Béla Viskolcz

• Professor
• Head of Department at University of Miskolc

The energetics of peptide bond formation is an important factor not only in the design of chemical peptide synthesis but also has a role in protein biosynthesis. In this work quantum chemical calculations at ten different levels of theory including G3MP2B3 were performed on the energetics of glutathione formation. The strength of the peptide bond i...

The removal of reactive oxygen species by glutathione peroxidase involves reactions where the chalcogens O, S, and Se play a central role. The thermodynamics of the steps in the removal are investigated by electron structure calculations on a series of reactions involving these chalcogens. Analysis of the free energy- and enthalpy changes for the r...

Penicillin, travels through bodily fluids, targeting and acylatively inactivating enzymes responsible for cell-wall synthesis in gram-positive bacteria. Somehow, it avoids metabolic degradation remaining inactive en route. To resolve this ability to switch from a non-active, to a highly reactive form, we investigated the dynamic structure-activity...

All possible X-H (where X can be C, N, O or S) bond dissociation energies (BDEs) of glutathione (γ-L-glutamyl-L-cysteinyl-glycine, GSH) and its fragments have been calculated by first principle methods, and the antioxidant potential of GSH was revealed to be higher than expected in earlier studies. Electron delocalization was found to have an impor...

It has always been a question of considerable scientific interest why amino acids (and other biomolecule building blocks) formed and accumulated in the prebiotic ocean. In this study, we suggest an answer to this question for the simplest amino acid, glycine. We have shown for the first time that classical equilibrium thermodynamics can explain the...

Copper ferrite nanoparticles for use as MRI contrast agents were synthesized using two different methods. A novel microwave-assisted (MW) solvothermal method was developed and compared to a conventional 12-hour synthesis (Reflux) as an eco-friendlier approach. This innovative synthesis method successfully produced nanoparticles with enhanced proper...

Background: Subarachnoid hemorrhage is a serious condition caused by ruptured intracranial aneurysms, resulting in severe disability mainly in young adults. Cerebral vasospasm is one of the most common complication of subarachnoid hemorrhage; thus, active prevention is key to improve the prognosis. The glycosylation of proteins is a critical qualit...

Aromatic π-complexes play a significant role in various chemical and biological systems, significantly influencing their physico-chemical and spectroscopic properties. The identification of new compounds capable of π-complex formation is therefore of great interest. The paper investigates the fluorescent properties of 1,5-diisocyanonaphthalene (1,5...

In this work, α-tocopherol and trolox were studied as compounds that have high biological activity. α-Tocopherol is considered a food additive because the refining process of vegetable oils causes the depletion of this vitamin, and thus, its inclusion is required to keep them from oxidizing. Computational tools have determined the antioxidant activ...

Activated carbon (AC) and biochar (BC) are porous materials with large surface areas and widely used in environmental and industrial applications. In this study, different types of AC and BC samples were produced from Sargassum sp. by a chemical activation and pyrolysis process and compared to commercial activated carbon samples. All samples were c...

Aromatic π-complexes play a significant role in various chemical and biological systems, significantly influencing their physico-chemical and spectroscopic properties. The identification of new compounds capable of π-complex formation is therefore of great interest. The paper investigates the fluorescent properties of 1,5-diisocyanonaphthalene (1,5...

In Europe mainly at winter season the PM levels exceed air quality limits, which correlated with the operation of solid-fired boilers. More and more people are returning to using these devices due to energy shortage caused by the pandemic and regional conflicts. In addition, the phenomena of co-burning fuels and municipal waste in residential boile...

Polyurethanes (PUs) are a special class of polymeric materials that differ significantly from most other types of plastic in many aspects. They can be utilized in a wide range of products, including paints, coatings, elastomers, insulators, elastic fibers, and foams. PU foams are especially important as part of various convenience products. PU prod...

Flexible pressure sensors (FPS) are crucial for emerging applications like wearable electronics, human activity monitoring, and soft robotics. This study reports a scalable and cost‐effective approach to fabricate high‐performance piezoresistive FPS based on polyurethane‐silicone rubber (PU‐SR) nanocomposites. The synergistic integration of nitroge...

The global energy demand is steadily increasing because of the population explosion and economic growth. Fossil fuels supply around 85 % of global primary energy demand. On one hand, fulfilling the increasing energy demands is a big challenge for the next few decades. On the other hand, the continued burning of fossil fuels leads to higher CO 2 emi...

