Abstract: High-resolution NMR spectroscopy is the leading method for determining nuclear magnetic moments. It is designed to measure stable nuclei that can be investigated in macroscopic samples. In this work, we discuss the progress in research into light nuclei from the first three periods of the Periodic Table and several selected heavy nuclides. New 1H and 3He nuclei using the Penning trap method are also considered. Both nuclei can be used as references in gaseous mixtures. Gas-phase NMR spectroscopy enables precise measurements of the frequencies and shielding constants of isolated single molecules. They can be used to determine new, accurate nuclear magnetic moments of nuclides in stable, gaseous substances. Particular attention is paid to the importance of diamagnetic corrections for obtaining accurate results. Finding precise diamagnetic corrections - shielding factors, even in the case of light nuclei in molecules, is a big challenge. Up to now, nuclear moments have been obtained primarily from experimental results. The theoretical approach is mostly unable to predict these values accurately. Some remarks are also made on pure theoretical treatments of nuclear moments.

Abstract: Spectral line broadening is a central diagnostic in atomic physics and astrophysics, yet residual linewidths remain even after accounting for conventional mechanisms such as natural, Doppler, collisional, and Stark or Zeeman effects. This study introduces the concept of coherence restructuring work as defined in the First Law of Coherence Thermodynamics, proposing that residual broadening represents the dissipative footprint of non Markovian field engagement. The approach extends thermodynamic formalism to include a memory dependent functional derived from generalized Langevin dynamics, and applies it to atomic spectra. We explain why hydrogen spectra exhibit minimal restructuring, while multi electron atoms and astrophysical systems reveal broadened lines consistent with history dependent coherence demands. Conclusions indicate that residual linewidths encode structural learning processes, reframing quantum collapse as a thermodynamic phenomenon driven by coherence restructuring rather than observer dependent measurement. This interpretation unifies atomic, stellar, and gravitational systems under a single coherence principle, offering a measurable pathway to probe non Markovian dynamics in both laboratory and astrophysical contexts.

Abstract: Materials that store a significant amount of heat in a narrow temperature range by phase change solid-liquid or solid-solid are called Phase Change Materials (PCMs). Many PCMs are members of homologous groups of materials with similar composition and properties. Often, similarities are due to a common molecular composition with a repeating unit, e.g. for n-alkanes H-(CH2)n-H. Typical is an n related trend in the melting temperature. Based on observations on solvents, the question arises if such a trend also exists in eutectic binary mixtures with one component fixed while the other, from a homologous series, is varied. For verification, literature data were collected, specifically experimental data, each set with at least three variations from a single source. Eight data sets were collected, covering eutectic binary mixtures of n-alkanes, n-alkanols, and n-alkanoic acids. With one exception, all data sets show a systematic trend in the melting temperature and the composition. It is shown that the trends can be understood from thermodynamic theories of mixtures (Schröder – van Laar equation) combined with typical trends within homologous series. The findings offer new options in PCM development as well as the selection of PCM for specific application temperatures.

Abstract: The aim of this work was to find an alternative method for the isolation and inactivation of 4-nitrophenol in aqueous solution by complexing it with cyclodextrins. For that, the inclusion complex between cyclodextrins and 4-nitrophenol (4-NP) was investigated using UV-Visible and 1H-NMR spectroscopies. These results allowed us to observe the existence of a strong interaction between (4-NP) and 2-hydroxypropyl-β-cyclodextrin (2-HP-β-CD). Moreover, other specific properties of this complex in solution were also analysed. Thus, apparent partial molar volumes, apparent partial molar adiabatic compressibilities, partial molar volumes of transfer and interaction and intrinsic volumes were determined, allowing to evaluate the characteristics of the complex formed.

Abstract: This study investigates the comparison of acid dyeing of Polyamide 6 (PA6) fabric using a conventional heating method and microwave assisted technique. The research employed C.I. Acid Blue 324 as the model dye, systematically exploring the effects of critical process parameters, including pH, temperature, dyeing time, and dye concentration, on the resulting color strength (K/S). The findings from the conventional dyeing process confirmed the fundamental mechanism of acid dyeing on PA6, demonstrating a strong inverse correlation between pH and color strength, with the optimal color yield achieved at the most acidic condition tested pH 3.0. Furthermore, dye uptake and fixation were significantly enhanced by increasing temperature, with the highest K/S values obtained at 95°C over a 30 minute period. The most effective dyeing conditions, yielding the maximum color strength, are achieved at the highest combination of dye concentration (1.50 %) and temperature (95°C). In contrast, the microwave-assisted dyeing methodology demonstrated a remarkable acceleration of the dyeing process. By utilizing dielectric heating at 160 W, the required dyeing time was drastically reduced. The optimal conditions for microwave dyeing also favored an acidic media pH 3.0 and showed a strong positive correlation between microwave exposure time and K/S value. Dyeing is accelerated because microwave heating provides uniform temperature distribution in the dye bath. The microwave-assisted dyeing technique is confirmed as a rapid, energy-efficient, and effective alternative to conventional methods for dyeing Polyamide 6 fabrics. This technology not only shortens the processing time but also has the potential to make significant contributions to environmental sustainability through lower energy consumption and potentially reduced water usage. This work establishes a strong foundation for the development of more economically viable dyeing protocols aligned with green chemistry principles in the textile industry.

