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6. ExoMol line lists XXXI: Spectroscopy of lowest eights electronic states of C$_2$

Author

Yurchenko, Sergei N., Szabó, István, Pyatenko, Elizaveta, and Tennyson, Jonathan

Subjects
Astrophysics - Solar and Stellar Astrophysics, Astrophysics - Earth and Planetary Astrophysics, Physics - Chemical Physics
Abstract

Accurate line lists for the carbon dimer, C$_2$, are presented. These line lists cover rovibronic transitions between the eight lowest electronic states: $X\,{}^{1}\Sigma_{g}^{+}$, $a\,{}^{3}\Pi_{u}$, $A\,{}^{1}\Pi_{u}$, $b\,^{3}\Sigma_{g}^{-}$, $b\,^{3}\Sigma_{g}^{-}$, $c\,^{3}\Sigma_{u}^{+}$, $d\,{}^{3}\Pi_{g}$, $B\,{}^{1}\Delta_{g}$, $B^\prime\,{}^{1}\Sigma_{g}^{+}$. Potential energy curves (PECs) and transition dipole moment curves are computed on a large grid of geometries using the aug-cc-pwCVQZ-DK/MRCI level of theory including core and core-valence correlations and scalar relativistic energy corrections. The same level of theory is used to compute spin-orbit and electronic angular momentum couplings. The PECs and couplings are refined by fitting to the empirical (MARVEL) energies of $^{12}$C$_2$ using the nuclear-motion program Duo. The transition dipole moment curves are represented as analytical functions to reduce the numerical noise when computing transition line strengths. Partition functions, full line lists, Land\'{e}-factors and lifetimes for three main isotopologues of C$_2$ ($^{12}$C$_2$,$^{13}$C$_2$ and $^{12}$C$^{13}$C) are made available in electronic form from the CDS (http://cdsarc.u-strasbg.fr) and ExoMol (www.exomol.com) databases.

Published
2018
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10. Influence of the Leaving Group on the Dynamics of a Gas Phase SN2 Reaction

Author

Stei, Martin, Carrascosa, Eduardo, Kainz, Martin A., Kelkar, Aditya H., Meyer, Jennifer, Szabó, István, Czakó, Gábor, and Wester, Roland

Subjects
Physics - Chemical Physics
Abstract

In addition to nucleophile and solvent, the leaving group has a significant influence on nucleophilic substitution (SN2) reactions. Its role is frequently discussed with respect to reactivity, but its influence on the reaction dynamics remains obscured. Here, we uncover the influence of the leaving group on the gas phase dynamics of SN2 reactions in a combined approach of crossed-beam imaging and dynamics simulations. We have studied the reaction F- + CH3Cl and compared it to F- + CH3I. For the two leaving groups Cl and I we find very similar structures and energetics, but the dynamics show qualitatively different features. Simple scaling of the leaving group mass does not explain these differences. Instead, the relevant impact parameters for the reaction mechanisms are found to be crucial, which is attributed to the relative orientation of the approaching reactants. This effect occurs on short time scales and may also prevail under solution phase conditions.

Published
2017
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12. Experimental energy levels and partition function of the $^{12}$C$_2$ molecule

Author

Furtenbacher, Tibor, Szabo, Istvan, Csaszar, Attila G., Bernath, Peter F., Yurchenko, Sergei N., and Tennyson, Jonathan

Subjects
Astrophysics - Astrophysics of Galaxies, Physics - Chemical Physics
Abstract

The carbon dimer, the $^{12}$C$_2$ molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for $^{12}$C$_2$, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5,699 rovibronic energy levels, 1,325, 4,309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the \astate\ state, corresponding to the $J=2$ total angular momentum quantum number and the $F_1$ spin-multiplet component, is 603.817(5) \cm. This well-determined energy difference should facilitate observations of singlet--triplet intercombination lines which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with {\it ab initio} variational ones based on empirically adjusted and spin-orbit coupled potential energy curves obtained using the \Duo\ code, are used to obtain a highly accurate partition function, and related thermodynamic data, for $^{12}$C$_2$ up to 4,000 K., Comment: ApJ Supplements (in press), 48 pages

Published
2016
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13. Magnetic phase diagram of an Fe monolayer on W(110) and Ta(110) surfaces based on ab initio calculations

Author

Rózsa, Levente, Udvardi, László, Szunyogh, László, and Szabó, István A.