Carbodiimides are important crosslinkers in organic synthesis and are used in the iso-cyanate industry as modifier additives. Therefore, the understanding of their formation is of highimportance. In this work, we present a theoretical B3LYP/6-31G(d) and SMD solvent model andexperimental investigation of the formation of diphenylcarbodiimide (CDI) f...

The 2,4-toluenediamine (TDA) is one of the most important chemicals in the polyurethane industry, produced by the catalytic hydrogenation of 2,4-dinitrotoluene (DNT). The development of novel catalysts that can be easily recovered from the reaction mixture is of paramount importance. In our work, a NiFe2O4/N-BCNT supported magnetic catalyst was pre...

The identification of pediatric appendicitis is challenging due to the lack of specific markers thereby several factors are included in the diagnostic process such as abdominal pain, ultrasonography and altered laboratory parameters (C reactive protein, absolute neutrophil cell number and white blood cell number). The glycosylation pattern of serum...

A general mechanism for catalytic urethane formation in the presence of acid catalysts, dimethyl hydrogen phosphate (DMHP), methanesulfonic acid (MSA), and trifluoromethanesulfonic acid (TFMSA), has been studied using theoretical methods. The reaction of phenyl isocyanate (PhNCO) and butan-1-ol (BuOH) has been selected to describe the energetic and...

A sudden increase in polyurethane (PU) production necessitates viable recycling methods for the waste generated. PU is one of the most important plastic materials with a wide range of applications; however, the stability of the urethane linkage is a major issue in chemical recycling. In this work, termination reactions of a model urethane molecule,...

Toluene diamine (TDA) is a major raw material in the polyurethane industry and thus, its production is highly important. TDA is obtained through the catalytic hydrogenation of 2,4-dinitrotoluene (2,4-DNT). In this study a special hydrogenation catalyst has been developed by decomposition cobalt ferrite nanoparticles onto a natural clay-oxide nanoco...

A computational study of the stoichiometric reaction and catalytic effect of 2-dimethylaminoethanol (DMEA) in urethane formation was performed.

A new model based on the presence of excited state iminium ion (Ar=NH2+) is proposed to interpret the solvatochromic behavior of symmetric 1,5- and 1,8-diaminonaphtahelenes (DANs). The importance of using explicit solvent models during DFT calculations in protic solvents to find the proper excited structure for symmetric molecules is also highlight...

Catalysts with magnetic properties can be easily recovered from the reaction medium without loss by using a magnetic field, which highly improves their applicability. To design such systems, we have successfully combined the magnetic properties of nickel ferrite nanoparticles with the positive properties of carbon-based catalyst supports. Amine-fun...

Citation: Ilosvai, Á.M.; Forgách, L.; Kovács, N.; Heydari, F.; Szigeti, K.; Máthé, D.; Kristály, F.; Daróczi, L.; Kaleta, Z.; Viskolcz, B.; et al. Development of Polymer-Encapsulated, Amine-Functionalized Zinc Ferrite Nanoparticles as MRI Contrast Agents. Int. J. Mol. Sci. 2023, 24, 16203. https://doi.org/10.3390/ ijms242216203 Academic Editor: Liu...

Polyurethane is the most important class of polymers. It contains several urethane bonds, which connect the building blocks of the polymer. Thus, the chemical recycling and the degradation of the polymer depend on the strength of the urethane bond. To better understand polyurethane degradation at the molecular level, three model systems were create...

A theoretical study of urethane formation through the reaction of phenyl isocyanate and butan-1-ol was carried out, without and in the presence of morpholine, and 4-methylmorpholine catalysts. The reaction with and without catalysts was studied at BHandHLYP/6-31G(d) and G3MP2BHandHLYP levels of theories. The reaction mechanism in the presence of ca...

For pathogens identification, the PCR test is a widely used method, which requires the isolation of nucleic acids from different samples. This extraction can be based on the principle of magnetic separation. In our work, amine-functionalized magnesium ferrite nanoparticles were synthesized for this application by the coprecipitation of ethanolamine...

Abstract: Easy preparation, good yield and easy recovery are the key challenges in the developmentof industrial catalysts. To meet all these three criteria, we have prepared intelligent, magnetizableNiFe2O4- and CoFe2O4-supported palladium catalysts that can be easily and completely recoveredfrom the reaction medium by magnetic separation. The fast...