Abstract: An upgraded GAFF2 force field has been used to simulate two fluorinated alcohols, TFE and HFIP, in aqueous solutions at several concentrations. The same force field has also been employed to simulate a 26-residue amphiphilic peptide in several cosolvent/water mixtures to verify and clarify its efficacy in stabilizing the secondary structure. The calculated thermodynamic and structural properties are in agreement with experimental findings. The force field allows a correct description of the secondary structure and affords an accurate characterization of the spatial organization of cosolvent molecules around the peptide.

Abstract:

Parahydrogen-induced hyperpolarization (PHIP) was introduced nearly four decades ago as an elegant solution to one of the fundamental limitations of nuclear magnetic resonance (NMR) — its notoriously low sensitivity. By converting the spin order of parahydrogen into nuclear spin polarization, NMR signals can be boosted by several orders of magnitude. Here we present a portable, compact and cost-effective setup that brings PHIP and Signal Amplification By Reversible Exchange (SABRE) experiments within easy reach, operating seamlessly across ultra-low-field (0–10 μT) and high-field (>1 T) conditions at 50% parahydrogen enrichment. The system provides precise control over bubbling pressure, temperature, and gas flow, enabling systematic studies of how these parameters shape hyperpolarization performance. Using the benchmark Ir-IMes catalyst, we explore the catalyst activation time and response to parahydrogen flow and pressure. Polarization transfer experiments from hydrides to [1-¹³C]pyruvate leading to the estimation of heteronuclear J-coupling are also presented. We further demonstrate the use of Chloro(1,5-cyclooctadiene)[1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene]iridium(I) (Ir-SIPr), a recently introduced catalyst that can also be used for pyruvate hyperpolarization. The proposed design is robust, reproducible, and easy to implement in any laboratory, widening the route to explore and expand the capabilities of parahydrogen-based hyperpolarization.

Abstract: The study presents a systematic machine-learning study of the solubility of diverse pharmaceutical acids in deep eutectic solvents (DESs). Using an automated Du-al-Objective Optimization with Iterative feature pruning (DOO-IT) framework, we analyze a solubility dataset compiled from the literature for eight pharmaceutically important carboxylic acids and augmented with new measurements for mefenamic and niflumic acids in choline chloride– and menthol–based DESs, yielding N = 1,020 data points. Analysis with the corrected Akaike Information Criterion (AICc) reveals two distinct basins of high performance: an ultra-parsimonious 6‑descriptor model and a high-accuracy 16‑descriptor model, exposing a previously unrecognized duality in optimal model complexity. The 6‑descriptor model offers excellent predictive power suitable for rapid virtual screening, while the 16‑descriptor model—featuring a COS-MO‑RS–derived solubility descriptor—delivers the best absolute accuracy for applica-tions requiring maximum quantitative fidelity. These complementary models enable a practical two-tier screening strategy. The dual-solution landscape clarifies the trade-off between complexity and cost in QSPR for DES systems and shows that phys-ically meaningful energetic descriptors can replace or enhance explicit COSMO‑RS predictions depending on the application.

Abstract: Surface coating materials have many applications in various sectors, such as aerospace, medical technology, packaging and construction, due to their unique properties, including self-healing, corrosion resistance and protection from external factors. Their use not only enhances the durability and lifespan of surfaces, but also their functionality and aesthetic value. These coatings can be effective barriers against moisture, oxygen, chemicals and the growth of microorganisms, which makes them indispensable in industries where reliabil-ity and safety are paramount. In the aerospace sector, they provide protection at extreme temperatures and limit component wear. In biomedicine, special coatings improve im-plant compatibility and prevent bacterial adhesion. In packaging, they extend the shelf life of products, while in construction they prevent the degradation of structural elements. This review article examines the main categories of these materials, as well as their advantages and limitations, and demonstrates a comparative evaluation of their use in certain appli-cations.

