6,654 Results Found

The field of molecular electronics is currently experiencing a renaissance [...]

Inelastic electron tunneling spectroscopy (IETS) has emerged as a powerful vibrational spectroscopy technique for molecular electronic junctions, providing unique insights into molecular vibrations and electron–phonon coupling at the nanoscale....

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physi...

Two-center electron interference in molecular attosecond photoionization processes is investigated from numerical solutions of time-dependent Schrödinger equations. Both symmetric H\(_2^+\) and nonsymmetric HHe\(^{2+}\) one electron diatomic systems...

We present a comprehensive vibrational spectroscopic analysis of vertical molecular junction devices constructed using single-layer graphene electrodes separated by an aryl alkane monolayer. In this work, inelastic electron tunneling spectroscopy (IE...

Understanding the electronic transport mechanisms in molecular junctions is of paramount importance to design molecular devices and circuits. In particular, the role of the different junction components contributing to the current decay—namely...

Herein, the electron conductivities of [18]annulene and its derivatives are theoretically examined as a molecular parallel circuit model consisting of two linear polyenes. Their electron conductivities are estimated by elastic scattering Green’...

The societal impact of the electronics industry is enormous—not to mention how this industry impinges on the global economy. The foreseen limits of the current technology—technical, economic, and sustainability issues—open the door...

A high-precision angular accelerometer based on molecular–electronic transfer (MET) technology with a high dynamic range and a low level of self-noise has been developed. Its difference from the analogues is in the use of liquid (electrolyte) as the...

The field of molecular electronics is prompted by tremendous opportunities for using a single-molecule and molecular monolayers as active components in integrated circuits. Until now, a wide range of molecular devices exhibiting characteristic functi...

The electronic structure and the participation of the simplest azomethine imine (AI) in [3+2] cycloaddition (32CA) reactions have been analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at...

C₂N-ring-based molecular chains were designed at the molecular level and theoretically demonstrated to show distinctive and valuable electron transport properties that were superior to the parent carbonaceous system and other similar nanoribbon-based...

Control over chemical reactivity remains a fundamental challenge in synthesis chemistry, where targeting a specific reactant represents the ultimate goal. While photoactivation is a well-established approach for selective excitation, electron-induced...

The electronic effects of Lewis acids (LAs) in reducing the activation energies of Alder-ene (AE) reactions have been studied within the Molecular Electron Density Theory (MEDT). To this end, the AE reactions of 2-methylbutadiene (2MBD) with formalde...

The critical role of global electron density transfer (GEDT) in increasing the reaction rate of polar organic reactions has been studied within the framework of Molecular Electron Density Theory (MEDT). To this end, the series of the polar Diels&ndas...

Modern molecular electronic transfer (MET) angular motion sensors combine high technical characteristics with low cost. Self-noise is one of the key characteristics which determine applications for MET sensors. However, until the present there has no...

The regioselectivity in non-polar [3+2] cycloaddition (32CA) reactions has been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-311G(d,p) level. To this end, the 32CA reactions of nine simplest three-atom-components (TACs)...

The intramolecular Diels–Alder (IMDA) reactions of four substituted deca-1,3,9-trienes and one N-methyleneocta-5,7-dien-1-aminium with different electrophilic/nucleophilic activations have been studied within the Molecular Electron Density Theo...

Moringa oleifera leaves (MOLs) have gained significant attention due to their nutritional and biological activity. Therefore, this study aimed to examine its flavor characteristics and underlying compositions. In this study, we used ultra-performance...

Synchronous electron diffraction/mass spectrometry was used to study the composition and structure of molecular forms existing in a saturated vapor of cobalt(II) oxopivalate at T = 410 K. It was found that monomeric complexes Co₄O(piv)₆ dominate in t...

The ionic Diels–Alder (I-DA) reactions of a series of six iminium cations with cyclopentadiene have been studied within the Molecular Electron Density Theory (MEDT). The superelectrophilic character of iminium cations, ω > 8.20 eV, accounts for th...

Over a wide and partly overlapping energy range, the single-electron capture cross-sections for collisions of metastable ${\mathrm{Sn}}^{2+}(5s5p \mathrm{P}_o^3)$ (${\mathrm{Sn}}^{2+\ast }$) ions with ${\mathrm{H}}_2$ molecules were measured (0.1–10 keV) and calculated (0.3–1000 keV). T...

The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6...

The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level. Topological analysis of the electron localization function (ELF)...

Indium phosphide (InP) is an excellent material used in space electronic devices due to its direct band gap, high electron mobility, and high radiation resistance. Displacement damage in InP, such as vacancies, interstitials, and clusters, induced by...

In this study, an ab initio molecular dynamics method is employed to investigate how the microstructures of UO₂ and U₃Si evolve under electron excitation. It is found that the U₃Si is more resistant to electron excitation than UO₂ at room temperature...