Catalytic activity of a palladium catalyst with a porous carbon support was prepared and tested for benzophenone hydrogenation. The selectivity and yields toward the two possible reaction products (benzhydrol and diphenylmethane) can be directed by the applied solvent. It was found that in isopropanol, the prepared support was selective towards dip...

Utilization of multivariate data analysis in catalysis research has extraordinary importance. The aim of the MIRA21 (MIskolc RAnking 21) model is to characterize heterogeneous catalysts with bias-free quantifiable data from 15 different variables to standardize catalyst characterization and provide an easy tool to compare, rank, and classify cataly...

The goal of this study was to explore and define the thermodynamic properties of one of the subspaces of 'chemical space' using a mixture of graph theory and theoretical chemistry tools. Therefore, all possible molecular structures with C 4 H 8 O 2 stoichiometry were generated, considering constitutional isomers and molecular complexes. The thermod...

Oxidative stress makes it difficult to preserve food and negatively affect the applicability of polymeric packaging. It is typically caused by an excess of free radicals, and it is dangerous to human health, resulting in the onset and development of diseases. The antioxidant ability and activity of ethylenediaminetetraacetic acid (EDTA) and Irganox...

Abstract: Aromatic isocyanides have gained a lot of attention lately as promising antifungal and anticancer drugs, as well as high-performance fluorescent analytical probes for the detection of toxic metals, such as mercury, even in vivo. Since this topic is relatively new and aromatic isocyanides possess unique photophysical properties, the unders...

Pressure sensors based on nitrogen-doped bamboo-shaped carbon nanotubes (N-BCNT) and carbon black (CB) as nanofillers, polyurethane foam (PU) as supporting substrate, and silicone rubber (SR) as a matrix were prepared. Dip coating was used to coat PU with 0.44 wt% nanofiller, including different mixing ratios of N-BCNT and CB (5:5; 6:4; 7:3; 8:2; 9...

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic has caused a global concern since its outbreak in 2019, with one of the main solutions being vaccination. Altered glycosylation has been described in patients after SARS-CoV-2 infection, while the effect of vaccination on serum glycoproteins remained unexplored. In this study...

Although 2,4-dinitrotoluene (DNT) hydrogenation to 2,4-toluenediamine (TDA) has become less significant in basic and applied research, its industrial importance in polyurethane production is indisputable. The aim of this work is to characterize, rank, and compare the catalysts of 2,4-dinitrotoluene catalytic hydrogenation to 2,4-toluenediamine by a...

A simplified, fast, and effective production method has been developed for the synthesis of manganese ferrite (MnFe2O4) magnetic nanoparticles (MNPs). In addition to the wide applicability of MnFe2O4 MNPs, this work also reports their application in DNA isolation for the first time. An ultrasonic-cavitation-assisted combustion method was applied in...

2,4-diaminotoluene (TDA) is one of the most important polyurethane precursors produced in large quantities by the hydrogenation of 2,4-dinitrotoluene using catalysts. Any improvement during the catalysis reaction is therefore of significant importance. Separation of the catalysts by filtration is cumbersome and causes catalyst loss. To solve this p...

2,4- and 2,6-isomers of toluene diisocyanates (2,4-TDI and 2,6-TDI) are important raw materials in the polyurethane industry. These reactive compounds associate even under ambient conditions to form oligomers, changing the physicochemical properties of the raw material. Kinetically and thermodynamically relevant dimerization reactions were selected...

The lipid peroxidation end product, 4-hydroxy-2-nonenal (HNE), is a secondary mediator of oxidative stress due to its strong ability to form adducts to the side chains of lysine, histidine, and cysteine residues (Cys) at increasing reactivities. This reaction can take place in various cellular environments and may be dependent on solvent. Moreover,...

Granulated carbon nanotube-supported palladium and platinum-containing catalysts were developed. By using these, remarkable catalytic activity was achieved in chlorate ion hydrogenation. Nitrogen-doped bamboo-like carbon nanotubes (N-BCNTs) loaded gel beads were prepared by using Ca2+, Ni2+ or Fe3+ ions as precursors for cross-linking of sodium alg...

