TY - JOUR AU - Kfoury, Joseph AU - Oláh, Julianna TI - Role of Lewis acid/base anchor atoms in catalyst regeneration: a comprehensive study on biomimetic EP3Fe nitrogenases JF - PHYSICAL CHEMISTRY CHEMICAL PHYSICS J2 - PHYS CHEM CHEM PHYS PY - 2024 PG - 10 SN - 1463-9076 DO - 10.1039/d4cp00483c UR - https://m2.mtmt.hu/api/publication/34812401 ID - 34812401 N1 - Funding Agency and Grant Number: Hungarian Scientific Research Fund (NKFIH) [K146661]; National Research, Development and Innovation Fund of Hungary under the 2018-1.2.1-NKP funding scheme [2018-1.2.1-NKP-2018-00005]; Stipendium Hungaricum Fellowship of the Tempus Public Foundation Funding text: The authors thank the financial support of the Hungarian Scientific Research Fund (NKFIH) through grant K146661. Project no. 2018-1.2.1-NKP-2018-00005 has been implemented with the support provided from the National Research, Development and Innovation Fund of Hungary, financed under the 2018-1.2.1-NKP funding scheme. J. K. thanks the support of the Stipendium Hungaricum Fellowship of the Tempus Public Foundation. We acknowledge KIFU for awarding us access to supercomputing resources in Hungary at Debrecen, and to Komondor. AB - In the quest for sustainable ammonia synthesis routes, biomimetic complexes have been intensively studied. Here we focus on the Peter's group Fe-nitrogenase catalyst with EPPP scorpionate ligands, and explore the effect of anchor atom selection (B, Al, Ga, N and P) and the impact of chloro substitution on the phenyl rings on nitrogen fixation. The reaction profiles of complexes with Lewis basic anchor atoms exhibited energy-demanding reduction steps, with more exergonic protonation steps compared to the smoother reaction profiles observed for catalysts with Lewis acid anchor atoms, also implying that catalyst regeneration is especially challenging for catalysts with Lewis basic anchor atoms. The binding affinities of N-2 and H-2 to the complexes suggest that the autocatalytic hydrogen evolution reaction (HER), which ultimately leads to consumption of reactants and catalyst deactivation, is likely to become more prevalent for heavier anchor atoms and be more significant for Lewis basic anchor atom complexes. Out of the studied complexes, boron showed the smoothest reaction profile and the smallest affinity for H-2, which supports its superiour role as an anchor atom in accordance with experimental data. LA - English DB - MTMT ER - TY - CONF AU - Saeed, Bidar Kahnamuei AU - Hegedűs-Csondor, Katalin AU - Baják, Petra AU - Horváth, Ákos AU - Szieberth, Dénes AU - Czuppon, György AU - Vargha, Márta AU - Izsák, Bálint AU - Németh, György AU - Tóth, György AU - Erőss, Anita TI - Application of natural radionuclides in the hydrogeological characterization of karst system supplying the Lake Hévíz T2 - 54. Ifjú Szakemberek Ankétja Absztraktkötet - LIV. Meeting of Young Geoscientists Book of Abstracts PY - 2024 SP - 50 EP - 51 PG - 1 UR - https://m2.mtmt.hu/api/publication/34804501 ID - 34804501 LA - English DB - MTMT ER - TY - CONF AU - Saeed, BK AU - Hegedűs-Csondor, Katalin AU - Baják, Petra AU - Horváth, Ákos AU - Szieberth, Dénes AU - Czuppon, György AU - Vargha, Márta AU - Izsák, Bálint AU - Erőss, Anita TI - Identifying Mixing Components by Natural Tracers in the Lake Hévíz System T2 - EGU General Assembly 2024 abstract kötet PY - 2024 DO - 10.5194/egusphere-egu24-888 UR - https://m2.mtmt.hu/api/publication/34804459 ID - 34804459 LA - English DB - MTMT ER - TY - JOUR AU - Zhang, Xiaorong AU - Yarman, Aysu AU - Kovács, Norbert AU - Bognár, Zsófia AU - Gyurcsányi, Ervin Róbert AU - Bier, Frank F. AU - Scheller, Frieder W. TI - Specific features of epitope-MIPs and whole-protein MIPs as illustrated for AFP and RBD of SARS-CoV-2 JF - MICROCHIMICA ACTA J2 - MICROCHIM ACTA VL - 191 PY - 2024 IS - 5 PG - 9 SN - 0026-3672 DO - 10.1007/s00604-024-06325-0 UR - https://m2.mtmt.hu/api/publication/34785838 