TY - CONF AU - Vadkerti, Bence AU - Lakatos, Csilla AU - Üneri, Haymana Serra AU - Rágyanszki, Anita AU - Farkas, Ödön AU - Juhász, Anett AU - Zsuga, Miklós AU - Kéki, Sándor AU - Nagy, Lajos ED - Majdik, Cornelia TI - Alifás diizocianátok és butan-1-ol reakcióinak kinetikai vizsgálata =$bKinetic study of the reactions between aliphatic diisocyanates and butan-1-ol T2 - XXIX. Nemzetközi Vegyészkonferencia / 29th International Conference on Chemistry PB - Erdélyi Magyar Műszaki Tudományos Társaság (EMT) C1 - Kolozsvár T3 - Nemzetközi Vegyészkonferencia, ISSN 1843-6293 PY - 2023 SP - 61 UR - https://m2.mtmt.hu/api/publication/34274180 ID - 34274180 LA - English DB - MTMT ER - TY - JOUR AU - Rózsa, Zsófia Borbála AU - Rágyanszki, Anita AU - Viskolcz, Béla AU - Szőri, Milán TI - Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties JF - COMPUTATIONAL AND THEORETICAL CHEMISTRY J2 - COMPUT THEOR CHEM VL - 1225 PY - 2023 PG - 7 SN - 2210-271X DO - 10.1016/j.comptc.2023.114162 UR - https://m2.mtmt.hu/api/publication/34002691 ID - 34002691 N1 - Institute of Chemistry, University of Miskolc, Egyetemváros A/2, Miskolc, H-3515, Hungary Higher Education and Industrial Cooperation Centre, University of Miskolc, Miskolc, H-3515, Hungary Zuse Institute Berlin, Takustraße 7, Berlin, 14195, Germany Export Date: 31 January 2024 Correspondence Address: Szőri, M.; Institute of Chemistry, Egyetemváros A/2, Hungary; email: milan.szori@uni-miskolc.hu LA - English DB - MTMT ER - TY - JOUR AU - Aljaberi , Dalal Karad Thbayh AU - Rágyanszki, Anita AU - Fiser, Béla TI - ANTIOXIDANT POTENTIAL OF BUTYLATED HYDROXYTOLUENE (BHT) – A THEORETICAL STUDY JF - MATERIALS SCIENCE AND ENGINEERING: A PUBLICATION OF THE UNIVERSITY OF MISKOLC J2 - MATER SCI ENGINEERING MISKOLC VL - 46 PY - 2021 IS - 1 SP - 63 EP - 69 PG - 7 SN - 2063-6792 UR - https://m2.mtmt.hu/api/publication/32851257 ID - 32851257 LA - English DB - MTMT ER - TY - JOUR AU - Rágyanszki, Anita AU - Fiser, Béla AU - Lee‐Ruff, Edward AU - Liebman, Joel F. TI - Photochemical Valence Isomerization to High Energy Products—Bicyclobutanes and Oxabicyclobutanes JF - PHOTOCHEMISTRY AND PHOTOBIOLOGY J2 - PHOTOCHEM PHOTOBIOL VL - 97 PY - 2021 IS - 6 SP - 1353 EP - 1364 PG - 12 SN - 0031-8655 DO - 10.1111/php.13472 UR - https://m2.mtmt.hu/api/publication/32467995 ID - 32467995 LA - English DB - MTMT ER - TY - JOUR AU - Sikora, Emőke AU - Kiss, Adrienn AU - Hutkainé Göndör, Zsuzsanna AU - Pekker, Péter AU - Kristály, Ferenc AU - Szőri, Milán AU - Rágyanszki, Anita AU - Viskolcz, Béla AU - Fiser, Béla AU - Vanyorek, László TI - Fine-tuning the catalytic activity by applying nitrogen-doped carbon nanotubes as catalyst supports for the hydrogenation of olefins JF - REACTION KINETICS MECHANISMS AND CATALYSIS J2 - REACT KINET MECH CATAL VL - 129 PY - 2020 IS - 1 SP - 95 EP - 106 PG - 12 SN - 1878-5190 DO - 10.1007/s11144-019-01705-7 UR - https://m2.mtmt.hu/api/publication/31150557 ID - 31150557 N1 - Institute of Chemistry, University of Miskolc, Miskolc-Egyetemváros, 3515, Hungary Research Institute of Biomolecular and Chemical Engineering University of Pannonia, Veszprém, 8200, Hungary Institute of Mineralogy and Geology, University of Miskolc, Miskolc-Egyetemváros, 3515, Hungary Department of Chemistry, York University, 4700 Keele Street, Toronto, ON M3J 1P3, Canada Ferenc Rákóczi II. Transcarpathian Hungarian Institute, Beregszász, 90200, Ukraine Cited By :7 Export Date: 18 November 2022 Correspondence Address: Vanyorek, L.; Institute of Chemistry, Hungary; email: kemvanyi@uni-miskolc.hu LA - English DB - MTMT ER - TY - JOUR AU - Yilei, Xue AU - Rózsa, Zsófia Borbála AU - Andrea, Guljas AU - Fiser, Béla AU - Rágyanszki, Anita AU - John, Justine Villar AU - Viskolcz, Béla AU - Csizmadia, Imre Gyula AU - Szőri, Milán TI - Model Aided Biofuel Design. A Case Study of C6H12O TS - A Case Study of C6H12O JF - MATERIALS