In this work, three different polyurethane (PU) foams were prepared by mixing commonly used isocyanate and polyol with different isocyanate indices (1.0:0.8, 1.0:1.0, 1.0:1.1). Then, the prepared polyurethane foam samples were coated by dip-coating with a fixed ratio of nitrogen-doped, bamboo-shaped carbon nanotubes (N-BCNTs) to obtain pressure sen...

A wide variety of additives are used to improve specific characteristics of the final polymeric product. Antioxidant additives (AAs) can prevent oxidative stress and thus the damage of polymeric materials. In this work, the antioxidant potential and thus the applicability of Santowhite (SW) as synthetic and ascorbic acid (Asc) as natural AAs were e...

A kinetic and mechanistic investigation of the alcoholysis of phenyl isocyanate (PhNCO) using stoichiometric butan-1-ol (BuOH) in acetonitrile in the presence of different tertiary amine catalysts was undertaken. The reaction mechanisms without and in the presence of the experimentally applied catalysts were described by using the G3MP2BHandHLYP co...

The alcoholysis of phenyl isocyanate (PhNCO) using stoichiometric butan-1-ol (BuOH) in acetonitrile in the presence of different cyclic amine catalysts was examined using a combined kinetic and mechanistic approach. The molecular mechanism of urethane formation without and in the presence of cyclic amine catalysts was studied using the G3MP2BHandHL...

Aniline is one of the most important chemical in the polyurethane industry and it is produced by the catalytic hydrogenation of nitrobenzene. The development of novel, multifunctional catalysts, which are easily recoverable from the reaction mixture is therefore of paramount importance. Transition metal-containing ferrites decorated with palladium...

Additives play a significant role in processing and improving the properties of polymers used in many applications. Antioxidant additives are substances that can prevent oxidative stress induced deterioration of the materials. There are two main types of antioxidants, synthetic and natural. The antioxidant potential of commonly used synthetic and n...

Aniline (AN) is one of the most important compounds in the chemical industry and is prepared by the catalytic hydrogenation of nitrobenzene (NB). The development of novel, multi-functional catalysts which are easily recoverable from the reaction mixture is, therefore, of paramount importance. Compared to conventional filtration, magnetic separation...

Carbon foam was synthesized by the carbonization of 4-nitroaniline. The reaction is an alternative of the well-known “carbon snake” (or sugar snake) demonstration experiment, which leads to the formation of nitrogen-doped carbon foils due to its nitrogen content. The synthesized carbon foils were grinded to achieve an efficient catalyst support. Pa...

The use of carbon dioxide as a reagent in organic synthesis is a useful strategy for attenuating its rising atmospheric levels and satisfying modern climate change goals. One of the most promising reactions for this reason is the telomerisation of CO2 with 1,3-butadiene, which yields the highly functionalized δ-lactone, 3-ethylidene-6-vinyltetrahyd...

Industrially relevant phosgenation mechanisms of 2,4-toluenediamine (2,4-TDA) were investigated using G3MP2B3 model chemistry. Six reaction pathways had been explored, which resulted in the formation of toluene diisocyanate (2,4-TDI) including different scenarios of the ‘phosgenations first’ and ‘consecutive phosgenations’ mechanisms in both gas an...

The combination of the sonochemical activation of Ni(NO3)2 and Co(NO3)2 in the presence of Fe(NO3)3 and polyethylene glycol and consecutive heat treatment of the formed metal hydroxides offers a cheap and efficient method for the preparation of nickel ferrite and cobalt ferrite magnetic nanoparticles, which can be successfully applied in the select...

The vast majority of research and development activities begins with a detailed literature search to explore the current state-of-the-art. However, this search becomes increasingly difficult as we go into the information revolution of 21st century. The aim of the work is to establish a functional and practical mathematical model of catalyst charact...

Isocyanoaminoarenes (ICAAr-s) are a novel and versatile group of solvatochromic fluorophores. Despite their versatile applicability, such as antifungals, cancer drugs and analytical probes, they still represent a mostly unchartered territory among intramolecular charge-transfer (ICT) dyes. The current paper describes the preparation and detailed op...

Polyurethane flexible foams are widely used for a variety of applications to improve comfort and durability. Their long-term frequent use inevitably leads to the generation of waste that needs to be treated. The recycling and reuse of polyurethane waste are essential to achieve an environmentally friendly economy. The present study investigates the...

