@article{MTMT:34819821,
	title = {In situ captured antibacterial action of membrane-incising peptide lamellae},
	url = {https://m2.mtmt.hu/api/publication/34819821},
	author = {el Battioui, Kamal and Chakraborty, Sohini and Wacha, András and Molnár, Dániel and Quemé-Peña, Mayra and Szigyártó, Imola Cs. and Szabó, Csenge Lilla and Bodor, Andrea and Horváti, Kata and Gyulai, Gergő and Bősze, Szilvia and Mihály, Judith and Jezsó, Bálint and Románszki, Loránd and Tóth, Judit and Varga, Zoltán and Mándity, István and Juhász, Tünde and Beke-Somfai, Tamás},
	doi = {10.1038/s41467-024-47708-4},
	journal-iso = {NAT COMMUN},
	journal = {NATURE COMMUNICATIONS},
	volume = {15},
	unique-id = {34819821},
	issn = {2041-1723},
	abstract = {Developing unique mechanisms of action are essential to combat the growing issue of antimicrobial resistance. Supramolecular assemblies combining the improved biostability of non-natural compounds with the complex membrane-attacking mechanisms of natural peptides are promising alternatives to conventional antibiotics. However, for such compounds the direct visual insight on antibacterial action is still lacking. Here we employ a design strategy focusing on an inducible assembly mechanism and utilized electron microscopy (EM) to follow the formation of supramolecular structures of lysine-rich heterochiral β 3 -peptides, termed lamellin-2K and lamellin-3K, triggered by bacterial cell surface lipopolysaccharides. Combined molecular dynamics simulations, EM and bacterial assays confirmed that the phosphate-induced conformational change on these lamellins led to the formation of striped lamellae capable of incising the cell envelope of Gram-negative bacteria thereby exerting antibacterial activity. Our findings also provide a mechanistic link for membrane-targeting agents depicting the antibiotic mechanism derived from the in-situ formation of active supramolecules.},
	year = {2024},
	eissn = {2041-1723},
	orcid-numbers = {Wacha, András/0000-0002-9609-0893; Szabó, Csenge Lilla/0000-0002-6508-3439; Bodor, Andrea/0000-0002-7422-298X; Gyulai, Gergő/0000-0002-1352-2014; Jezsó, Bálint/0000-0002-1306-4797; Románszki, Loránd/0000-0002-6347-5228; Tóth, Judit/0000-0002-0965-046X; Varga, Zoltán/0000-0002-5741-2669; Mándity, István/0000-0003-2865-6143; Beke-Somfai, Tamás/0000-0002-4788-3758}
}

@article{MTMT:34818727,
	title = {Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations},
	url = {https://m2.mtmt.hu/api/publication/34818727},
	author = {Szirmai, Ádám B. and Hégely, Bence and Tajti, Attila and Kállay, Mihály and Szalay, Péter},
	doi = {10.1021/acs.jctc.4c00104},
	journal-iso = {J CHEM THEORY COMPUT},
	journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
	unique-id = {34818727},
	issn = {1549-9618},
	year = {2024},
	eissn = {1549-9626},
	orcid-numbers = {Szirmai, Ádám B./0000-0003-2272-5574; Hégely, Bence/0000-0002-8672-2201; Tajti, Attila/0000-0002-7974-6141; Szalay, Péter/0000-0003-1885-3557}
}

@article{MTMT:34772009,
	title = {Thermal diffusity in copper benzene-1,3,5-tricarboxylate–reduced graphite oxide mechanical composites},
	url = {https://m2.mtmt.hu/api/publication/34772009},
	author = {Gál, Márton and Samaniego Andrade, Samantha Kathiuska and Fehér, Anna Éva and Farkas, Attila and Madarász, János and Horváth, Lili and Gordon, Péter and Kovács, Róbert Sándor and Nagyné László, Krisztina},
	doi = {10.1007/s10973-024-13021-x},
	journal-iso = {J THERM ANAL CALORIM},
	journal = {JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY},
	unique-id = {34772009},
	issn = {1388-6150},
	abstract = {Metal organic frameworks (MOFs) and particularly copper benzene-1,3,5-tricarboxylate (HKUST-1) are excellent materials for gas storage (e.g., CH 4 , N 2 , H 2 adsorption) and gas separation. In this work, reduced graphene oxide (RGO)–HKUST-1 mechanical mixtures were studied in order to reveal the effect of RGO content on the pressure tolerance of the texture and heat conductivity. HKUST-1 was obtained by two different synthesis routes. Air-dried MOF and RGO were thoroughly mixed prior to the compression. Powder XRD and Raman spectroscopy were used to characterize the response of the crystal structure, while low-temperature nitrogen adsorption was used the follow the adsorption properties of the pellets. Finally, the "flash" heat pulse method was used to assess the thermal properties. The gas adsorption isotherms revealed that the adsorption capacity decreases when RGO is added. Based on Raman and XRD results, we found that the synthesis route has an effect on multiple scales. We experimentally confirmed that evaluation of the thermal diffusivity requires a model more complex than the simple Fourier equation, due to the inherent heterogeneous structure of the material. A good approximation of the Fourier coefficient of thermal diffusivity was obtained using the parameters of the Guyer–Krumhansl equation. The heat pulse experiments also revealed possible size-dependent behavior.},
	year = {2024},
	eissn = {1572-8943},
	orcid-numbers = {Fehér, Anna Éva/0000-0002-2366-6388; Farkas, Attila/0000-0002-8877-2587; Kovács, Róbert Sándor/0000-0001-5822-6035; Nagyné László, Krisztina/0000-0003-4499-3983}
}