Abstract: Cancer therapeutics development has been a challenge in medical and scientific areas by their toxicity, biocompatibility and unfortunate side effects on the human body. However, despite advances in early detection and the study of novel treatments, the mortality rate for breast cancer remains high, making it a significant global health concern. Thus, there is still a need for more effective and targeted therapies, where nanotechnology emerges as a promising solution in this field. For this reason, four series of core–shell for breast cancer remains poly(methyl methacrylate, MMA) nanoparticles functionalized with acrylic acid (AA), fumaramide (FA) and curcumin (CUR) as chelating agents were synthesized by emulsion polymerization techniques. Comprehensive physiochemical characterization studies based on gravimetry, dynamic light scattering (DLS), electrophoresis, Fourier transform infrared (FT-IR), ultraviolet-visible (UV-Vis) and photoluminescence (PL) spectroscopy, X-ray diffraction (XRD) and scanning electron microscopy (SEM) were made to analyze their pH-dependence. The calorimetric thermodynamic properties of interaction between the particles and calcium chloride (CaCl2) or magnesium chloride (MgCl2) solutions were evaluated by isothermal titration calorimetry (ITC). Among the most relevant results were that nanoparticles showed a strong pH-dependence by underwent structural changes when they interacted with calcium (Ca2+) and magnesium (Mg2+) ions. Furthermore, the interaction parameters such as intermolecular forces, binding constant (Kb), interaction enthalpies (H), and Gibbs free energy (G) confirmed a strong coordination bond between the functional groups and the metal ions. According to obtained results, nanoparticles could have the ability to chelate ions available in the medium, suggesting their potential use in improving drug delivery systems (DDS) for breast cancer therapies.

Abstract: This article introduces the main characteristics of PyMossFit, a software for Mössbauer spectra fit. It is explained how each utility of their code sections works. Based on the Lmfit python package, it is a robust data fitting tool. Designed to run as a Jupyter notebook at the Google Colab cloud, it also allows us to work from multiple devices and operating systems. Additionally, it facilitates that fitting procedure can be performed in a collaborative way by researchers.The software performs the folding of raw data with a discrete Fourier transform. Data smoothing is available with the use of a Savitzky-Golay algorithm. Likewise, a K-nearest neighbor algorithm helps us to determine the present phases by matching the correlations of hyperfine parameters from a local database.

Abstract: The known liquid crystal photoalignment mechanisms variety is not exhaustive. We introduce a completely new concept of photoalignment of liquid crystals, which explains formation of anisotropic interaction and provides deep understanding of physical mechanisms behind the alignment effect of photo-induced hole dipoles in thin films of azo-dyes. The self-consistency condition establishing in the wet dye film is locked through intermolecular coordination bonding in the dry film, which stabilizes the electrical field of molecular dipoles and allowing photo-induced hole dipoles. Advanced photoalignment materials with state-of-art properties of high photosensitivity, strong anchoring with no birefringence and high chemical compatibility are developed for application in Pancharatnam-Berry phase liquid crystal photonics and display devices based on the new concept of photoalignment.

Abstract: This study presents a computational investigation into the design of triphenylamine-based donor chromophores incorporating 2-(1,1-dicyanomethylene)rhodanine as the acceptor unit. Three molecular architectures (System-1 to System-3) were developed by introducing distinct thiophene-derived π-bridges to modulate their electronic and optical characteristics for potential application in bulk heterojunction organic solar cells (OSCs). Geometrical optimizations were performed at the B3LYP/6-31+G(d,p) level, while excited-state and absorption properties were evaluated using TD-DFT with the CAM-B3LYP functional. Frontier orbital analysis revealed efficient charge transfer from donor to acceptor moieties, with System-3 showing the narrowest HOMO–LUMO gap (1.96 eV) and the lowest excitation energy (2.968 eV). Charge transport properties, estimated from reorganization energies, indicated that System-2 exhibited the most favorable balance for ambipolar transport, featuring the lowest electron reorganization energy (0.317 eV) and competitive hole mobility. Photovoltaic parameters calculated with PC₆₁BM as acceptor predicted superior V_oc, J_sc, and fill factor values for System-2, resulting in the highest theoretical power conversion efficiency (10.95%). These findings suggest that π-bridge engineering in triphenylamine-based systems can significantly enhance optoelectronic performance, offering promising donor materials for next-generation OSC devices.

