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Structural and Electronic Response of New Nitroaromatic Compounds to Solvent Polarity: A DFT Study
No full textTetranitro derivatives of naphthalene and anthracene have been recognized as promising candidates for highly energetic materials (HEM), as aromaticity contributes to the stabilization of the electronic structure, making these molecules potentially less sensitive while maintaining high energetic performance. The influence of the surrounding medium on molecular geometry and electronic properties has been identified as one of the key factors directly affecting explosive sensitivity. In nitroaromatic compounds, the C–NO₂ bond is considered a trigger bond, as it represents the most likely site for the initiation of chemical decomposition under external stimuli. It has been shown that the dihedral angle, which determines the position of the nitro group relative to the molecular plane, is one of the critical structural parameters that directly affects the stability of the C–NO₂ bond and, consequently, the sensitivity of the molecule. Solvents that induce greater torsional deformations can increase sensitivity, while those that preserve planarity contribute to greater stability of nitroaromatic explosives. In this study, a computational analysis of solvent effects was performed using Density Functional Theory (DFT), specifically the B3LYP functional and 6-31G(d,p) basis set. The aim was to evaluate how solvent polarity influences the deviation of nitro groups and thereby affects molecular sensitivity. Furthermore, frontier molecular orbitals (HOMO and LUMO energies), energy gap, and dipol moments were calculated to provide a comprehensive understanding of solvent-induced conformational changes and their potential link to sensitivity. These parameters enable the assessment of electronic stability in different environments and represent a valuable tool for predicting the behavior of high-energy materials under real-world conditions. These results could be of great importance for improving existing and developing new classes of highly energetic materials with enhanced detonation characteristics.ICCBIKG 2025 : 3rd International Conference on Chemo and Bioinformatics, September 25-26, 2025; Kragujevac, Serbia
Photoelectrocatalytic Activity of ZnO/RuO2 Composites Toward HER and OER Reactions: The Importance of Surface and Bulk Oxygen Vacancies
No full textWith the aim of reducing catalysts’ cost while maintaining high performance in water splitting, ZnO and RuO2 were combined into composites with ZnO to RuO2 mass ratios of 1:1, 2:1, and 10:1. The ZnO/RuO2 composites were prepared by microwave processing of a suspension containing Zn(OH)2 in situ precipitated onto RuO2 powder, and subsequently thermally modified at 600 °C to promote heterojunction formation and alter the defect chemistry. Phase composition, crystal structure, morphology, and optical properties were analyzed in detail employing XRD, TEM/HRTEM, HAADF-STEM with EDS, PL and XPS spectroscopy. The photoelectrocatalytic (PEC) activity of the composites toward the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) was evaluated by linear sweep voltammetry in alkaline electrolyte (0.1 M NaOH, pH 13), before and after one hour of electrochemical system illumination. The analysis focused on surface and bulk oxygen vacancies, which may have a crucial impact in PEC activity, by (1) promoting charge separation and increasing the number of active sites thus enhancing PEC activity, or (2) acting as electron–hole traps and recombination centers, reducing the lifetime of photo-induced charge carriers and thus deteriorating PEC activity. The presented results demonstrate that the combination of ZnO with RuO2 in a specific mass ratio, along with controlled defect structure, offers a worthwhile route for developing bifunctional, noble-metal-reduced catalysts for green hydrogen and oxygen production
Multimodal Machine Learning Design of MXene/PANI Composites for Water-Based Supercapacitors