SCIENCE AND ENGINEERING: A PUBLICATION OF THE UNIVERSITY OF MISKOLC J2 - MATER SCI ENGINEERING MISKOLC VL - 43 PY - 2018 IS - 1 SP - 108 EP - 116 PG - 9 SN - 2063-6792 UR - https://m2.mtmt.hu/api/publication/30308727 ID - 30308727 AB - The aim of this project is to find the most promising C6H12O molecular entities for use as a biofuel. To design such structures in a heuristic manner, gas-phase thermodynamic properties of all singlet C6H12O isomers (211 species) were calculated using G3MP2B3 ab initio composite method. For each isomer, the G3MP2B3 standard enthalpy of formation (Δf,298.15KH°calc), higher heating value (HHV), as well as relative molar Gibbs free energy (ΔG), standard molar entropy (S) was computed, and it was found that the computed Δf,298.15KH°calc reproduced the corresponding literature values – available only in case of 11 species – by average absolute deviation of 3.3 kJ/mol, so it can be assumed that this uncertainty can be used for the recommended Δf,298.15KH° values for the remaining molecular entities as well. These C6H12O isomers were structurally categorized into 13 subgroups according to their backbone features and functional groups. Amongst these structures, ethers have the highest HHV from which 3 ethyl tetrahydrofuran (38.3 MJ/kg) is a potential biofuel component however production from lignocellulose biomass is not yet reported and its other fuel properties has to be waited for characterization. When LD50 values were available, health risks of these compounds were also analyzed. LA - English DB - MTMT ER - TY - JOUR AU - Foo, Lois AU - Surányi, Attila AU - Galyas, Anna Bella AU - Szőri, Milán AU - Villar, John Justine AU - Viskolcz, Béla AU - Csizmadia, Imre Gyula AU - Rágyanszki, Anita AU - Fiser, Béla TI - Formation of Acetamide in Interstellar Medium JF - MOLECULAR ASTROPHYSICS J2 - MOL ASTROPHYS VL - 13 PY - 2018 SP - 1 EP - 5 PG - 5 SN - 2405-6758 DO - 10.1016/j.molap.2018.06.002 UR - https://m2.mtmt.hu/api/publication/3424734 ID - 3424734 AB - Acetamide (C2H5NO) is the largest molecule containing a peptide bond, which is an amine (-NH2) group bonded to a carbonyl (C = O) group, that has yet been detected in interstellar medium (ISM). It is also considered to be a precursor for amino acids (the building blocks of proteins). Formation of acetamide in ISM is believed to occur due based on evidence for the existence of the molecule itself and its component smaller species in ISM. A case study of acetamide is presented here, to introduce a new method to determine its possible formation reaction pathways in ISM based on the molecular formula of a species. All possible species with the same molecular formula as acetamide (C2H5NO) but with different connectivity, the so-called constitutional isomers of the molecule (198 structures, 91 unique species), were created and studied under the extreme conditions of dense molecular clouds. Acetamide was found to be the most stable of the C2H5NO isomer family. Based on the stability of the uni- and bimolecular species, eight reactions were proposed which could led to the formation of acetamide in ISM. LA - English DB - MTMT ER - TY - JOUR AU - Boros, Renáta Zsanett AU - Rágyanszki, Anita AU - Csizmadia, Imre Gyula AU - Fiser, Béla AU - Galyas, Anna Bella AU - Farkas, László AU - Viskolcz, Béla TI - Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate JF - REACTION KINETICS MECHANISMS AND CATALYSIS J2 - REACT KINET MECH CATAL VL - 124 PY - 2018 IS - 1 SP - 1 EP - 14 PG - 14 SN - 1878-5190 DO - 10.1007/s11144-018-1385-1 UR - https://m2.mtmt.hu/api/publication/3381521 ID - 3381521 AB - In the polyurethane industry, the undesirable dimerization and oligomerization of methylene diphenyl diisocyanate (MDI) are unwanted and problematic phenomena. The relative ratios of these dimers and oligomers have a strong temperature dependence, and they can be formed below