ID - 34785838 N1 - Institute of Biochemistry and Biology, University of Potsdam, Karl-Liebknecht Str. 24-25, Potsdam, 14476, Germany Molecular Biotechnology, Faculty of Science, Turkish-German University, Sahinkaya Cad. Beykoz, Istanbul, 34820, Turkey BME “Lendület” Chemical Nanosensors Research Group, Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Műegyetem rkp. 3, Budapest, 1111, Hungary HUN-REN-BME Computation Driven Chemistry Research Group, Műegyetem rkp. 3, Budapest, 1111, Hungary Export Date: 12 April 2024 CODEN: MIACA Correspondence Address: Zhang, X.; Institute of Biochemistry and Biology, Karl-Liebknecht Str. 24-25, Germany; email: xiaorong.zhang.1@uni-potsdam.de AB - Molecularly imprinted polymer (MIP) nanofilms for alpha-fetoprotein (AFP) and the receptor binding domain (RBD) of the spike protein of SARS-CoV-2 using either a peptide (epitope-MIP) or the whole protein (protein-MIP) as the template were prepared by electropolymerization of scopoletin. Conducting atomic force microscopy revealed after template removal and electrochemical deposition of gold a larger surface density of imprinted cavities for the epitope-imprinted polymers than when using the whole protein as template. However, comparable affinities towards the respective target protein (AFP and RBD) were obtained for both types of MIPs as expressed by the KD values in the lower nanomolar range. On the other hand, while the cross reactivity of both protein-MIPs towards human serum albumin (HSA) amounts to around 50% in the saturation region, the nonspecific binding to the respective epitope-MIPs is as low as that for the non-imprinted polymer (NIP). This effect might be caused by the different sizes of the imprinted cavities. Thus, in addition to the lower costs the reduced nonspecific binding is an advantage of epitope-imprinted polymers for the recognition of proteins. Graphical Abstract: (Figure presented.) © The Author(s), under exclusive licence to Springer-Verlag GmbH Austria, part of Springer Nature 2024. LA - English DB - MTMT ER - TY - JOUR AU - Ábrányi-Balogh, Péter AU - Molnárné Samu, Erika AU - Pánczél, János K. AU - Benkő, Zoltán AU - Simig, Gyula AU - Volk, Balázs TI - Computational Studies on the Diastereospecific Lithium Variant of Oppenauer Oxidation of a Tofisopam Intermediate JF - JOURNAL OF ORGANIC CHEMISTRY J2 - J ORG CHEM PY - 2024 PG - 6 SN - 0022-3263 DO - 10.1021/acs.joc.3c02660 UR - https://m2.mtmt.hu/api/publication/34778896 ID - 34778896 N1 - Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt. 2, Budapest, H-1117, Hungary Department of Organic Chemistry and Technology, Budapest University of Technology and Economics, Műegyetem rkp. 3, Budapest, H-1111, Hungary National Laboratory for Drug Research and Development, Magyar tudósok krt. 2, Budapest, H-1117, Hungary Directorate of Drug Substance Development, Egis Pharmaceuticals Plc., Budapest, H-1475, Hungary Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szt. Gellért tér 4, Budapest, H-1111, Hungary Export Date: 12 April 2024 CODEN: JOCEA Correspondence Address: Ábrányi-Balogh, P.; Medicinal Chemistry Research Group, Magyar tudósok krt. 2, Hungary; email: abranyi-balogh.peter@ttk.hu Correspondence Address: Volk, B.; Directorate of Drug Substance Development, Hungary; email: volk.balazs@egis.hu LA - English DB - MTMT ER - TY - JOUR AU - Hargittai, István TI - The quadruple bond-60 years - a tribute to F. Albert Cotton and other pioneers JF - STRUCTURAL CHEMISTRY J2 - STRUCT CHEM PY - 2024 PG - 4 SN - 1040-0400 DO - 10.1007/s11224-024-02310-8 UR - https://m2.mtmt.hu/api/publication/34775063 ID - 34775063 AB - The discovery of the multiple metal-metal bonds had a long history culminating in a 1964 paper by F. Albert Cotton and his associates. The pioneering works of Ida and Walter Noddack, Cyrill Brosset, Linus Pauling, and associates of the Kurnakov Institute in Moscow, are also remembered. LA - English