No full textAmong various pseudocapacitive materials, widely investigated p-type conjugated polymer, polyaniline (PANI), excels in storage applications charges due to its high gravimetric capacity (294 mAhg⁻¹), decent electrical conductivity, simple synthesis procedures and readily available raw materials [1]. Recent research efforts combine PANI nanocomposites with appropriate materials to improve processability, scalability and electrochemical properties [2]. In this work we explore potential of applying multimodal machine learning approach to design MXene/PANI composite for water-based electrochemical double-layer capacitors, aiming toward enhanced specific capacity and stability. In this work, we investigate the potential of a multimodal machine learning approach to design MXene/PANI composites for water-based electrochemical double-layer capacitors, aiming to enhance both specific capacity and stability. We leverage the aNANt database [3], which includes over 23,000 DFT-relaxed MXene structures, and apply domain-specific constraints such as the presence of polar surface groups, high electrical conductivity, structural stability, and the use of non-critical raw materials. To predict interactions and performance of PANI–MXene combinations, we employ the universal machine learning potential SchNetPack [4]. Additional input features are derived from elemental attributes and DFT-computed properties of the MXenes. Moreover, we explore atom-level word embeddings as supplementary descriptors, utilizing pretrained models such as Mat2vec [5], Chem300, Phys300, MatSci200, MatSci300, and Mixed300 [6], which are based on large corpora of materials science literature. The resulting predictions of composite stability and electrochemical performance are discussed in the context of feature contributions and model performance.5th International Meeting on Materials Science for Energy Related Applications, September 25-26, 2025, Belgrade
Pulsed laser deposition of STO thin films on rGO-protected silicon photocathodes for enhanced photoelectrochemical water splitting
No full textEpitaxial strontium titanate (STO) thin films were investigated as functional coatings for silicon (Si)-based photoelectrochemical (PEC) water splitting, providing both surface protection and enhanced photoactivity. In this study, ~10 nm-thick STO films were deposited by pulsed laser deposition (PLD) onto bare Si and Si substrates buffered with reduced graphene oxide (rGO). Interface engineering involved SrO-assisted surface deoxidation and controlled spin-coating of one to three graphene oxide layers, achieving ~50-100% surface coverage. The films were deposited at two temperatures, 515 ℃ and 700 ℃ and characterized using reflection high-energy electron diffraction (RHEED), atomic force microscopy (AFM), scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray reflectivity (XRR), and X-ray photoelectron spectroscopy (XPS). Both AFM and XRR analyses showed smoother surfaces and reduced roughness for STO films grown on rGO-buffered Si substrate. XRD results revealed that deposition at 700 ℃ led to the formation of textured films on all substrates, while growth at 515 ℃ on SrO/rGO-treated Si yielded highly crystalline STO with a dominant (002) out-of-plane orientation. These structural improvements were confirmed by RHEED patterns, which displayed sharp streaks on rGO-buffered samples, indicating superior epitaxial quality. Electrochemical characterization showed that STO/rGO photocathodes achieved superior PEC performance, with a reduced onset potential (0.24 V vs RHE), a high photocurrent density (-27.78 mA cm-2), and improved stability during operation. In contrast, non-epitaxial samples with silicate or silicide interfacial layers, especially those formed at 700 ℃ exhibited reduced activity and durability, that can be attributed to increase charge transfer resistance, as indicated by electrochemical impedance spectroscopy. These findings emphasize the crucial role of interface design and growth temperature on the structural and functional properties of oxide/Si heterostructures for PEC water splitting.5th International Meeting on Materials Science for Energy Related Applications, September 25-26, 2025, Belgrade
Enhanced photocatalytic degradation of Rhodamine B using microwave-synthesized BiVO4 nano-photocatalyst
No full textBismuth vanadate (BiVO4), a non-titania-based photocatalyst, has attracted increasing interest due to its narrow band gap and strong photocatalytic activity for water splitting and pollutant degradation under visible light irradiation1. Developing techniques for the controlled synthesis of suitable BiVO4 structures is crucial, as the material's shape significantly affects its properties2,3. So far, BiVO4 has been prepared using various methods, among which the microwave-assisted synthesis technique is widely recognized as the most practical and economical way to produce novel morphologies4. The chemistry of microwaves, with its rapid, highly controllable, and uniform heating, has opened new avenues for synthesizing efficient photocatalysts. In this work, we synthesized BiVO4 with high yield and purity, starting from bismuth nitrate pentahydrate and ammonium metavanadate, in a