The higher-order cycloaddition (HOCA) reaction of tropone with cyclopentadiene (Cp) has been studied within the Molecular Electron Density Theory. The Electron Localization Function (ELF) analysis of the electronic structure of tropone and Cp charact...

The redox activity of natural organic matter (NOM) is crucial for contaminants transformation in soils. Soil micropores (<2.5 nm) have limited accessibility for microorganisms and large NOM molecules; therefore, insoluble organic pollutants and he...

Graphene, a one-atom-thick sp²-hybridized carbon sheet, has enormous potential for fabricating flexible transparent electronics due to its unique electronic and mechanical properties. However, the intrinsic lack of a band gap, the low reactivity, and...

The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, hav...

Self-assembled molecular monolayers (SAMs) have long been recognized as crucial “bridges” between redox enzymes and solid electrode surfaces, on which the enzymes undergo direct electron transfer (DET)—for example, in enzymatic biof...

The effects of metal-based Lewis acid (LA) catalysts on the reaction rate and regioselectivity in polar Diels–Alder (P-DA) reactions has been analyzed within the molecular electron density theory (MEDT). A clear linear correlation between the r...

A systematic theoretical study on the molecular electronic structure of graphene and its oxides, including their interactions with molecular species of different polarity, was carried out. The influence of the O/C atomic ratio in the graphene oxides...

A non-linear (non-additive) increase in stability of hexamers follows an increase in the total number of (i) aad (a double proton acceptor) plus add (a double proton donor) waters commonly linked with anticooperativity and (ii) the total number of in...

The electronic structures of the luminescent center ions Cr³⁺ and Fe³⁺ in the deep red phosphors LiAl₅O₈:Cr³⁺, α-Al₂O₃:Cr³⁺, and γ-LiAlO₂:Fe³⁺ were calculated by the DV-Xα method, in which the local distortion induced by the replace...

The reaction of diphenyl nitrilimine (NI) with methyl 1-methyl-allenoate yielding a spirobipyrazoline has been studied within molecular electron density theory (MEDT) at the MPWB1K/6-311G(d) computational level in dichloromethane. This reaction is a...

In this study, the response of Pu₂Zr₂O₇ and La₂Zr₂O₇ to electronic radiation is simulated, employing an ab initio molecular dynamics method. It is shown that Pu₂Zr₂O₇ undergoes a crystalline-to-amorphous structural transition with 0.3% electronic exc...

First-principle calculation analysis on electronic structures and molecular dynamics was performed to investigate the addition of gadolinium ion into a formamidinium lead iodine (FAPbI₃) perovskite crystal for use in the application of photovoltaic d...

The electronic and molecular structures of metal-free tetrabenzoporphyrin (H₂TBP) and its complexes with zinc, cadmium, aluminum, gallium and indium were investigated by density functional theory (DFT) calculations with a def2-TZVP basis set. A geome...

The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY), derived from isatin and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level. ELF topologica...

The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-compon...

A Molecular Electron Density Theory (MEDT) study is presented here for [3+2] cycloaddition (32CA) reactions of three trimethylsilyldiazoalkanes with diethyl fumarate. The presence of silicon bonded to the carbon of these silyldiazoalkanes changes its...

The three-point adsorption of tripod-shaped molecules enables the formation of robust self-assembled monolayers (SAMs) on solid surfaces, where the component molecules are fixed in a strictly upright orientation. In the present study, SAMs of a rigid...

Two-dimensional (2D) hexagonal boron carbon nitride (h-B_xC_yN_z) has garnered a lot of interest in the last two decades because of its remarkable physical and chemical characteristics. Because of the carbon atoms, it has a smaller gap than its cousin,...

The paper considers the development and experimental study of the characteristics of a high-temperature motion parameter sensor based on molecular-electronic technology (MET) operating at elevated pressures. Studies were conducted in an extended temp...

The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY) with an electrophilic ethylene linked to triazole and ferrocene units has been studied within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level. The...

Structural effects in nanocrystalline pyrochlore Y₂Ti₂O₇ induced by high energy heavy ions in a wide range of electronic stopping powers were studied by means of high-resolution transmission electron microscopy and molecular dynamics simulation consi...

In the last two decades, significant efforts have been particularly invested in two-dimensional (2D) hexagonal boron carbon nitride h-B_xC_yN_z because of its unique physical and chemical characteristics. The presence of the carbon atoms lowers the larg...

The [3 + 2] cycloaddition (32CA) reaction of an α-santonin derivative, which has an exocyclic C–C double bond, with p-bromophenyl nitrile oxide yielding only one spiroisoxazoline, has been studied within the molecular electron density the...

Umami peptides were screened and identified from yak bone collagen for the first time by in silico analysis, molecular docking, and electronic tongue. Twenty proteases with known cleavage sites were used for the simulated proteolysis, and results ind...