@CONFERENCE{MTMT:34274180,
	title = {Alifás diizocianátok és butan-1-ol reakcióinak kinetikai vizsgálata =$bKinetic study of the reactions between aliphatic diisocyanates and butan-1-ol},
	url = {https://m2.mtmt.hu/api/publication/34274180},
	author = {Vadkerti, Bence and Lakatos, Csilla and Üneri, Haymana Serra and Rágyanszki, Anita and Farkas, Ödön and Juhász, Anett and Zsuga, Miklós and Kéki, Sándor and Nagy, Lajos},
	booktitle = {XXIX. Nemzetközi Vegyészkonferencia / 29th International Conference on Chemistry},
	unique-id = {34274180},
	year = {2023},
	pages = {61},
	orcid-numbers = {Farkas, Ödön/0000-0002-4217-0150}
}

@article{MTMT:34002691,
	title = {Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties},
	url = {https://m2.mtmt.hu/api/publication/34002691},
	author = {Rózsa, Zsófia Borbála and Rágyanszki, Anita and Viskolcz, Béla and Szőri, Milán},
	doi = {10.1016/j.comptc.2023.114162},
	journal-iso = {COMPUT THEOR CHEM},
	journal = {COMPUTATIONAL AND THEORETICAL CHEMISTRY},
	volume = {1225},
	unique-id = {34002691},
	issn = {2210-271X},
	year = {2023},
	eissn = {2210-2728},
	orcid-numbers = {Rózsa, Zsófia Borbála/0000-0002-7881-7921; Szőri, Milán/0000-0003-4895-0999}
}

@article{MTMT:32851257,
	title = {ANTIOXIDANT POTENTIAL OF BUTYLATED HYDROXYTOLUENE (BHT) – A THEORETICAL STUDY},
	url = {https://m2.mtmt.hu/api/publication/32851257},
	author = {Aljaberi , Dalal Karad Thbayh  and Rágyanszki, Anita and Fiser, Béla},
	journal-iso = {MATER SCI ENGINEERING MISKOLC},
	journal = {MATERIALS SCIENCE AND ENGINEERING: A PUBLICATION OF THE UNIVERSITY OF MISKOLC},
	volume = {46},
	unique-id = {32851257},
	issn = {2063-6792},
	year = {2021},
	pages = {63-69},
	orcid-numbers = {Fiser, Béla/0000-0003-0603-4626}
}

@article{MTMT:32467995,
	title = {Photochemical Valence Isomerization to High Energy Products—Bicyclobutanes and Oxabicyclobutanes},
	url = {https://m2.mtmt.hu/api/publication/32467995},
	author = {Rágyanszki, Anita and Fiser, Béla and Lee‐Ruff, Edward and Liebman, Joel F.},
	doi = {10.1111/php.13472},
	journal-iso = {PHOTOCHEM PHOTOBIOL},
	journal = {PHOTOCHEMISTRY AND PHOTOBIOLOGY},
	volume = {97},
	unique-id = {32467995},
	issn = {0031-8655},
	year = {2021},
	eissn = {1751-1097},
	pages = {1353-1364},
	orcid-numbers = {Fiser, Béla/0000-0003-0603-4626}
}

@article{MTMT:31150557,
	title = {Fine-tuning the catalytic activity by applying nitrogen-doped carbon nanotubes as catalyst supports for the hydrogenation of olefins},
	url = {https://m2.mtmt.hu/api/publication/31150557},
	author = {Sikora, Emőke and Kiss, Adrienn and Hutkainé Göndör, Zsuzsanna and Pekker, Péter and Kristály, Ferenc and Szőri, Milán and Rágyanszki, Anita and Viskolcz, Béla and Fiser, Béla and Vanyorek, László},
	doi = {10.1007/s11144-019-01705-7},
	journal-iso = {REACT KINET MECH CATAL},
	journal = {REACTION KINETICS MECHANISMS AND CATALYSIS},
	volume = {129},
	unique-id = {31150557},
	issn = {1878-5190},
	year = {2020},
	eissn = {1878-5204},
	pages = {95-106},
	orcid-numbers = {Pekker, Péter/0000-0002-0463-0742; Kristály, Ferenc/0000-0002-0075-5994; Szőri, Milán/0000-0003-4895-0999; Fiser, Béla/0000-0003-0603-4626}
}

@article{MTMT:30308727,
	title = {Model Aided Biofuel Design. A Case Study of C6H12O},
	url = {https://m2.mtmt.hu/api/publication/30308727},
	author = {Yilei, Xue and Rózsa, Zsófia Borbála and Andrea, Guljas and Fiser, Béla and Rágyanszki, Anita and John, Justine Villar and Viskolcz, Béla and Csizmadia, Imre Gyula and Szőri, Milán},
	journal-iso = {MATER SCI ENGINEERING MISKOLC},
	journal = {MATERIALS SCIENCE AND ENGINEERING: A PUBLICATION OF THE UNIVERSITY OF MISKOLC},
	volume = {43},
	unique-id = {30308727},
	issn = {2063-6792},
	abstract = {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.},
	year = {2018},
	pages = {108-116},
	orcid-numbers = {Rózsa, Zsófia Borbála/0000-0002-7881-7921; Fiser, Béla/0000-0003-0603-4626; Szőri, Milán/0000-0003-4895-0999}
}