Abstract: Ibuprofen, a widely used nonsteroidal anti-inflammatory drug (NSAID), is susceptible to oxidative degradation, which can compromise its stability and safety. While experimental studies have explored its degradation pathways, a detailed molecular-level understanding of the oxidative mechanism remains limited. This study employed Density Functional Theory (DFT) to investigate the electronic properties, reactive sites, and bond dissociation energies of ibuprofen, aiming to elucidate its oxidative degradation mechanism. Geometry optimization, HOMO-LUMO analysis, Fukui functions, and bond dissociation energy calculations were performed using the B3LYP-D3/6-31G** level of theory. Results revealed a small HOMO-LUMO gap (0.27715 kcal/mol), indicating high reactivity, and identified the carboxylic acid group and O14–C12–C11 bond as primary sites for oxidative attack. The proposed degradation mechanism aligns with experimental observations, providing insights into the formation of stable degradation products. These findings offer a theoretical foundation for designing more stable ibuprofen formulations, potentially enhancing drug efficacy and safety. The study underscores the utility of DFT in predicting pharmaceutical degradation pathways and informs future strategies to mitigate oxidative instability.

Abstract: A new method is presented for the estimation of contributions to solvation free energy from dispersion, polar and hydrogen-bonding (HB) intermolecular interactions. COSMO-type quantum chemical solvation calculations are used for the development of four new molecular descriptors of solutes for their electrostatic interactions. The new model needs one to three solvent –specific parameters for the prediction of solvation free energies. The widely used Abraham’s LSER model is used for providing the reference solvation free energy data for the determination of the solvent-specific parameters. Extensive calculations in 80 solvent systems have verified the good performance of the model. The very same molecular descriptors are used for the calculation of solvation enthalpies. The advantages of the present model over Abraham’s LSER model is discussed along with the complementary character of the two models. Enthalpy and free-energy solvation information for pure solvents is translated into partial solvation parameters (PSP) analogous to the widely used Hansen solubility parameters and enlarge significantly their range of applications. The potential and the perspectives of the new approach for further molecular thermodynamic developments is discussed.

Abstract: Inorganic lead halide perovskite semiconductor materials exhibit great potential in the optoelectronic field due to their excellent optical and electrical properties. However, lead toxicity and limited material stability hinder their commercial applications. Consequently, the pursuit of non-toxic, stable alternatives is imperative for the sustainable development of halide-perovskite semiconductors. Non-toxic germanium-based halide perovskites, as promising candidates, have attracted considerable attention. Here, we present a systematic first-principles investigation of the structural, electronic, elastic, and optical properties of cost-effective germanium-based halide perovskites NaGeX3 (X=Cl, Br, I). Energy and phonon-spectrum calculations demonstrate that NaGeX3 with R3c space group exhibits the highest structural stability, rather than the commonly assumed cubic phase. Hybrid functional calculations reveal that the band gaps of R3c NaGeX3 decrease monotonically with increasing halogen radius, that is, 4.75 eV (NaGeCl3) → 3.76 eV (NaGeBr3) → 2.69 eV (NaGeI3), accompanied by a reduction in carrier effective masses. Additionally, mechanically stable R3c NaGeX3 exhibits lower hardness and ductility than that with the cubic phase. Optical properties indicate that NaGeX3 materials have strong absorption coefficients (> 106 cm-1) and low loss in the photon energy range of 9-11 eV, suggesting that such cost-effective germanium-based halide perovskites can be used in various optoelectronic devices in the ultraviolet region.

Abstract:

The objective of this study was to determine the most stable conformation of L-tryptophan (L-Tryp) on gold and silver nanoparticles. In addition, this work explored how these parameters were affected by analyte concentration, nanoparticle size, and pH. The purpose was to establish whether L-Tryp molecules interact with the nanoparticles through the carboxylate end, the amino group end, or both. This research has brought diverse applications in biophysics and medical diagnostics, potentially opening new avenues in these fields. Moreover, it may enrich the disciplines of chemistry and nanotechnology by offering innovative approaches for future research. These findings represent a significant advancement in understanding the interactions between L-Tryp and nanoparticles, making a meaningful contribution to biophysics and medical diagnostics. Surface-Enhanced Raman Scattering (SERS) spectra of L-Tryp in the 200–3500 cm⁻¹ spectral range were obtained using a 785 nm laser for excitation. Gold and silver nanoparticles were synthesized using the citrate reduction method. The experimental procedure involved the use of electrolytes (such as NaCl) for colloid activation, which resulted in very high SERS signals. Modification of nanoparticle surface charge was achieved by adjusting the pH of Au and Ag colloidal suspensions between 2 and 11. The SERS spectra indicate that small-sized nanoparticles require high concentrations of L-Tryp to achieve high sensitivity, whereas larger nanoparticles perform effectively at lower concentrations. The pronounced enhancement of stretching vibrations in the COO⁻ group in the SERS spectra strongly suggests that the carboxylate group attaches to silver nanoparticles (AgNPs). Conversely, for gold nanoparticle (AuNP), a new band at approximately 2136 cm⁻¹ was observed, indicating that the amino group of L-Tryp interacts with Au in its neutral form. These analyses were complemented with theoretical modeling, employing the Density Functional Theory (DFT) running under Gaussian™ to study molecular models in which L-Tryp interacted with the AgNPs and AuNPs substrates in neutral, cationic, and anionic forms.

