@article{MTMT:34777533,
	title = {Molecular Dynamics Study of Nanoribbon Formation by Encapsulating Cyclic Hydrocarbon Molecules inside Single-Walled Carbon Nanotube},
	url = {https://m2.mtmt.hu/api/publication/34777533},
	author = {Eskandari, Somayeh and Koltai, János and László, István and Kürti, Jenő},
	doi = {10.3390/nano14070627},
	journal-iso = {NANOMATERIALS-BASEL},
	journal = {NANOMATERIALS},
	volume = {14},
	unique-id = {34777533},
	abstract = {Carbon nanotubes filled with organic molecules can serve as chemical nanoreactors. Recent experimental results show that, by introducing cyclic hydrocarbon molecules inside carbon nanotubes, they can be transformed into nanoribbons or inner tubes, depending on the experimental conditions. In this paper, we present our results obtained as a continuation of our previous molecular dynamics simulation work. In our previous work, the initial geometry consisted of independent carbon atoms. Now, as an initial condition, we have placed different molecules inside a carbon nanotube (18,0): C5H5 (fragment of ferrocene), C5, C5+H2; C6H6 (benzene), C6, C6+H2; C20H12 (perylene); and C24H12 (coronene). The simulations were performed using the REBO-II potential of the LAMMPS software package, supplemented with a Lennard-Jones potential between the nanotube wall atoms and the inner atoms. The simulation proved difficult due to the slow dynamics of the H abstraction. However, with a slight modification of the parameterization, it was possible to model the formation of carbon nanoribbons inside the carbon nanotube.},
	year = {2024},
	eissn = {2079-4991},
	orcid-numbers = {Koltai, János/0000-0003-2576-9740; Kürti, Jenő/0000-0001-9752-2769}
}

@article{MTMT:34495390,
	title = {Szén nanocsövek belső tere mint kémiai nanoreaktor},
	url = {https://m2.mtmt.hu/api/publication/34495390},
	author = {Somayeh, Eskandari and Koltai, János and László, István and Kürti, Jenő},
	journal-iso = {FIZIKAI SZEMLE},
	journal = {FIZIKAI SZEMLE},
	volume = {73},
	unique-id = {34495390},
	issn = {0015-3257},
	year = {2023},
	pages = {319-323},
	orcid-numbers = {Koltai, János/0000-0003-2576-9740; Kürti, Jenő/0000-0001-9752-2769}
}

@article{MTMT:32896293,
	title = {Topological charges of fullerenes},
	url = {https://m2.mtmt.hu/api/publication/32896293},
	author = {Udvardi, László and László, István},
	doi = {10.1007/s10910-022-01354-7},
	journal-iso = {J MATH CHEM},
	journal = {JOURNAL OF MATHEMATICAL CHEMISTRY},
	volume = {61},
	unique-id = {32896293},
	issn = {0259-9791},
	abstract = {We defined the topological charge and bump number for fullerenes. All even fullerene isomers from C-20 up to C-70 were constructed. After optimizing the geometry of the molecules the relation between the topological charge, the bump number and the atomization energy were analysed.},
	keywords = {FULLERENES; Chemistry, Multidisciplinary; Skyrmion},
	year = {2023},
	eissn = {1572-8897},
	pages = {335-342}
}

@article{MTMT:30389595,
	title = {Self-organising formation of fullerene molecules from graphene patterns},
	url = {https://m2.mtmt.hu/api/publication/30389595},
	author = {Fülep, Dávid and Zsoldos, Ibolya and László, István},
	doi = {10.1088/1757-899X/426/1/012011},
	journal-iso = {IOP CONF SER MATER SCI ENG},
	journal = {IOP CONFERENCE SERIES: MATERIALS SCIENCE AND ENGINEERING},
	volume = {426},
	unique-id = {30389595},
	issn = {1757-8981},
	year = {2018},
	eissn = {1757-899X}
}