Subjects
Condensed Matter - Strongly Correlated Electrons
Abstract

We present detailed investigations of the magnetic properties of an Fe monolayer on W and Ta (110) surfaces based on the ab initio screened Korringa-Kohn-Rostoker method. By calculating tensorial exchange coupling coefficients, the ground states of the systems are determined using atomistic spin dynamics simulations. Different types of ground states are found in the systems as a function of relaxation of the Fe layer. In case of W(110) substrate this is reflected in a reorientation of the easy axis from in-plane to out-of-plane. For Ta(110) a switching appears from the ferromagnetic state to a cycloidal spin spiral state, then to another spin spiral state with a larger wave vector and, for large relaxations, a rotation of the normal vector of the spin spiral is found. Classical Monte Carlo simulations indicate temperature-induced transitions between the different magnetic phases observed in the Fe/Ta(110) system. These phase transitions are analyzed both quantitatively and qualitatively by finite-temperature spin wave theory., Comment: 18 pages, 11 figures

Published
2015
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16. Pathophysiological background and clinical practice of lung ultrasound in COVID-19 patients: A short review

Author

Szabo Istvan-Adorjan, Gergely Ágoston, Albert Varga, Ovidiu Simion Cotoi, and Attila Frigy

Subjects
covid-19, lung ultrasound, pneumonia, Diseases of the circulatory (Cardiovascular) system, RC666-701
Abstract

The pathological consequences of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARSCoV-2) are multiple, with interstitial pneumonia and consecutive respiratory failure being the most dangerous clinical manifestations. Timely diagnosis and follow-up of pulmonary involvement need a comprehensive imaging strategy, which includes standard chest X-ray, chest computed tomography and lung ultrasound (LUS). In the last 10 years, LUS has become a useful, bedside and easily reproducible tool for lung examination. In the first part of this review, we present the pathophysiological background, technical principles and practical aspects of LUS in patients with SARS-CoV-2 infection. In the second part, the main echographic findings, their interpretation, and the clinical applications of LUS are overviewed. The review ends with the presentation of our work methodology, illustrated with images recorded from COVID-19 patients in our department.

Published
2020
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19. Right Ventricular Functional Reserve in Early-Stage Idiopathic Pulmonary Fibrosis: An Exercise Two-Dimensional Speckle Tracking Doppler Echocardiography Study

Author

Bossone, Eduardo, Gargani, Luna, Naeije, Robert, Ferrara, Francesco, Armstrong, William F., Kolias, Theodore John, Caliendo, Luigi, Cocchia, Rosangela, Citro, Rodolfo, Bellino, Michele, Radano, Ilaria, Cittadini, Antonio, D’Alto, Michele, Argiento, Paola, D’Andrea, Antonello, Carbone, Andreina, Sperlongano, Simona, Dellegrottaglie, Santo, De Luca, Nicola, Grazia, Montuori Maria, Rozza, Francesco, Russo, Valentina, Di Salvo, Giovanni, Ghio, Stefano, Grunig, Ekkerard, Marra, Alberto, Guazzi, Marco, Bandera, Francesco, Labate, Valentina, La Gerche, André, Limongelli, Giuseppe, Pacileo, Giuseppe, Verrengia, Marina, Kasprzak, Jaroslaw D., Wierzbowska Drabik, Karina, Kovacs, Gabor, Lancellotti, Patrizio, Moreo, Antonella, Casadei, Francesca, De Chiara, Benedetta, Ostenfeld, Ellen, Pieri, Francesco, Pratali, Lorenza, Saggar, Rajan, Saggar, Rajeev, Selton-Suty, Christine, Huttin, Olivier, Venner, Clément, Serra, Walter, Stanziola, Anna, Martino, Maria, Caccavo, Giovanna, Szabó, István, Varga, Albert, Agoston, Gergely, Voilliot, Darmien, Vriz, Olga, Galzerano, Domenico, Scalese, Marco, Carannante, Luca, Stanziola, Anna Agnese, and Conte, Marianna

Published
2019
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20. Genetic characterization of a multidrug-resistant Salmonella enterica serovar Agona isolated from a dietary supplement in Germany.

Author

Bartsch, Lee Julia, Borowiak, Maria, Deneke, Carlus, Gruetzke, Josephine, Hammerl, Jens-Andre, Malorny, Burkhard, Szabo, Istvan, Alter, Thomas, Nguyen, Kim Katherine, and Fischer, Jennie

Subjects
SALMONELLA enterica, MOBILE genetic elements, BACTERIAL population, DRUG resistance in bacteria, SALMONELLA
Abstract