@article{MTMT:34761885,
	title = {Preparation and Characterization of Microencapsulated Ammonium Polyphosphate with Polyurethane Shell and Its Flame Retardance in Polypropylene},
	url = {https://m2.mtmt.hu/api/publication/34761885},
	author = {Nguyen Thanh, Thuy Tien and Yusifov, Ziya and Tóth, Bence and Bordácsné Bocz, Katalin and Márton, Péter and Hórvölgyi, Zoltán and Marosi, György and Szolnoki, Beáta},
	doi = {10.3390/fire7030097},
	journal-iso = {FIRE},
	journal = {FIRE},
	volume = {7},
	unique-id = {34761885},
	abstract = {Polypropylene (PP) shows no charring ability in burning due to the lack of hydroxyl functional groups; thus, the flame retardant system needs an additional amount of carbonizing agent. An ammonium polyphosphate (APP)-based all-in-one intumescent flame-retardant system was prepared by the in situ polymerization of polymeric methylene diphenyl diisocyanate (pMDI) with a glycerol-based and a glycerol–sorbitol-based polyol of high OH value. The microencapsulated APP with a polyurethane shell (MCAPP) of different polyols was characterized. The MCAPP with speculated improved flame retardant performance was selected for further evaluation in the PP matrix at different loadings by means of standard flammability tests.},
	year = {2024},
	eissn = {2571-6255},
	orcid-numbers = {Marosi, György/0000-0002-4774-2023; Szolnoki, Beáta/0000-0001-7214-9734}
}

@article{MTMT:34757834,
	title = {Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces},
	url = {https://m2.mtmt.hu/api/publication/34757834},
	author = {Csóka, József and Hégely, Bence and Nagy, Péter and Kállay, Mihály},
	doi = {10.1063/5.0194463},
	journal-iso = {J CHEM PHYS},
	journal = {JOURNAL OF CHEMICAL PHYSICS},
	volume = {160},
	unique-id = {34757834},
	issn = {0021-9606},
	abstract = {The theory of analytic gradients is presented for the projector-based density functional theory (DFT) embedding approach utilizing the Huzinaga-equation. The advantages of the Huzinaga-equation-based formulation are demonstrated. In particular, it is shown that the projector employed does not appear in the Lagrangian, and the potential risk of numerical problems is avoided at the evaluation of the gradients. The efficient implementation of the analytic gradient theory is presented for approaches where hybrid DFT, second-order Møller–Plesset perturbation theory, or double hybrid DFT are embedded in lower-level DFT environments. To demonstrate the applicability of the method and to gain insight into its accuracy, it is applied to equilibrium geometry optimizations, transition state searches, and potential energy surface scans. Our results show that bond lengths and angles converge rapidly with the size of the embedded system. While providing structural parameters close to high-level quality for the embedded atoms, the embedding approach has the potential to relax the coordinates of the environment as well. Our demonstrations on a 171-atom zeolite and a 570-atom protein system show that the Huzinaga-equation-based embedding can accelerate (double) hybrid gradient computations by an order of magnitude with sufficient active regions and enables affordable force evaluations or geometry optimizations for molecules of hundreds of atoms.},
	year = {2024},
	eissn = {1089-7690},
	orcid-numbers = {Hégely, Bence/0000-0002-8672-2201; Kállay, Mihály/0000-0003-1080-6625}
}