DB - MTMT ER - TY - JOUR AU - Gál, Márton AU - Samaniego Andrade, Samantha Kathiuska AU - Fehér, Anna Éva AU - Farkas, Attila AU - Madarász, János AU - Horváth, Lili AU - Gordon, Péter AU - Kovács, Róbert Sándor AU - Nagyné László, Krisztina TI - Thermal diffusity in copper benzene-1,3,5-tricarboxylate–reduced graphite oxide mechanical composites JF - JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY J2 - J THERM ANAL CALORIM PY - 2024 PG - 13 SN - 1388-6150 DO - 10.1007/s10973-024-13021-x UR - https://m2.mtmt.hu/api/publication/34772009 ID - 34772009 N1 - Funding Agency and Grant Number: Nemzeti Kutatsi Fejlesztsi s Innovcis Hivatal [2020-3.1.1-ZFR-KVG-2020-00006]; National Research, Development and Innovation Fund of Hungary [2020-3.1.2-ZFR-KVG]; Hungarian grants [OTKA K143571, FK134277, TKP-6-6/PALY-2021]; Ministry of Culture and Innovation of Hungary from the National Research, Development and Innovation Fund [TKP2021-NVA]; Sustainable Development and Technologies National Programme of the Hungarian Academy of Sciences (FFT NP FTA); Stipendium Hungaricum scholarship program of the Hungarian Government Funding text: We extend our warm thanks to G. Bosznai (BME) for the invaluable technical assistance. This work was performed in the frame of the 2020-3.1.1-ZFR-KVG-2020-00006 project, implemented with the support provided from the National Research, Development and Innovation Fund of Hungary, financed under the 2020-3.1.2-ZFR-KVG funding scheme. This research was also funded by the Hungarian grants OTKA K143571 and FK134277. The research is part of project no Project no. TKP-6-6/PALY-2021 has been implemented with the support provided by the Ministry of Culture and Innovation of Hungary from the National Research, Development and Innovation Fund, financed under the TKP2021-NVA funding scheme. The research was also funded by the Sustainable Development and Technologies National Programme of the Hungarian Academy of Sciences (FFT NP FTA). SKSA is grateful to the Stipendium Hungaricum scholarship program of the Hungarian Government. AB - 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. LA - English DB - MTMT ER - TY - JOUR AU - Hargittai, István TI - Remembering Benoit Mandelbrot on his centennial - His fractal geometry changed our view of nature JF - STRUCTURAL CHEMISTRY J2 - STRUCT CHEM PY - 2024 PG - 5 SN - 1040-0400 DO - 10.1007/s11224-024-02290-9 UR - https://m2.mtmt.hu/api/publication/34764551 ID - 34764551 AB - The mathematician Benoit Mandelbrot (1924-2010) created a new way to look at much of nature by inventing fractal geometry. He had a varied career in which he followed his instinct and interest. He left behind a unique legacy. LA - English DB - MTMT ER - TY - JOUR AU - Hargittai, István TI - A brief note on Structural Chemistry in its 35th year of publication JF - STRUCTURAL CHEMISTRY J2 - STRUCT CHEM PY - 2024 SN - 1040-0400 DO - 10.1007/s11224-024-02309-1 UR - https://m2.mtmt.hu/api/publication/34763426 ID - 34763426 N1 - Export Date: 2 April 2024 CODEN: STCHE Correspondence Address: Hargittai, I.; Budapest University of Technology and EconomicsHungary; email: stuceditor@gmail.com LA - English DB - MTMT ER - TY - JOUR AU - Hargittai, István TI - What is Life? – 80 years: from Erwin Schrödinger to Paul Nurse JF - STRUCTURAL CHEMISTRY J2 - STRUCT CHEM PY - 2024 SN - 1040-0400 DO - 10.1007/s11224-024-02314-4 UR - https://m2.mtmt.hu/api/publication/34763424 ID - 34763424 N1 - Export Date: 2 April 2024 CODEN: STCHE Correspondence Address: Hargittai, I.; Budapest University of Technology and Economics Budapest 1521Hungary; email: stuceditor@gmail.com AB - This essay pays tribute to a most influential book by Erwin Schrödinger, published in 1944, and its afterlife, and to a recent book of the same title by Paul Nurse, alluding to what has changed in between. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024. LA - English DB - MTMT ER -