Polyurethanes (PUs) are widely used in different applications, and thus various synthetic procedures including one or more catalysts are applied to prepare them. For PU foams, the most important catalysts are nitrogen-containing compounds. Therefore, in this work, the catalytic effect of eight different nitrogen-containing catalysts on urethane for...

Maghemite particles were synthesized by using a combined combustion method and sonochemical step. Maghemite was used as carrier to prepare supported Pt and Pd catalysts after deposition via a sonochemical step. The catalysts were immediately ready to be used (metals were catalytically active) for the 2,4-dinitrotoluene hydrogenation to produce 2,4-...

Polycyclic aromatic hydrocarbons (PAHs) are mostly formed during the incomplete combustion of organic materials, but their importance and presence in materials science, and astrochemistry has also been proven. These carcinogenic persistent organic pollutants are essential in the formation of combustion generated particles as well. Due to their sign...

Cellulose grains were carbonized and applied as catalyst supports for nickel- and magnetite-promoted bimetallic palladium- and platinum-containing catalysts. The bimetallic spherical aggregates of Pd and Pt particles were created to enhance the synergistic effect among the precious metals during catalytic processes. As a first step, the cellulose b...

Carbon black supported palladium-platinum catalysts were prepared with and without nickel(II) oxide or iron(III) oxide promoter materials. By applying ultrasonic cavitation highly efficient carbon black supported catalysts were created. The designed catalyst preparation is a one-step procedure, as post-treatments (e.g. calcination, hydrogen activat...

The presence of industrially produced chemicals in water is often not monitored, while their passive transport and accumulation can cause serious damage in living cells. Molecular dynamics simulations are an effective way to understand the mechanism of the action of these pollutants. In this paper, the passive membrane transport of 1,4-dioxane, phe...

Abstract: In this study, a novel technology is reported to prepare a piezoresistive polyurethane-silicone rubber nanocomposite. Polyurethane (PU) foam was loaded with a nitrogen-doped bamboo-shaped carbon nanotube (N-BCNT) by using dip-coating, and then, impregnated with silicone rubber. PU was used as a supporting substrate for N-BCNT, while silic...

Cobalt, copper, and nickel ferrite spinel nanoparticles have been synthesized by using a combination of sonochemical treatment and combustion. The magnetic nanoparticles have been used as supports to prepare ~4 wt% palladium catalysts. The ferrites were dispersed in an ethanolic solution of Pd(II) nitrate by ultrasonication. The palladium ions were...

The catalytic hydrogenation of 2,4-dinitrotoluene (DNT) to 2,4-toluenediamine (TDA) is a key step in the production of polyurethanes; therefore, the development of efficient hydrogenation catalysts for industrial use is of paramount importance. In the present study, chromium(IV) oxide nanowires were decorated by palladium and platinum nanoparticles...

Glassy carbon foam (GCF) catalyst supports were synthesized from waste polyurethane elastomers by impregnating them in sucrose solution followed by pyrolysis and activation (AC) using N2 and CO2 gas. The palladium nanoparticles were formed from Pd(NO3)2. The formed palladium nanoparticles are highly dispersive because the mean diameters are 8.0 ± 4...

Polycyclic aromatic hydrocarbons (PAH) are harmful chemicals emitted to the environment by incomplete combustion. As the aromatic structure grows, the carcinogenic effect increases, and thus, to understand their formation mechanisms is crucial. In this work, new reaction pathways leading to benzo(a)pyrene, a PAH with well-known carcinogenic effects...

The identification of patients with different brain tumors is solely built on imaging diagnostics, indicating the need for novel methods to facilitate disease recognition. Glycosylation is a chemical modification of proteins, reportedly altered in several inflammatory and malignant diseases, providing a potential alternative route for disease detec...

A theoretical investigation of urethane formation through the reaction of phenyl iso-cyanate and methanol without and in the presence of a secondary ketimine catalyst (DBU) was carried out by using density functional theory method in gas phase and in organic solvent (THF). The reaction mechanisms have been explored, and the corresponding thermodyna...

Converting carbon dioxide to fine chemicals such as methanol using electrolytic hydrogen could be an efficient way of renewable energy storage. The conversion of CO2 to methanol is a rather complicated multistep process which is usually performed catalytically in gas phase. However, the aqueous phase conversion of CO2 is also feasible in certain co...