Salmonella enterica subsp. enterica serovar Agona has a history of causing food-borne outbreaks and any emergence of multidrug-resistant (MDR) isolates in novel food products is of concern. Particularly, in food products frequently consumed without sufficient heating prior to consumption. Here, we report about the MDR isolate, 18-SA00377, which had been isolated from a dietary supplement in Germany in 2018 and submitted to the German National Reference Laboratory for Salmonella. WGS-based comparative genetic analyses were conducted to find a potential reservoir of the isolate itself or mobile genetic elements associated with MDR. As a phylogenetic analysis did not yield any closely related S. Agona isolates, either globally or from Germany, a detailed analysis of the largest plasmid (295,499 bp) was performed as it is the main carrier of resistances. A combined approach of long-read and short-read sequencing enabled the assembly of the isolate's chromosome and its four plasmids. Their characterization revealed the presence of 23 different antibiotic resistance genes (ARGs), conferring resistance to 12 different antibiotic drug classes, as well as genes conferring resistance to six different heavy metals. The largest plasmid, pSE18-SA00377-1, belongs to the IncHI2 plasmid family and carries 16 ARGs, that are organized as two distinct clusters, with each ARG associated with putative composite transposons. Through a twopronged approach, highly similar plasmids to pSE18-SA00377-1 were identified in the NCBI database and a search for Salmonella isolates with a highly similar ARG resistance profile was conducted. Mapping and structural comparisons between pSE18-SA00377-1 and these plasmids and Salmonella isolates showed that both the plasmid backbone and identical or similar ARG clusters can be found not only in Salmonella isolates, originating mostly from a wide variety of livestock, but also in a diverse range of bacterial genera of varying geographical origins and isolation sources. Thus, it can be speculated that the host range of pSE18-SA00377-1 is not restricted to Salmonella and its spread already occurred in different bacterial populations. Overall, this hints at a complex history for pSE18-SA00377-1 and highlights the importance of surveilling multidrug-resistant S. enterica isolates, especially in novel food items that are not yet heavily regulated. [ABSTRACT FROM AUTHOR]

Published
2024
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24. Genetic characterization of a multidrug-resistant Salmonella enterica serovar Agona isolated from a dietary supplement in Germany.

Author

Bartsch, Lee Julia, Borowiak, Maria, Deneke, Carlus, Gruetzke, Josephine, Hammerl, Jens-Andre, Malorny, Burkhard, Szabo, Istvan, Alter, Thomas, Nguyen, Kim Katherine, and Fischer, Jennie

Subjects
SALMONELLA enterica, MOBILE genetic elements, DIETARY supplements, BACTERIAL population, DRUG resistance in bacteria, SALMONELLA
Abstract

Salmonella enterica subsp. enterica serovar Agona has a history of causing food-borne outbreaks and any emergence of multidrug-resistant (MDR) isolates in novel food products is of concern. Particularly, in food products frequently consumed without sufficient heating prior to consumption. Here, we report about the MDR isolate, 18-SA00377, which had been isolated from a dietary supplement in Germany in 2018 and submitted to the German National Reference Laboratory for Salmonella. WGS-based comparative genetic analyses were conducted to find a potential reservoir of the isolate itself or mobile genetic elements associated with MDR. As a phylogenetic analysis did not yield any closely related S. Agona isolates, either globally or from Germany, a detailed analysis of the largest plasmid (295,499 bp) was performed as it is the main carrier of resistances. A combined approach of long-read and short-read sequencing enabled the assembly of the isolate's chromosome and its four plasmids. Their characterization revealed the presence of 23 different antibiotic resistance genes (ARGs), conferring resistance to 12 different antibiotic drug classes, as well as genes conferring resistance to six different heavy metals. The largest plasmid, pSE18-SA00377-1, belongs to the IncHI2 plasmid family and carries 16 ARGs, that are organized as two distinct clusters, with each ARG associated with putative composite transposons. Through a twopronged approach, highly similar plasmids to pSE18-SA00377-1 were identified in the NCBI database and a search for Salmonella isolates with a highly similar ARG resistance profile was conducted. Mapping and structural comparisons between pSE18-SA00377-1 and these plasmids and Salmonella isolates showed that both the plasmid backbone and identical or similar ARG clusters can be found not only in Salmonella isolates, originating mostly from a wide variety of livestock, but also in a diverse range of bacterial genera of varying geographical origins and isolation sources. Thus, it can be speculated that the host range of pSE18-SA00377-1 is not restricted to Salmonella and its spread already occurred in different bacterial populations. Overall, this hints at a complex history for pSE18-SA00377-1 and highlights the importance of surveilling multidrug-resistant S. enterica isolates, especially in novel food items that are not yet heavily regulated. [ABSTRACT FROM AUTHOR]

Published
2023
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36. On the Validation of Traffic Classification Algorithms

Author

Szabó, Géza, Orincsay, Dániel, Malomsoky, Szabolcs, Szabó, István, Hutchison, David, editor, Kanade, Takeo, editor, Kittler, Josef, editor, Kleinberg, Jon M., editor, Mattern, Friedemann, editor, Mitchell, John C., editor, Naor, Moni, editor, Nierstrasz, Oscar, editor, Pandu Rangan, C., editor, Steffen, Bernhard, editor, Sudan, Madhu, editor, Terzopoulos, Demetri, editor, Tygar, Doug, editor, Vardi, Moshe Y., editor, Weikum, Gerhard, editor, Claypool, Mark, editor, and Uhlig, Steve, editor

