The generation of solvated electrons (SEs) from solid-state sources represents a transformative approach to driving challenging reduction reactions under ambient conditions. Diamond, with its almost unique negative electron affinity (NEA) and tunable...
The efficient dispersion of single-walled carbon nanotubes (SWCNTs) has been the subject of extensive research over the past decade. Despite these efforts, achieving individually dispersed SWCNTs at high concentrations remains challenging. In this st...
This review article provides a concise overview of electron involvement in DNA radiation damage. The review begins with the various states of radiation-produced electrons: Secondary electrons (SE), low energy electrons (LEE), electrons at near zero k...
Electron transfer plays a crucial role in ROS generation in living systems. Molecular oxygen acts as the terminal electron acceptor in the respiratory chains of aerobic organisms. Two main mechanisms of antioxidant defense by exogenous antioxidants a...
The SMx (x = 12, 8, or D) universal solvent models are implicit solvent models which using electronic structure calculations can compute solvation free energies at 298.15 K. While solvation free energy is an important thermophysical property, within...
Montmorillonite clay (MMT) has been widely used in engineering and environmental applications as a landfill barrier and toxic waste repository due to its unique property as an expandable clay mineral that can absorb water easily. This absorption proc...
Nitrogen impurity has been introduced in diamond film to produce a nitrogen vacancy center (NV center) toward the solvated electron-initiated reduction of N2 to NH3 in liquids, giving rise to extend the wavelength region beyond the diamond’s band. Sc...
Among the radicals (hydroxyl radical (•OH), hydrogen atom (H•), and solvated electron (esol−)) that are generated via water radiolysis, •OH has been shown to be the main transient species responsible for radiation damage to DNA v...
Within the framework of the itinerant radical model, the solvated electron in liquid alcohols is understood as an itinerant alkyl-oxonium ROH2. radical. As a first step in the investigation of those radicals, this study deals with the optimization of...
X-ray photoelectron spectroscopy of bovine serum albumin (BSA) in a liquid jet is used to investigate the electronic structure of a solvated protein, yielding insight into charge transfer mechanisms in biological systems in their natural environment....
Aqueous zinc–iodine batteries (AZIBs) are emerging as highly promising candidates for next-generation, grid-scale energy storage due to the intrinsic safety of water-based electrolytes, the high theoretical capacity of the zinc anode, and the r...
The protonation/deprotonation reaction is one of the most fundamental processes in solutions and biological systems. Compounds with dissociative functional groups change their charge states by protonation/deprotonation. This change not only significa...
Among azobenzene derivatives, azothiophenes represent a relatively recent family of compounds that exhibit similar characteristics as dyes and photoreactive systems. Their technological applications are extensive thanks to the additional design flexi...
The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were...
3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine of the multiscale methods framework, which also includes molecular simulation techniques. Its applications range from the solvation energy of small molecules to t...
Using a very recently proposed theoretical model, electron transfer rates in solution are calculated from first principles for different donor-acceptor pairs in tetrahydrofuran. We show that this approach, which integrates tunneling effects into a cl...
Positively charged metal–ammonia complexes are known to host peripheral, diffuse electrons around their molecular skeleton. The resulting neutral species form materials known as expanded or liquid metals. Alkali, alkaline earth, and transition...
Water is a key actor of various processes of nature and, therefore, molecular engineering has to take the structural and energetic consequences of hydration into account. While the present review focuses on the target–ligand interactions in dru...
Cisplatin is still a first-line agent in cancer treatment due to its effectiveness. Despite the large body of research concerning this drug, the role of explicit water molecules in its mechanism remains uncertain. We addressed the addition of cisplat...
Developing low-cost, non-noble-metal electrocatalysts to replace platinum-based benchmarks for the alkaline hydrogen evolution reaction (HER) remains a critical challenge. Using density functional theory (DFT) calculations combined with the computati...
The structures of hexaammine solvated indium(III) and thallium(III) ions in liquid ammonia solution are determined by EXAFS. Both complexes have regular octahedral coordination geometry with mean In-N and Tl-N bond distances of 2.23(1) and 2.29(2) &A...
Based on the unique ubiquity of similar solvate structures found in solvate crystals and superconcentrated electrolytes, we performed a systematic study of four reported solvate crystals which consist of different lithium salts (i.e., LiMPSA, LiTFSI,...
The complexes trans-[PtBr2(NCNR2)2] (R2 = Me21, (CH2)52) were cocrystallized with 1,1,2,2-tetrabromoethane (tbe) in CH2Cl2 forming solvates 1·tbe and 2·tbe, respectively. In both solvates, tbe involved halogen bonding, viz. the C–Br···Br–Pt interacti...
Nanodiamonds in water can generate solvated electrons under ultraviolet (UV) excitation, but UV light constitutes only a small portion of solar energy. To harvest solar energy in the visible range, we investigate band gap reduction via surface amino...