@article{MTMT:34742503,
	title = {Electrocatalytic nitrate reduction: The synthesis, recovery and upgradation of ammonia},
	url = {https://m2.mtmt.hu/api/publication/34742503},
	author = {Chen, Y. and Xu, B. and Nagyné László, Krisztina and Wang, Y.},
	doi = {10.1016/j.jece.2024.112348},
	journal-iso = {J ENVIRON CHEM ENG},
	journal = {JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING},
	volume = {12},
	unique-id = {34742503},
	issn = {2213-3437},
	abstract = {The nitrogen cycle has been disrupted by human activities, and a large amount of nitrate pollutants was discharged into the environment. This has resulted in an increase in nitrate levels in groundwater, posing threats to aquatic ecosystems and human health. Electrocatalytic nitrate reduction to ammonia (NRA), as an eco-friendly technology with the potential for pollution removal and resource recycling, has been widely studied. Here, focusing on the pathway of electrocatalytic nitrate reduction to achieve turning waste into valuable resources, we provide an overview of NRA from a broader perspective. The mechanisms of NRA, various electrocatalyst design strategies, and the control of reaction conditions have all been discussed in depth. Special attention is dedicated to summarizing the process of simultaneous ammonia recovery. Meanwhile, we discussed some emerging technologies developed based on NRA, such as C-N coupling and nitrate batteries. Finally, we discussed the challenges of NRA for industrial applications. This review provides a broader and comprehensive perspective on NRA, aiming to offer guidance for the catalyst design and practical application of NRA and promote the development of sustainable chemistry. © 2024 Elsevier Ltd},
	keywords = {AMMONIA; recycling; GROUNDWATER; Health risks; Nitrates; ELECTROCATALYSTS; Groundwater pollution; Human Activities; C-N coupling; C-N coupling; Ammonia synthesis; Ammonia synthesis; Aquatic ecosystems; nitrate reduction; electrocatalytic nitrate reduction; electrocatalytic nitrate reduction; resource recycling; Nitrogen cycles; Up gradations; Resources recycling; Design of electrocatalyst; Design of electrocatalysts; Recovery of ammonia; Recovery of ammonia},
	year = {2024},
	eissn = {2213-3437},
	orcid-numbers = {Nagyné László, Krisztina/0000-0003-4499-3983}
}

@article{MTMT:34719403,
	title = {Prediction of tensile modulus based on parameters of crystalline structure in polyethylene terephthalate with cold crystallization ability},
	url = {https://m2.mtmt.hu/api/publication/34719403},
	author = {Zarbali, Ali and Djaffar, I. and Kállay-Menyhárd, Alfréd},
	doi = {10.1016/j.heliyon.2024.e26122},
	journal-iso = {HELIYON},
	journal = {HELIYON},
	volume = {10},
	unique-id = {34719403},
	abstract = {This work aims to adopt a simple modulus prediction method for the crystalline poly(ethylene-terephthalate) (PET), which has strong cold-crystallization ability. Based on a single melting curve generated by calorimetry, crystallinity and average melting temperature can easily be evaluated and consequently, tensile modulus can be predicted. Nonetheless, in the case of polymers with cold crystallization behavior, such as PET, the melting process is affected by cold crystallization, impeding the simple calculation of the aforementioned important parameters. In this paper, the techniques to eradicate cold crystallization during calorimetry are presented. Accordingly, the results of a tensile modulus prediction model are presented and discussed. The crystallization and melting characteristics of PET were measured by differential scanning calorimetry (DSC). The mechanical properties of the specimens were estimated by standardized tensile tests. The specimens, which were used for mechanical tests were fabricated using conventional injection molding. The samples were annealed at different temperatures in order to obtain different crystalline structures. The results clearly indicate that the prediction technique is capable to describe the tensile modulus of PET accurately in the case of very diverse crystalline structures. © 2024 The Authors},
	keywords = {mechanical properties; Prediction Model; poly(ethylene terephthalate); Cold crystallization; melting curve},
	year = {2024},
	eissn = {2405-8440}
}