high-density microwave field chemical synthesis reactor, the Monowave 300 from Anton Paar, using water as the reaction medium. Heating was conducted in a closed vessel system at a temperature of 170 °C in temperature control mode. Additionally, the light yellow powder of BiVO4 underwent gamma irradiation at 20 kGy (BiVO4-20kGy) to examine the effect of gamma rays on the material's photocatalytic activity. The catalytic performance of the as-prepared BiVO4 and BiVO4-20kGy yellow powders was evaluated using a Rhodamine B (RhB) degradation test, measuring the absorbance of the aqueous solution at 554 nm. The experiments were performed using a 500 W xenon lamp as the simulated light source. Results presented in Fig. 1 clearly showed enhanced photocatalytic degradation of RhB via microwave-synthesized BiVO4 photocatalyst. After introducing light source irradiation, the absorbance of the solution gradually decreased as the degradation time increased. Moreover, when the BiVO4 photocatalyst is present, the maximum absorption after 100 minutes of illumination shows a blue shift from 554 to 500 nm, accompanied by a sharp decline in RhB absorption. In addition, gamma-ray-exposed BiVO4 samples were investigated as effective catalysts for water remediation.5th International Meeting on Materials Science for Energy Related Applications, September 25-26, 2025, Belgrade
Capacity of fullerenols to modulate neurodegeneration induced by ferroptosis: Focus on multiple sclerosis
No full textMultiple sclerosis is an inflammatory disease of the central nervous system (CNS), characterized by oligodendrocyte loss and demyelination of axons leading to neurodegeneration and severe neurological disability. Despite the existing drugs that have immunomodulatory effects an adequate therapy that slow down or stop neuronal death has not yet been found. Oxidative stress accompanied by excessive release of iron into the extracellular space, mitochondrial damage and lipid peroxidation are important factors in the controlled cell death named ferroptosis, latterly recognized in MS. As the fullerenols exhibit potent antioxidant activity, recent results imply that they could have protective effects by suppressing ferroptosis. Based on the current knowledge we addressed the main mechanisms of the protective effects of fullerenols in the CNS in relation to ferroptosis. Inhibition of inflammation, iron overload and lipid peroxidation through the signal transduction mechanism of Nuclear Factor Erythroid 2-Related Factor 2 (NRF2), chelation of heavy metals and free radical scavenging using fullerenols are proposed as benefitial strategy preventing MS progression. Current review connects ferroptosis molecular targets and important factors of MS progression, with biomedical properties and mechanisms of fullerenols’ actions, to propose new treatment strategies that could be addaptobale in other neurodegenerative diseases
Inhibitory Potential of Boscalid and Abamectin Towards Acetylcholinesterase and Butyrylcholinesterase: Computational and In Vitro Studies
No full textAbstract: The growing demand for agricultural products has led to the misuse of pesticides, resulting in the use of higher concentrations of these substances. This has led to an increase in toxicity imposed on other beneficial organisms and to the bioaccumulation of toxic pesticide concentrations in the bodies of both pests and non-target organisms, as well as in their end users, including humans. In this study, the neurotoxic potential of the commonly used pesticides abamectin (an insecticide) and boscalid (a fungicide) was evaluated. Both in vitro and in silico studies showed that human butyrylcholinesterase is not a target for abamectins B1A and B1B. Boscalid showed a modest Glide score (−28.8 kJ/mol) and a considerably higher IC50 (308.8 μM) against human butyrylcholinesterase than the approved inhibitor (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine (IC50 = 0.473 μM). However, due to its non-mutagenicity and low toxicity, structural analogues of boscalid might be considered as candidates for the symptomatic treatment of Alzheimer’s disease. Molecular dynamics simulations over 100 ns confirmed the stability of boscalid within the active site of butyrylcholinesterase, where it maintained key interactions with catalytic residues such as Trp82 and His438. These findings highlight its potential as a starting point for structure-based drug design strategies aimed at optimizing cholinesterase inhibitors with improved pharmacokinetic properties. According to absorption, distribution, metabolism, elimination, and toxicity studies, boscalid is orally active, which cannot be attributed to abamectins B1A and B1B
