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....
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...
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’...
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...
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...
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...
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...
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...
In the last two decades, significant efforts have been particularly invested in two-dimensional (2D) hexagonal boron carbon nitride h-BxCyNz because of its unique physical and chemical characteristics. The presence of the carbon atoms lowers the larg...
Two-dimensional (2D) hexagonal boron carbon nitride (h-BxCyNz) 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 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 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...
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...
This paper presents the experimental results of studying the samples of the electrochemical sensors of motion parameters on the base of Molecular Electronics Technology (MET). The sensors with microelectromechanical (MEMS) electrode assembly use elec...
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...
SnSe2, as a prominent member of the post-transition metal dichalcogenides, exhibits many intriguing physical phenomena and excellent thermoelectric properties, calling for both fundamental study and potential application in two-dimensional (2D) devic...
Molecular electronic sensors of motion parameters use miniature electrochemical cells as a sensitive element, in which the interelectrode current is sensitive to external mechanical influences. New approaches for creating conversion elements are base...
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...
Accurate identification of liquor vintage is crucial for ensuring product authenticity and optimizing market value, as the price and sensory quality of liquor increase with age. Traditional sensory evaluation by sommeliers is inherently limited by su...
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...
The electronic structure of model platinum-guanine and tin-guanine adducts has been studied both at semiempirical level and by using ab initio methods at the correlation level. The possible binding energies have been evaluated and most probable strus...
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...
Electronic and geometric structures of metal-free, Al, Ga and In complexes with tetrapyrazinoporphyrazine (TPyzPA) and octachlorotetrapyrazinoporphyrazine (TPyzPACl8) were investigated by density functional theory (DFT) calculations and compared in o...
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...
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...
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 Sn2+(5s5p Po3) (Sn2+∗) ions with H2 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 aim of this research is to study the light phase of photosynthesis based on X-ray diffraction data from photosystems I and II (PS-I and PS-II), as well as the molecular structures of solar energy conversion and electron flow control systems [...]
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)...
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...
Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between m...
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...
Electronic and geometric structures of Ca(II) and Zn(II) complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The perimeter of the coordin...
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 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...
Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron...
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...
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