@article{MTMT:3392673,
	title = {Isomers of the C-84 fullerene: A theoretical consideration within energetic, structural, and topological approaches},
	url = {https://m2.mtmt.hu/api/publication/3392673},
	author = {Sabirov, DS and Ori, O and László, István},
	doi = {10.1080/1536383X.2017.1405389},
	journal-iso = {FULLER NANOTUB CAR N},
	journal = {FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES},
	volume = {26},
	unique-id = {3392673},
	issn = {1536-383X},
	abstract = {Currently, there is no common conception on the stability and achievability of fullerene isomers under the arc-discharge synthesis conditions. Different approaches operate with energetic, structural, and topological parameters of the fullerene molecules to explain why some fullerene isomers are more preferable than the others. In the present work, we have selected the most appropriate approaches based on topological roundness, information entropy, nuclear volumes, and sphericities and compared their predictions with the relevant experimental data on the C-84 fullerene isomers (obeying the isolated pentagon rule) and density functional theory estimates of their stability. We have found that the molecules of most stable (and most abundant) C-84 isomers have the minimal extremal roundness, maximal sphericity, and largest volume and vice versa. In the case of the information entropy, no correlation is observed. Interestingly, the found correlation between the volume and the stability of the C-84 isomers is unexpectedly inverse, i.e. more stable C-84 isomers have larger inner cavities inside, though traditionally large volume is associated with instability of hollow framework molecules. We assume that the large volumes allows enhancing the sphericity of the fullerene cages as we found the last one favoring the stability and the unstable C-84 fullerene cages having low volumes are far from the spherical shape. We think that the results obtained may be extrapolated to other fullerene isomeric sets and contribute to the understanding the grounds of the interconnection in the triad topology - structure - energy underlying structural chemistry.},
	keywords = {STABILITY; CARBON; FULLERENE; C-60; DEFORMATION; VOLUME; REACTIVITY; Cage; Isomerism; Polarizability; information entropy; IPR ISOMERS; ISOLATED-PENTAGON-RULE; topological roundness},
	year = {2018},
	eissn = {1536-4046},
	pages = {100-110}
}

@article{MTMT:3169730,
	title = {Position Sensitivity Study in Molecular Dynamics Simulations of Self-Organized Development of 3D Nanostructures},
	url = {https://m2.mtmt.hu/api/publication/3169730},
	author = {Fülep, Dávid and Zsoldos, Ibolya and László, István},
	doi = {10.4028/www.scientific.net/MSF.885.216},
	journal-iso = {MATER SCI FORUM},
	journal = {MATERIALS SCIENCE FORUM},
	volume = {885},
	unique-id = {3169730},
	issn = {0255-5476},
	year = {2017},
	eissn = {1662-9752},
	pages = {216-221}
}

@article{MTMT:3009113,
	title = {Topological coordinates for bar polyhex carbon structures},
	url = {https://m2.mtmt.hu/api/publication/3009113},
	author = {László, István},
	doi = {10.1007/s00214-015-1708-5},
	journal-iso = {THEOR CHEM ACC},
	journal = {THEORETICAL CHEMISTRY ACCOUNTS},
	volume = {134},
	unique-id = {3009113},
	issn = {1432-881X},
	abstract = {Very often, the basic information about a nano-structure is a topological one. Based on this topological information, we have to determine the Descartes coordinates of the atoms. In the present paper, we review first the previous results obtained by drawing graphs with the help of various matrices as the adjacency matrix, the Laplacian matrix and the Colin de Verdiere matrix. We explain why they are applicable if the atoms are on spherical surfaces. We have found recently a matrix W which could generate the Descartes coordinates for fullerenes, nanotubes and nanotori and also for nanotube junctions and coils as well. Here will be shown with examples of bar polyhex structures that using the matrix elements of smaller structures, the W matrix of larger structures can be generated.},
	keywords = {MATRIX; GRAPHS; Nanotubes; Nanostructures; GEOMETRY; embedding; drawing; Molecular graphs; Eigenvectors; Molecular structures},
	year = {2015},
	eissn = {1432-2234}
}

@CONFERENCE{MTMT:31594446,
	title = {Fullerén típusú molekulák strukturális jellemzése},
	url = {https://m2.mtmt.hu/api/publication/31594446},
	author = {Réti, Tamás and László, István and Fried, Zoltán},
	booktitle = {FMTÜ XIX. Nemzetközi Tudományos Konferencia},
	doi = {10.36243/fmtu-2014.080},
	unique-id = {31594446},
	year = {2014},
	pages = {349-352},
	orcid-numbers = {Réti, Tamás/0000-0002-8972-7884}
}

@{MTMT:2820194,
	title = {My scientific cooperation with Ante Graovac},
	url = {https://m2.mtmt.hu/api/publication/2820194},
	author = {László, István},
	booktitle = {Mathematical Chemistry Monographs},
	unique-id = {2820194},
	year = {2014},
	pages = {117-124}
}

@article{MTMT:2798540,
	title = {Toward Synthesis and Characterization of Unconventional C66 and C68 Fullerenes inside Carbon Nanotubes},
	url = {https://m2.mtmt.hu/api/publication/2798540},
	author = {Zólyomi, Viktor and Peterlik, H and Bernardi, J and Bokor, Mónika Zsuzsanna and László, István and Koltai, János and Kürti, Jenő and Knupfer, M and Kuzmany, H and Pichler, T and Simon, Ferenc},
	doi = {10.1021/jp509755x},
	journal-iso = {J PHYS CHEM C},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
	volume = {118},
	unique-id = {2798540},
	issn = {1932-7447},
	year = {2014},
	eissn = {1932-7455},
	pages = {30260-30268},
	orcid-numbers = {Bokor, Mónika Zsuzsanna/0000-0001-8883-1316; Koltai, János/0000-0003-2576-9740; Kürti, Jenő/0000-0001-9752-2769}
}