The paper reports the results of investigation intermolecular interactions between alanine and sarcosine anhydride in organic solvents. The absorption frequencies of cyclic dipeptide in solvents were measured by IR spectroscopy. The effect of Van der...
The majority of investigations consider the deformation response of hydrogels, fully controlled by the deformation behavior of their polymer network, neglecting the contribution caused by the presence of water. Here, we use molecular dynamics simulat...
The aim of the work was to analyze the preferential solvation process, and determine the composition of the solvation shell of cyclic ethers using the calorimetric method. The heat of solution of 1,4-dioxane, 12-crown-4, 15-crown-5 and 18-crown-6 eth...
We establish a direct route for the accurate determination of the solvent effect on the Krichevskii parameter of a solute, based solely on the contrasting solvation behavior of the solute in the desired solvent relative to that of the reference solve...
In the present work, the thermochemistry of solution, solvation, and hydrogen bonding of cyclic amides in proton acceptor (B) and proton donor (RXH) solvents were studied. The infinite dilution solution enthalpies of δ-valerolactam, N-methylvalerolac...
The solvent-induced interactions (SIIs) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic effect of the...
The π–π interaction is a major driving force that stabilizes protein assemblies during protein folding. Recent studies have additionally demonstrated its involvement in the liquid–liquid phase separation (LLPS) of intrinsically diso...
Excited state intramolecular proton transfer (ESIPT) within molecules in solvents plays important roles in photo-chemistry and photo-biology. Herein, the influence of 1-ethyl-3-methyl-imidazolium bis (trifluoromethylsulfonyl) imide ([EMIm][NTf2]) and...
The formation of water structures can provide significant benefits in organic reactions, stabilizing charge and lowering activation energies. Hydrolysis reactions will frequently rely on water networks to accomplish these goals. Here, we used computa...
Nucleophilic ionic sources of fluoride are essential reagents in the synthetic toolbox to access high added-value fluorinated building blocks unattainable by other means. In this review, we provide a concise description and rationale of the outstandi...
For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theory (DFT) has recently been found to outperform the widely used Kohn–Sham DFT when traditional exchan...
Xanthione is a sulfated polycyclic aromatic hydrocarbon which exhibits unique anti-Kasha properties and substantial sensitivity to its medium. Due to this sensitivity however, this makes xanthione-based systems very difficult to simulate. Further, xa...
Hexachlorocyclohexane (HCH) isomers constitute a group of persistent organic pollutants. Their mass production and treatment have led to a global environmental problem that continues to this day. The characterization of modes of degradation of HCH by...
The analysis of conformational changes of hydrocarbon molecules is imperative in the prediction of their transport properties in different phases, such as evaporation/condensation coefficients (β) in the gas-liquid interface and evaporation rates of...
Corrosion poses a critical challenge to the durability and performance of metals and alloys, particularly steel, with significant economic, environmental, and safety implications. The corrosion susceptibility of steel is influenced by aggressive chem...
Lithium–sulfur (Li–S) batteries hold great promise in the field of power and energy storage due to their high theoretical capacity and energy density. However, the “shuttle effect” that originates from the dissolution of inter...
Copper (Cu) is an important transition metal, and its isotopes have important applications in geology, environmental science, soil science, and other fields. Cu isotope fractionation can occur in many natural processes. However, the mechanism of Cu i...
Exploring the microscopic reaction mechanism of dicyandiamide (DCD) synthesis using calcium cyanamide (CaCN2) is highly desirable because of the low conversion of reactants and selectivity of DCD products. DCD synthesis consists of a two-step sequent...
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...
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....
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...
This study investigates the effects of common additives, which provide distinct proton sources—ammonium (NH4+) and hydronium (H3O+)—along with their corresponding conjugate base species, on signal intensity in positive ionization mode. Th...
Correlation of the solvent effects through application of the extended Grunwald-Winstein equation to the solvolysis of isopropyl chlorothioformate results in a sensitivity value of 0.38 towards changes in solvent nucleophilicity (l) and a sensitivity...
Sodium- (Na+) and potassium- (K+) ion batteries are cost-effective alternatives to lithium-ion (Li+) batteries due to the abundant sodium and potassium resources. Solid polymer electrolytes (SPEs) are essential for safer and more efficient Na+ and K+...
