally accepted that spin-dependent electron transmission may appear in chiral systems, even without magnetic components, as long significant spin-orbit coupling present some of its elements. However, how this chirality-induced spin selectivity (CISS) manifests experiments, where the system taken out equilibrium, still debated. Aided by group theoretical considerations and nonequilibrium DFT-based quantum transport calculations, here we show when spatial symmetries forbid a finite...

The conductance across an atomically narrow metallic contact can be measured by using scanning tunneling microscopy. In certain situations, a jump in the is observed right at point of between tip and surface, which known as ``jump to contact'' (JC). Such behavior provides way explore, fundamental level, how bonding atoms occurs dynamically. This phenomenon depends not only on type metal but also geometry two electrodes. For example, while some authors always find JC when approaching sharp...

Our analysis of the contact formation processes undergone by Au, Ag and Cu nanojunctions, reveals that distance at which two closest atoms on a pair opposing electrodes jump into is, average, times longer for Au than either or Cu. This suggests existence range interaction between those in case result significant relativistic energy contributions to electronic structure this metal, as confirmed ab initio calculations. Once regime, differences are subtle, conductance single-atom contacts...

The spin and lattice dynamics of a ferromagnetic nanoparticle are studied via molecular with semi-classical simulations where degrees freedom coupled dynamic uniaxial anisotropy term. We show that this model conserves total angular momentum, whereas momentum not conserved. carry out the Einstein–de Haas effect for Fe nanocluster more than 500 atoms is free to rotate, using modified version open-source spin-lattice code (SPILADY). rate transfer between proportional strength magnetic...

We develop a simple 3-dimensional iterative map model to forecast the global spread of coronavirus disease. Our contains at most two fitting parameters, which we determine from data supplied by world health organisation for total number cases and new each day. find that our provides surprisingly good fit currently-available data, exhibits cross-over exponential power-law growth, as lock-down measures begin take effect. Before these measures, predicts growth day 30 69, starting date on...

We study in detail, by experimental measurements, atomistic simulations and DFT transport calculations, the process of formation resulting electronic properties atomic-sized contacts made Au, Ag Cu. Our novel approaches to data analysis both results simulations, lead a precise relationship between geometry transmission. reestablish significant influence number first neighbors on contacts. allow us also interpret subtle differences metals during contact as well characteristics

The formation and rupture of atomic-sized contacts is modelled by means molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope mechanically controlled break junction experiments. These instruments routinely measure the conductance across nano-sized electrodes as they brought into contact separated, permitting traces to be recorded that plots versus distance between electrodes. One interesting feature for some metals geometric configurations a jump...

Abstract We report on the chemical design of chiral molecular junctions with stress‐dependent conductance, whose helicity is maintained during stretching a single molecule junction due to stapling both ends inner helix. In reported compounds, different conductive pathways are observed, clearly conductance values and plateau‐length distributions, attributed conformations helical structures. The large chiro‐optical responses potential use these molecules as unimolecular spin filters have been...

In the field of molecular electronics, especially in quantum transport experiments, determining geometrical configurations a single molecule trapped between two electrodes can be challenging. To address this challenge, we employed combination dynamics (MD) simulations and electronic calculations based on density functional theory to determine orientation our break-junction experiments under ambient conditions. The molecules used study are common solvents such as benzene, toluene (aromatic),...

Through a combination of atomistic spin-lattice dynamics simulations and relativistic ab initio calculations electronic transport we shed light on unexplained electrical measurements in nickel nanocontacts created by break junction experiments under cryogenic conditions (4.2 K). We implement post-self-consistent-field corrections the conductance to account for spin-orbit coupling noncollinearity spins, resulting from dynamics. find that transverse magnetic domain walls are formed...

Atomic-sized junctions of iron, created by controlled rupture, present unusually high values conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected exhibit lower coordination than face-centered In this work, classical molecular dynamics simulations contact using an interatomic potential that accounts for directional bonding, yield highly-coordinated stable structures before unlike isotropic bonding potential,...

The numerical optimized shooting method for finding periodic orbits in nonlinear dynamical systems was employed to determine the existence of well-known R\"ossler system. By optimizing period $T$ and three system parameters, $a$, $b$ $c$, simultaneously, it found that, any initial condition $(x_0,y_0,z_0) \in \Re^3$, there exists at least one set parameters corresponding a orbit passing through $ (x_0,y_0,z_0)$. After discussion this result concluded that its analytical proof may present an...

Abstract Spin-charge inter-conversion mediated by spin-orbit coupling can lead to finite magnetoconductance in two-terminal molecular nanojunctions under non-equilibrium conditions. Here, we demonstrate how such a emerge model means of density functional theory based transport calculations with first-order perturbation approximation. The junctions are built from the two chiral partners an idealized helical molecule and tungsten or gold electrodes layers magnetic nickel at interface drain...

As a follow-up to recent report about chimera ordering in Monte Carlo simulations of three-dimensional Ising spin model (Singh R. et al., EPL, 95 (2011) 10004), further are performed ascertain the validity and applicability initial results. In work only nearest-neighbour interactions were considered within cubic lattice spins, having ferromagnetic interaction between spins same plane anti-ferromagnetic adjacent planes. This was proposed as prototype for certain layered magnetic systems, such...

Solvation of bio-molecules in water is severely affected by the presence co-solvent within hydration shell solute structure. Furthermore, since molecules can range from small molecules, such as methane, to very large protein structures, it imperative understand detailed structure-function relationship on microscopic level. For example, useful know conformational transitions that occur structures. Although an understanding be obtained through large-scale molecular dynamic simulations, often...

We have explored the use of constrained density functional theory (cDFT) for molecular junctions based on benzenediamine. By elongating junction, we observe that energy gap between ionization potential and electronic affinity increases with stretching distance. This is consistent trend expected from electrostatic screening. A more detailed analysis shows how this influences charge distribution both individual metal layers atoms. Overall, our work DFT a powerful tool studying screening...

Fluctuation theorems allow one to obtain equilibrium information from nonequilibrium experiments. The probability distribution function of the relevant magnitude measured along irreversible trajectories is an essential ingredient fluctuation theorems. In small systems, where fluctuations can be larger than average values, functions often deviate being Gaussian, showing long tails, mostly exponential, and usually strongly asymmetric. Recently, van Hove correlation was calculated, instead that...