and above the melting point of MDI (316.15 K). All possible structures of the isomers and their dimers were optimized, and then their thermodynamic functions were calculated at the M06-2X/6-31(d,p) level of theory. The dimerization of isocyanate groups can result in four-, five-, and six-membered rings. The four-membered ring is the most stable one due to the aromatic electrons in pi orbitals of the uretidione ring. The relative stability of the dimers is therefore influenced by the steric effects and the relative positions of isocyanate groups. The most stable dimer is the one which is formed from the reaction of the p,o- and o,p-MDI isomers due to their intrinsic interactions, which were classified, and their impact on dimer stability was discussed. LA - English DB - MTMT ER - TY - JOUR AU - Villar, JJS AU - Valdez, ARL AU - Setiadi, DH AU - Csizmadia, Imre Gyula AU - Viskolcz, Béla AU - Rágyanszki, Anita TI - An improved two-rotor function for conformational potential energy surfaces of 20 amino acid diamides JF - CANADIAN JOURNAL OF CHEMISTRY J2 - CAN J CHEM VL - 96 PY - 2018 IS - 1 SP - 58 EP - 71 PG - 14 SN - 0008-4042 DO - 10.1139/cjc-2017-0571 UR - https://m2.mtmt.hu/api/publication/3323863 ID - 3323863 AB - Predicting the three-dimensional structure of a protein from its amino acid sequence requires a complete understanding of the molecular forces that influences the protein folding process. Each possible conformation has its corresponding potential energy, which characterizes its thermodynamic stability. This is needed to identify the primary intra-and inter-molecular interactions, so that we can reduce the dimensionality of the problem, and create a relatively simple representation of the system. Investigating this problem using quantum chemical methods produces accurate results; however, this also entails large computational resources. In this study, an improved two-rotor potential energy function is proposed to represent the backbone interactions in amino acids through a linear combination of a Fourier series and a mixture of Gaussian functions. This function is applied to approximate the 20 amino acid diamide Ramachandran-type PESs, and results yielded an average RMSE of 2.36 kJ mol-1, which suggest that the mathematical model precisely captures the general topology of the conformational potential energy surface. Furthermore, this paper provides insights on the conformational preferences of amino acid diamides through local minima geometries and energy ranges, using the improved mathematical model. The proposed mathematical model presents a simpler representation that attempts to provide a framework on building polypeptide models from individual amino acid functions, and consequently, a novel method for rapid but accurate evaluation of potential energies for biomolecular simulations. © 2018 Published by NRC Research Press. LA - English DB - MTMT ER - TY - JOUR AU - Yu, CP AU - Gerlei, KZ AU - Rágyanszki, Anita AU - Jensen, SJK AU - Viskolcz, Béla AU - Csizmadia, Imre Gyula TI - Reactivity of Ala-Gly dipeptide with Β-turn secondary structure JF - CHEMICAL PHYSICS LETTERS J2 - CHEM PHYS LETT VL - 692 PY - 2018 SP - 402 EP - 406 PG - 5 SN - 0009-2614 DO - 10.1016/j.cplett.2017.12.057 UR - https://m2.mtmt.hu/api/publication/3323862 ID - 3323862 AB - The conformational space of β-turns of Ala-Gly dipeptide is analyzed theoretically using quantum mechanical methods. A number of potential minima are obtained and characterized. The potential energy surface suggests that β-turn conformers are susceptible to rapid radical formation, which leads to potential L and D epimerization. The calculated thermodynamics show that the radical mediated epimerization is possible and that the estimated barrier height for hydrogen abstraction on the Cα is the lowest for the Gly residue. © 2017 Elsevier B.V. LA - English DB - MTMT ER -