Published
2008
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40. Pathophysiological background and clinical practice of lung ultrasound in COVID-19 patients: A short review

Author

Albert Varga, Gergely Ágoston, Ovidiu Simion Cotoi, Szabo Istvan-Adorjan, and Attila Frigy

Subjects
medicine.medical_specialty, lcsh:Diseases of the circulatory (Cardiovascular) system, Coronavirus disease 2019 (COVID-19), Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), Point-of-Care Systems, Pneumonia, Viral, Review, 03 medical and health sciences, Betacoronavirus, 0302 clinical medicine, Medicine, pneumonia, Humans, Practice Patterns, Physicians', Pathological, Pandemics, lung ultrasound, Ultrasonography, Lung, business.industry, SARS-CoV-2, COVID-19, 030208 emergency & critical care medicine, Pathophysiology, Lung ultrasound, medicine.anatomical_structure, 030228 respiratory system, Respiratory failure, lcsh:RC666-701, Radiology, Presentation (obstetrics), Cardiology and Cardiovascular Medicine, business, Coronavirus Infections, Respiratory Insufficiency
Abstract

The pathological consequences of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) are multiple, with interstitial pneumonia and consecutive respiratory failure being the most dangerous clinical manifestations. Timely diagnosis and follow-up of pulmonary involvement need a comprehensive imaging strategy, which includes standard chest X-ray, chest computed tomography and lung ultrasound (LUS). In the last 10 years, LUS has become a useful, bedside and easily reproducible tool for lung examination. In the first part of this review, we present the pathophysiological background, technical principles and practical aspects of LUS in patients with SARS-CoV-2 infection. In the second part, the main echographic findings, their interpretation, and the clinical applications of LUS are overviewed. The review ends with the presentation of our work methodology, illustrated with images recorded from COVID-19 patients in our department.

Published
2020

44. Identification of β-lactamases in human and bovine isolates of Staphylococcus aureus strains having borderline resistance to penicillinase-resistant penicillins (PRPs) with proteomic methods

Author

Keserű, Judit Szilvia, Szabó, István, Gál, Zsuzsanna, Massidda, Orietta, Mingoia, Marina, Kaszanyitzky, Éva, Jánosi, Szilárd, Hulvely, Julianna, Csorba, Attila, Buzás, Krisztina, Hunyadi-Gulyás, Éva, Medzihradszky, Katalin F., and Biró, Sándor

Published
2011
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49. The lytic siphophage vB_StyS-LmqsSP1 reduces Typhimurium isolates on chicken skin

Author

Shakeri, Golshan, Hammerl, Jens A, Jamshidi, Abdollah, Ghazvini, Kiarash, Rohde, Manfred, Szabo, Istvan, Kehrenberg, Corinna, Plötz, Madeleine, Kittler, Sophie, and HZI,Helmholtz-Zentrum für Infektionsforschung GmbH, Inhoffenstr. 7,38124 Braunschweig, Germany.

Abstract

Phage-based biocontrol of bacteria is considered as a natural approach to combat food-borne pathogens. Salmonella spp. are notifiable and highly prevalent pathogens that cause foodborne diseases globally. In this study, six bacteriophages were isolated and further characterized that infect food-derived Salmonella isolates from different meat sources. The siphovirus VB_StyS-LmqsSP1, which was isolated from a cow´s nasal swab, was further subjected to in-depth characterization. Phage-host interaction investigations in liquid medium showed that vB_StyS-LmqsSP1 can suppress the growth of Salmonella spp. isolates at 37°C for ten hours and reduce the bacterial titer at 4°C significantly. A reduction of 1.4 to 3 log units was observed in investigations with two food-derived Salmonella isolates and one reference strain under cooling conditions using MOIs of 104 and 105. Phage application on chicken skin resulted in a reduction of about 2 log units in the tested Salmonella isolates from the first three hours throughout a one-week experiment at cooling temperature and an MOI of 105. The one-step growth curve analysis using vB_StyS-LmqsSP1 demonstrated a 60-min latent period and a burst size of 50-61 PFU/infected cell for all tested hosts. Furthermore, the genome of the phage was determined to be free from genes causing undesired effects. Based on the phenotypic and genotypic properties, LmqsSP1 was assigned as a promising candidate for biocontrol of Salmonella Typhimurium in food. Importance: Salmonella enterica is one of the major global causes of foodborne enteritis in humans. The use of chemical sanitizers for reducing bacterial pathogens in the food chain can result in the spread of bacterial resistance. Targeted and clean label intervention strategies can reduce Salmonella contamination in food. The significance of our research demonstrates the suitability of a bacteriophage (vB_StyS-LmqsSP1) for biocontrol of Salmonella enterica serovar Typhimurium on poultry due to its lytic efficacy under conditions prevailing in food production environments.

Published
2021

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