@article{MTMT:3424734,
	title = {Formation of Acetamide in Interstellar Medium},
	url = {https://m2.mtmt.hu/api/publication/3424734},
	author = {Foo, Lois and Surányi, Attila and Galyas, Anna Bella and Szőri, Milán and Villar, John Justine and Viskolcz, Béla and Csizmadia, Imre Gyula and Rágyanszki, Anita and Fiser, Béla},
	doi = {10.1016/j.molap.2018.06.002},
	journal-iso = {MOL ASTROPHYS},
	journal = {MOLECULAR ASTROPHYSICS},
	volume = {13},
	unique-id = {3424734},
	issn = {2405-6758},
	abstract = {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.},
	keywords = {ISM; Peptide bond; Molecular process; Molecular formula; C2H5NO; CHNO},
	year = {2018},
	pages = {1-5},
	orcid-numbers = {Szőri, Milán/0000-0003-4895-0999; Fiser, Béla/0000-0003-0603-4626}
}

@article{MTMT:3381521,
	title = {Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate},
	url = {https://m2.mtmt.hu/api/publication/3381521},
	author = {Boros, Renáta Zsanett and Rágyanszki, Anita and Csizmadia, Imre Gyula and Fiser, Béla and Galyas, Anna Bella and Farkas, László and Viskolcz, Béla},
	doi = {10.1007/s11144-018-1385-1},
	journal-iso = {REACT KINET MECH CATAL},
	journal = {REACTION KINETICS MECHANISMS AND CATALYSIS},
	volume = {124},
	unique-id = {3381521},
	issn = {1878-5190},
	abstract = {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.},
	keywords = {ISOMERS; OLIGOMERS; temperature dependence; Dimerization; ISOCYANATES; THERMODYNAMIC FUNCTIONS; Quantum chemistry; quantum chemical calculations; Dimers; Temperature distribution; Polymer blends; Relative stabilities; Methylene diphenyl diisocyanate; Polyurethane industry; Molecular computations},
	year = {2018},
	eissn = {1878-5204},
	pages = {1-14},
	orcid-numbers = {Boros, Renáta Zsanett/0000-0002-3458-3609; Fiser, Béla/0000-0003-0603-4626; Farkas, László/0000-0003-4328-486X}
}

@article{MTMT:3323863,
	title = {An improved two-rotor function for conformational potential energy surfaces of 20 amino acid diamides},
	url = {https://m2.mtmt.hu/api/publication/3323863},
	author = {Villar, JJS and Valdez, ARL and Setiadi, DH and Csizmadia, Imre Gyula and Viskolcz, Béla and Rágyanszki, Anita},
	doi = {10.1139/cjc-2017-0571},
	journal-iso = {CAN J CHEM},
	journal = {CANADIAN JOURNAL OF CHEMISTRY},
	volume = {96},
	unique-id = {3323863},
	issn = {0008-4042},
	abstract = {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.},
	keywords = {PROTEINS; CONFORMATIONS; Mathematical models; Functions; TOPOLOGY; RATE CONSTANTS; molecular structure; amino acids; conformational analysis; Quantum chemistry; potential energy surfaces; Potential energy; INTERMOLECULAR INTERACTIONS; Molecular physics; mathematical modeling; potential energy functions; Fourier series; potential energy surface; Conformational preferences; QUANTUM-CHEMICAL METHODS; Computational resources; BIOMOLECULAR SIMULATION; Three-dimensional structure; Backbone interactions},
	year = {2018},
	eissn = {1480-3291},
	pages = {58-71}
}

@article{MTMT:3323862,
	title = {Reactivity of Ala-Gly dipeptide with Β-turn secondary structure},
	url = {https://m2.mtmt.hu/api/publication/3323862},
	author = {Yu, CP and Gerlei, KZ and Rágyanszki, Anita and Jensen, SJK and Viskolcz, Béla and Csizmadia, Imre Gyula},
	doi = {10.1016/j.cplett.2017.12.057},
	journal-iso = {CHEM PHYS LETT},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {692},
	unique-id = {3323862},
	issn = {0009-2614},
	abstract = {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.},
	keywords = {PEPTIDES; THERMODYNAMICS; Reactive oxygen species; SECONDARY STRUCTURES; Quantum Theory; Quantum chemistry; Potential energy; BETA-TURNS; Hydrogen abstraction; Potential minima; Conformational space; RADICAL FORMATION; Quantum mechanical method; Beta turns},
	year = {2018},
	eissn = {1873-4448},
	pages = {402-406}
}