Abstract: In this paper, we consider thermodynamic single-phase closed systems under isothermal and isobaric conditions. The state of such systems is characterized by parameters such as pressure, composition, etc., which are called degrees of freedom of the system. If the system is in thermodynamic equilibrium, then for these parameters, the value of the Gibbs function, DG, reaches a minimum value equal to the sum of the weighted chemical potentials of the individual components. The presented work shows that in complex chemical systems there may be many sets of chemical potentials giving the same value of DG, i.e., the equilibrium state is degenerate. A relationship between the maximum value of the degree of degeneracy and the composition has been found. From a topological point of view, the state of the system is represented by a planar graph lying on the surface of the topological manifold DG, formed by a path/paths of minimum length connecting all degrees of freedom of the system (vertices of the graph). Individual paths are a concatenation of edges connecting successive pairs of degrees of freedom. The length of the graph edges is equal to the weighted value of the chemical potential of the corresponding component of the system. The number of paths increases rapidly with the increase in the number of components of the system. The number of paths of minimum length depends on the configuration of the degrees of freedom of the system. In the study of model ternary systems with randomly selected 51 configurations of degrees of freedom, it was shown that in such systems only about 75% of configurations have one path of minimum length, while the rest are characterized by the existence of two or more minimum or near-minimum paths. This indicates that among ternary systems there are some in which the equilibrium state is degenerate. According to the topological representation of equilibrium states in complex systems, the degeneration of these states is a consequence of the existence of a large number of paths in such systems.

Abstract: To advance a hydrogen-based energy society, the development of efficient hydrogen storage materials is essential. In particular, such materials are expected to be lightweight and chemically stable. Moreover, they must allow for easy storage and release of hydrogen. In this study, we theoretically designed hydrogen storage and release devices based on graphene (GR)—a lightweight and chemically stable material—using a direct ab initio molecular dynamics (AIMD) approach. The target reaction in this study is the hydrogen abstraction from hydrogenated graphene, GR-H, by hydrogen atom, resulting in molecular hydrogen formation (reaction 1): GR–H + H → GR + H2 (1) Hydrogen atoms (H) can be readily generated through the discharge of H2 gas. The calculated activation energies are -0.3 kcal/mol for reaction 1. The direct AIMD calculations showed that the reaction (1) proceeds without activation barrier, and H2 is easily formed by the collision of H-atom to GR-H surface. For comparison, the addition of hydrogen atoms to graphene (reaction 2) were calculated: GR + H → GR–H  (2) The activation energies were calculated to be 5-7 kcal/mol for reaction 2. These energetic profiles indicate that both hydrogen storage and release proceed with low activation energies. On the basis of these calculations, H2-storage/release device was designed.

Abstract: This study explores the effect of E-beam radiation on gellan conformations in dilute aqueous solutions. Native and E-beam-modified gellan samples (N&EBMs) were prepared at 0.05 g/cm³ in 0.1M KCl under atmospheric conditions. Their relative viscosities were measured at different temperatures, and intrinsic viscosity and molar mass were determined using the Solomon–Ciuta and Mark-Houwink equations. The degradation of molar mass was analyzed, and first-order rate constants and degradation lifetimes were calculated. Structural properties such as the radius of gyration and second virial coefficient were evaluated, yielding scaling coefficients of 0.62 and 0.15, respectively, indicating that gellan chains adopt a perturbed coil structure in a good solvent. The shape parameter confirmed that E-beam radiation did not affect the ideal random coil structure of gellan. Chain flexibility was assessed using theoretical models, including the transition state theory (TST), freely rotating chain (FRC) model, and worm-like chain (WLC) model. According to TST, E-beam radiation reduced molar mass and activation energy while increasing activation entropy, decreasing chain flexibility but enhancing solvent quality. FRC model provided the end-to-end distance (R_θ) and characteristic ratio (C_∞), while WLC model determined the persistence length (l_p). E-beam radiation decreased R_θ and increased〖 l〗_p, suggesting reduced flexibility and improved solvent interactions. However, C_∞ remained largely unchanged, indicating that gellan retained its ideal chain structure despite radiation exposure. These findings offer insight into the structural and conformational changes in gellan under E-beam radiation, with implications for its rheological and functional properties.