@article{MTMT:34676085,
	title = {Factors and processes determining the impact resistance of PP impact copolymers with multi-phase structure},
	url = {https://m2.mtmt.hu/api/publication/34676085},
	author = {Ferdinánd, Milán László and Jerabek, M. and Várdai, Róbert and Pregi, Emese and Lummerstorfer, T. and Gahleitner, M. and Faludi, Gábor and Móczó, János and Pukánszky, Béla},
	doi = {10.3144/expresspolymlett.2024.30},
	journal-iso = {EXPRESS POLYM LETT},
	journal = {EXPRESS POLYMER LETTERS},
	volume = {18},
	unique-id = {34676085},
	issn = {1788-618X},
	abstract = {The impact resistance of four polypropylene impact copolymers (ICPs) with multi-phase structures and widely differing characteristics was related to their structure. Blends were prepared from one of them and a high-density polyethylene (HDPE) to improve impact strength further. The structure of the materials was characterized by microscopy and dynamic mechanical thermal analysis. Mechanical properties were determined by tensile and impact testing, while local deformation processes were followed by volume strain measurements. The results obtained in the study proved that the shear-yielding of the matrix contributes the most among local processes to the increase of impact strength, while cavitation has a small effect on this latter property since its energy absorption is negligible. Both increasing elastomer content and decreasing particle size favor shear-yielding, thus improving impact strength. Considering the importance of elastomer content and elastomer particle size, a simple but very good model was created describing the dependence of the impact strength of ICPs on these latter two factors by using linear regression analysis. Although the addition of HDPE increases the fracture resistance of ICPs further, the extent of improvement is moderate, and the approach is economically disadvantageous. © BME-PT.},
	keywords = {COPOLYMERS; Regression Analysis; STRAIN; impact strength; particle size; ELASTOMER; injection molding; injection molding; Particle size analysis; Thermoanalysis; shear flow; Tensile testing; Elastomers; Polypropylenes; Deformation process; Particles sizes; Impact testing; High density polyethylenes; Local deformations; Impact behaviour; shear yielding; Impact behavior; Failure modeling; Failure modelling; High-density polyethylenes; Multi-phase structures; local deformation processes; Impact copolymers; Local deformation process},
	year = {2024},
	eissn = {1788-618X},
	pages = {406-419}
}

@article{MTMT:34641508,
	title = {Effect of binder's size and chemistry on pure aluminium-oxide vacuum formed ceramic fibre boards},
	url = {https://m2.mtmt.hu/api/publication/34641508},
	author = {Borbás, Balázs and Ádám, P. and László, N. and Temesi, O. and Vida, Á. and Nagy, B.},
	doi = {10.1016/j.oceram.2024.100553},
	journal-iso = {Open Ceramics},
	journal = {Open Ceramics},
	volume = {17},
	unique-id = {34641508},
	issn = {2666-5395},
	year = {2024}
}

@article{MTMT:34628200,
	title = {Stabilization of polyethylene with grape pomace extract: Effect of natural oil content},
	url = {https://m2.mtmt.hu/api/publication/34628200},
	author = {Takács, Kata and Slezák, Emese and Pregi, Emese and Plachi, D. and Vági, Erika and Renkeczné Tátraaljai, Dóra and Pukánszky, Béla},
	doi = {10.1016/j.polymdegradstab.2024.110678},
	journal-iso = {POLYM DEGRAD STABIL},
	journal = {POLYMER DEGRADATION AND STABILITY},
	volume = {221},
	unique-id = {34628200},
	issn = {0141-3910},
	abstract = {The winery waste of a white grape was extracted in two different ways to produce extracts, one containing the natural oil of the waste and one without it; the goal of the work was to determine the positive or negative influence of the natural oil content of the extract on its stabilization effect and efficiency. The polyphenol content of the extracts was moderate, but their DPPH assay proved their antioxidant effect. The two extracts were added to polyethylene in concentrations between 0 and 2000 ppm, and their stabilizing efficiency was determined in multiple extrusion experiments. The extracts stabilized polyethylene adequately; their efficiency was only slightly smaller than that of the commercial hindered phenolic antioxidant, Irganox 1010. The solubility of the extracts in PE is much larger, 280 ppm, than that of a flavonoid-type natural antioxidant, quercetin (15 ppm). The presence of the oil had only a slight effect on stabilization efficiency, and its influence on properties is more beneficial than harmful. It decreases interactions among polyphenol molecules, improves the processability of the polymer, and increases homogeneity slightly. Accordingly, an extraction step can be saved during the preparation of the product, thus offering an economic advantage. © 2024 The Author(s)},
	keywords = {EXTRACTION; COLOR; antioxidants; EFFICIENCY; STABILIZATION; Solubility; Solubility; polyphenols; polyphenols; Polyethylenes; wine; LONG-TERM STABILITY; Long term stability; MELT STABILIZATION; MELT STABILIZATION; grape pomace extract; grape pomace extract; grape pomace; DPPH assay; DPPH assay; winery wastes; Oil contents; natural oil; Inherent stability; Inherent stability},
	year = {2024},
	eissn = {1873-2321}
}