Silver-doped bismuth ferrite: enhanced magnetization and theoretical predictions of novel perovskite phases
No full textIn this study, we present the hydrothermal synthesis of ultrafine nanopowders
of pure BiFeO₃ (BFO) and Ag-doped Bi1-ₓAgₓFeO₃ (x = 0.01, 0.02). X-ray
diffraction confirms that all obtained samples crystallize in the R3c space group. To
further investigate structural stability, bond valence calculations (BVCs) were
employed, predicting several viable perovskite structures and shedding light on the
structural transformations induced by Ag incorporation. Magnetization studies
indicate that while the Néel temperature remains unchanged at T = 630 K across all
compositions, silver doping leads to an increase in both magnetization magnitude
and irreversibility, indicative of weak ferromagnetic behavior. Density functional
theory (DFT) calculations support this experimental observation, suggesting that Ag
substitution perturbs magnetic interactions between Fe atoms, thereby enhancing
magnetization. Additionally, electronic and magnetic properties were studied for all
phases predicted by the BVCs study. DFT predicted half-metallicity in the γ phase
of BFO, which may be of great interest for further study and potential applications.Programme and the Book of Abstracts / 8th Conference of The Serbian Society for Ceramic Materials, 8CSCS-2025, June 14-16, 2025, Belgrade, Serbia
Intelligent responsive nanosystem for precision targeting and multimodal imaging-guided high-efficient photothermal therapy against colon cancer
No full textThe effective treatment and accurate diagnosis of colon cancer still face great challenges. Surgery and chemotherapy remain the primary treatment approaches. However, significant challenges persist, including incomplete tumor resection, drug resistance, and severe side effects. The development of a promising strategy for the diagnosis and treatment of colon cancer is urgently needed. Herein, an intelligent-responsive nanosystem, methotrexate (MTX)-modified AuMn nanoparticles coated with hyaluronic acid (HA) (AMMH NPs), was developed for precision targeting and multimodal imaging-guided high-efficiency photothermal therapy (PTT) against colon cancer. HA modification enhances not only tumor-specific targeting and accumulation of the nanosystem in CD44 overexpressing colon cancer cells but also promotes intelligent response release of the nanosystem through tumor-secreted hyaluronidase (HAase), minimizing nonspecific damage of drugs to healthy tissues. After accumulating at the tumor site through targeted recognition, the nanosystem is “awakened” by HAase, releasing AuMn-MTX nanoparticles (AMM NPs). AMM NPs can effectively induce G1/S cell cycle arrest due to the MTX modification and hinder tumor cells in the S-phase that is particularly sensitive to PTT, thereby significantly enhancing PTT efficiency and promoting tumor cell apoptosis. Furthermore, the nanosystem integrates fluorescence, computed tomography (CT), and magnetic resonance imaging (MRI) capabilities, enabling precise tumor visualization and real-time guided therapy. In summary, the designed AMMH NPs, with their exceptional targeting ability, intelligent response, multimodal imaging guidance, and highly efficient PTT effects, offer an effective strategy for diagnosing and treating colon cancer. © 202
Exploring Novel Interfacial Charge Transfer Complexes Between TiO2 and Flavonoids: Theoretical Study
No full textThe formation of interfacial charge transfer (ICT) complexes
with suitable ligands is an effective method to improve the
spectral properties of materials based on titanium dioxide
(TiO2). In the presented work, six structurally different flavonoids
are studied as potential ligands for synthesizing novel TiO2-
based ICT complexes using density functional theory (DFT). The
formation of stable bidentate Ti O coordination between the
TiO2 surface and studied flavonoids is confirmed by Bader’s
quantum theory of atoms in molecules (QTAIM) analysis. The
calculated band gaps of the studied ICT complexes are within the range of 1.95–2.15 eV, which is significantly lower than the one of pristine TiO2 (3.20 eV) and it corresponds to the absorption in the visible spectral region. The lowest band gaps were found for the ICT complexes with flavonoids containing the OH group at position 3 of the C ring (myricetin, quercetin). The thermochemistry calculations revealed that the formed ICT complexes possess increased radical scavenging potential when compared to their parent flavonoids, which are well-known as naturally occurring antioxidants