We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in electronic structure on scale of vibration energies. This enables first-principles calculations IETS line shapes molecular junctions close resonances band edges. demonstrate how this is relevant interpretation experimental using both a model simulations.

Here we show scanning tunnelling microscopy (STM), non-contact atomic force (AFM) and inelastic electron spectroscopy (IETS) measurements on organic molecule with a CO- terminated tip at 5K. The high-resolution contrast observed simultaneously in all channels unam- biguously demonstrates the common imaging mechanism STM/AFM/IETS, related to lateral bending of CO-functionalized tip. IETS reveals that submolecular con- trast 5K consists both renormalization vibrational frequency variation...

This work aims to demonstrate that it is possible reduce the pollution of a food wastewater by promoting recovery valuable compounds as secondary raw material for other processes enhancing company sustainability. For this purpose, technical feasibility biomolecules present in mussel cooking side streams had been tested, through concentration and stabilization technologies obtain ingredients savoury use. Among all proteins from processing currents are available on market or those an advanced...

We present a quantitative exploration, combining experiment and simulation, of the mechanical electronic properties, as well modifications induced by an alkylthiolated coating, at single NP level. determine response NPs to external pressure in controlled manner using atomic force microscope tip. find strong reduction their Young modulus, compared bulk gold, significant influence strain properties NPs. Electron transport measurements tiny molecular junctions (NP/alkylthiol/CAFM tip) show that...

Abstract Carbon-based nanostructures are attracting tremendous interest as components in ultrafast electronics and optoelectronics. The electrical interfaces to these structures play a crucial role for the electron transport, but lack of control at atomic scale can hamper device functionality integration into operating circuitry. Here we study prototype carbon-based molecular junction consisting single C 60 molecule probe how electric current through depends on chemical nature foremost...

We study the conductance of N-heterocyclic carbene-based (NHC) molecules on gold by means first-principles calculations based density-functional theory and non-equilibrium Green's functions. consider several tip structures find a strong dependence position NHC molecular levels with atomistic structure tip. The lowest unoccupied orbital (LUMO) can change almost 0.8 eV shape. Through an analysis net charge transfer, electron redistribution work function for each structure, we rationalize LUMO...

A handheld near infrared (NIR) spectrometer was used for on-site determination of the fatty acids (FAs) composition industrial fish oils from by-products. Partial least square regression (PLSR) models were developed to correlate NIR spectra with percentage saturated (SFAs), monounsaturated (MUFAs), polyunsaturated (PUFAs) and, among them, omega-3 (ω-3) and omega-6 (ω-6) FAs. In a first step, data divided into calibration validation datasets, obtaining good results regarding R2 values, root...

While the role of sampling electron momentum $k$ in supercell calculations elastic transmission is well understood, its influence case inelastic tunneling (IET) has not yet been systematically explored. Here we compare ab initio IET spectra molecular monolayers commonly used $\ensuremath{\Gamma}$-point approximation to rigorously $k$-converged results. We study four idealized junctions with either alkanedithiolates or benzenedithiolates, and explore variations due varying tilt angle,...

The performances of three non-destructive sensors, based on different principles, bioelectrical impedance analysis (BIA), near-infrared spectroscopy (NIR) and time domain reflectometry (TDR), were studied to discriminate between unfrozen frozen-thawed fish. Bigeye tuna (Thunnus obesus) was selected as a model evaluate these technologies. addition water additives is usual in the fish industry, thus, order have wide range possible commercial conditions, some samples injected with solutions...

Control of electron transport through molecular devices is a fundamental step toward design functional electronics. In this respect, the application field-effect transistor principle to junctions appears be desirable strategy. Here we study possibility mechanically controlling orbital alignment in self-assembled monolayers via electrostatic fields originating from dipoles at metal–molecule interfaces. More specifically, analyze first-principles simulations prototype alkanedithiolate and...

Current-induced heating in molecular junctions stems from the interaction between tunneling electrons and localized vibrations. If electronic excitation of a given vibrational mode exceeds heat dissipation, situation known as instability is established, which can seriously compromise integrity junction. Using out equilibrium first-principles calculations, we demonstrate that instabilities take place general case wires with separated unoccupied states. From ab initio results, derive model to...

We use inelastic electron tunneling spectroscopy first-principles simulations to identify the different chemical bonds present at metal–molecule junctions. unambiguously nature of these from two distinctive features in calculated spectra: (i) presence (or absence) active vibrational modes and (ii) dependence frequencies on electrode separation. this method a study properties alkanes bound electrodes via highly conducting Au–C links. In experiment, links were formed molecules synthesized with...

We study the effect of atomistic structure metal–molecule contacts on current-induced damping and excitation vibrations in molecular circuits by means first-principles calculations. consider a carbene-based molecule bound to Au electrodes via three different tip terminations: tetramer, pyramid, chainlike structure. The change width position levels associated with each these structures under an applied voltage controls heating cooling processes. In blunt tips, where electronic coupling...

We study the role of an NH

Multi-criteria decision-making (MCDM) tools are essentially methods to enable a decision maker achieve more objective approach given scenario using quantitative methods. One such complex is the underutilization of side-streams in seafood industry, which brought about by combination challenges related processing methods, storage logistics, technical viability, status quo mindset, and attitude maker. However, influence identification cognitive biases (e.g., loss aversion bias ) MCDM rarely...

We present a quantitative analysis of the intramolecular origin inelastic electron tunneling signal molecular junction. use density-functional theory to study representative conjugated molecule with low degree symmetry and calculate, for all modes, different contributions that give rise vibrational spectrum. These local involve products scattering states electron-phonon matrix elements thus encode information on both modes electronic structure. separate these intra- interatomic terms draw...

We use inelastic electron tunneling spectroscopy (IETS) first-principles simulations to identify and characterize the different vibrational modes of single conjugated molecules bonded Au metal electrodes. The are polyphenyls (with 1 4 benzene units) via highly conducting direct Au-C bonds. short molecule shows near resonant elastic transmission, with a crossover for longer backbones. calculated spectra exhibit dips in IETS signal peaks molecules. symmetry scattering states discuss changes...

This work aims to demonstrate that it is possible reduce the pollution of a food wastewater by promoting recovery valuable compounds as secondary raw material for other processes enhancing company sustainability. For this purpose, technical feasibility biomolecules present in mussel cooking side streams had been tested, through concentration and stabilization technologies obtain ingredients savoury use. Among all proteins from processing currents are available on market or those an advanced...

Introduction: New EU regulations for increased sustainability and better utilization of side-streams are pushing the European mussel farming processing industry to adapt new regarding their wastewater production, which leads incentives optimizing methods this side-stream resource. In study, one such company is faced with a choice filtration system out three possible options, invest in achieve option best balance between economic gain environmentally sound production. Method: For this,...