Developing new organic solvents to support the use of Li metal anodes in secondary batteries is an area of great interest. In particular, research is actively underway to improve battery performance by introducing fluorine to ether solvents, as these...
The solvation effect is an important factor determining the properties of molecules in solution. The reference interaction site model (RISM) is a powerful method to treat the solvation effect with pair-correlation functions, such as a radial distribu...
Three derivatives of benzo-[f]-quinolinium ylids, which all underwent an intermolecular charge transfer process, were used as solvatochromic indicators to study the specific solvent–solute interactions in binary mixtures of protic–aprotic...
Understanding Li+ solvation structure is critical for the rational design of high- and localized high-concentration electrolytes. Here, we present a systematic investigation of tetrahydrofuran (THF)-based electrolytes with lithium bis(trifluoromethan...
The solvent effect on the stability and electron-accepting properties (EA) of the nitro group attached to the C2, C6, or C8 position of nitropurine NH tautomers is investigated. For this purpose, the density functional theory (DFT) and the polarizabl...
We present a comprehensive femtosecond (fs) transient absorption study of the [Ge9(Hyp)3]− (Hyp = Si(SiMe3)3) cluster solvated in tetrahydrofuran (THF) with special emphasis on intra- and intermolecular charge transfer mechanisms which can be t...
Metronidazole belongs to the class of nitroimidazole molecules and has been considered as a potential radiosensitizer for radiation therapy. During the irradiation of biological tissue, secondary electrons are released that may interact with molecule...
The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as...
UV-vis optical absorption spectra of the antitrypanocidal drug benznidazole solvated in water were measured for various concentrations. The spectra show a prominent peak around 3.80 eV, while deconvolution of the UV-vis optical absorption spectra rev...
Electrons localized by water molecules are known as hydrated electrons. The composition of the aqueous environment determines their state and behavior. In this experimental and theoretical work, hydrated electrons were formed in aqueous solutions upo...
A comprehensive MD + QC methodology was developed and applied to evaluate various aspects of Arbidol interactions with functional amino acids of surface proteins of influenza virus and SARS-CoV-2. The spatial structure, solvation features, conformati...
Water plays an active role in organic chemistry, yet the number of explicit water molecules required to describe the local solvation environment of small organic substrates remains poorly established. Herein, we examine the solvation of five small po...
The influence of solvents on intramolecular interactions in 5- or 6-substituted nitro and amino derivatives of six tautomeric forms of uracil was investigated. For this purpose, the density functional theory (B97-D3/aug-cc-pVDZ) calculations were per...
Linamarin has been reported to have anticancer activities; however, its extraction and isolation using different solvents yield a low amount. Therefore, understanding the physical properties, such as solvents’ solubility, membrane permeability...
Amino derivatives of purine (2-, 6-, 8-, and N-NH2) have found many applications in biochemistry. This paper presents the results of a systematic computational study of the substituent and solvent effects in these systems. The issues considered are t...
In concentrated propylene carbonate (PC)-based electrolyte solutions, reversible lithium intercalation and de-intercalation occur at graphite negative electrodes because of the low solvation number. However, concentrated electrolyte solutions have lo...
Molecular motors convert light and thermal energies into mechanical work, offering good opportunities to design novel molecular devices. Among them, molecular motors alternate a photoisomerization and a thermal helix inversion to achieve unidirection...
Based on solvation studies of polymers, the sum (1:1) of the electron acceptor (AN) and electron donor (DN) values of solvents has been proposed as an alternative polarity scale. To test this, the electron paramagnetic resonance isotropic hyperfine s...
The use of drugs derived from benzothiadiazine, a bicyclic heterocyclic benzene derivative, has become a widespread treatment for diseases such as hypertension, low blood sugar or the human immunodeficiency virus, among others. In this work we have i...
Contemporary design of new organic non-linear optical (NLO) materials relies to a large extent on the understanding of molecular and electronic structure–property relationships revealed during the years by available computational approaches. Th...
Hydrogen atom transfer (HAT), a concerted charge transfer involving two elementary particles, a proton and an electron, plays a key role in many areas of chemistry and biochemistry. A molecular dynamics study based on density functional theory was pe...
Biocompatible luminophores based on organic dyes, which have fluorescence characteristics that are highly sensitive to the properties of the solvating medium, are of particular interest as highly sensitive, selective, and easy-to-use analytical agent...
Highly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applie...
Ion association in solution has traditionally been described in terms of electrostatic interactions; however, its molecular origin in weakly solvating media remains insufficiently understood. In this Perspective, we systematically revisit ion-associa...
In this study, the antioxidant activity of 25 natural tea flavonoids was evaluated using Density Functional Theory (DFT), which identified four flavonoids with strong antioxidant activity: kaempferol, fisetin, quercetin, and myricetin. The analysis o...
The time needed to establish electronic resonant conditions for charge transfer in oxidized DNA has been evaluated by molecular dynamics simulations followed by QM/MM computations which include counterions and a realistic solvation shell. The solvent...
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