A series of new Ag(I) complexes with 2,6-bis[(imidazol-2-yl)thiomethyl]naphthalene (L) and a range of counterions (X−) such as PF6− (1, 2), SbF6− (3), and CF3SO3− (4) was prepared. As shown by SCXRD studies, all of these are 1...
Hydroxyapatite, the main mineral phase of mammalian tooth enamel and bone, grows within nanoconfined environments and in contact with aqueous solutions that are rich in ions. Hydroxyapatite nanopores of different pore sizes (20 Å ≤ H ≤ 110 Å, where H...
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 effect of the composition of liquid electrolytes in the bulk and at the interface with the LiFePO4 cathode on the operation of a solid-state lithium battery with a nanocomposite polymer gel electrolyte based on polyethylene glycol diacrylate and...
Water molecules were easy to combine with organic molecules and embed into the lattice of solid molecules to form a hydrate. Compared with anhydrous compounds, a hydrate has completely different physical and chemical properties. In this paper, terahe...
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...
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...
Heteroleptic iron(III) complexes of formula [Fe(qsal-Cl)(thsa)]∙nMeCN have been synthesized; [Fe(qsal-Cl)(thsa)]∙MeCN, 1 and [Fe(qsal-Cl)(thsa)], 2. The latter can be obtained by slow evaporation of solutions of compound 1 under ambient conditions, a...
The catalytic influence of γ-aminobutyric acid (GABA) on Zn2+ electroreduction at a mercury electrode was investigated in an acetate buffer. Electrochemical measurements, including DC polarography and differential capacity, indicate that GABA f...
Viruses are the most numerous biological form living in any ecosystem. Viral diseases affect not only people but also representatives of fauna and flora. The latest pandemic has shown how important it is for the scientific community to respond quickl...
Protein unfolding is a ubiquitous process responsible for the loss of protein functionality (denaturation), which, in turn, can be accompanied by the death of cells and organisms. The nature of enthalpy–entropy compensation (EEC) in the kinetic...
The magnesium impurities in lithium carbonate cannot be detected quickly in an aqueous environment. To solve this bottleneck problem, this study proposes a new method for the rapid detection of trace Mg2+ in lithium carbonate using a water-soluble fl...
Solvent association and solute–solvent complexation are known to influence the relationship between the thermodynamic functions of solvation, known as the compensation relationship. Here, we accomplish a series of works devoted to the analysis...
Carba analogues of biologically relevant natural carbohydrates are promising structures for the development of future drugs endowed with enhanced hydrolytic stability. An open synthetic challenge in this field is the optimization of new methodologies...
In lithium metal batteries, accurately estimating the Li+ solvation ability of solvents is essential for effectively modulating the Li+ solvation sheath to form a stable interphase and achieve high ionic conductivity. However, previous studies have s...
In this study, three solvates of sorafenib tosylate were obtained from methanol, ethanol and n-methyl-2-pyrrolidone (NMP) after solvate screening and the effect of solvent on the formation of solvate was analyzed. The solvents with high value of pola...
The effects of an external electric field (EEF) on the crystal structure, nonbonded interaction, sensitivity, and mechanical properties of CL-20/H2O2 and CL-20/H2O energetic solvates have been investigated by classical molecular dynamics simulations....
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...
Cation⊗3π interactions play a special role in the behaviors of biological molecules and carbon-based materials in aqueous solutions, yet the effects of solvation on these interactions remain poorly understood. This study examines the sequen...
The modeling of the viscous behavior of nanoemulsions and nanosuspensions is discussed. The influences of the viscosity ratio, solvation and aggregation of nanodroplets and nanoparticles on the relative viscosity of nanofluids are considered. The rel...
In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or with density functional theory based on the B3LYP, BHandH, or PBE0 functionals. The ca...
The crystal structure of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaiso-wurtzitane (CL-20) p-xylene solvate, and the solvent effects on the crystal faces of CL-20 were studied through a combined experimental and theoretical method. The properties w...
The solution enthalpy of 15-crown-5 and 18-crown-6 ethers in the mixture of formamide (F) and water (W) was measured at four temperatures: 293.15 K, 298.15 K, 303.15 K, 308.15 K. The standard molar enthalpy of solution,
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...
Background/Objectives: Niclosamide, an anthelmintic drug included in the World Health Organization Model List of Essential Medicines, has recently attracted attention for drug repurposing applications. Its strong tendency to form solvates and hydrate...
The statistical mechanics-based 3-dimensional reference interaction site model with the Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an essential part of a multiscale modeling framework, covering a vast region of...
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