87 research outputs found

    Benchmark ab initio potential energy surface mapping of the F + CH 3 NH 2 reaction

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    Ab initio computations reveal several stationary points and their relative energies at the relativistic full-configuration-interaction complete-basis-set limit along the abstraction and substitution pathways of the F + CH 3 NH 2 reaction

    Zsidó kivándorlás Magyarországról Palesztinába 1945–1949 : sorsfordító döntések - identitásválasztások

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    This essay focuses on the changes of Jewish identity after World War II and the migration of Hungarian Jews to Israel (Palestine) between 1945 and 1949. In order to understand their motivations it is important to put into context their life before and after the war, to know general trends and personal issues of migration, especially their social situation and their age distribution. Besides, we need to take into account the life of migrant Hungarian Jews in Israel (Palestine), the successful or unsuccessful integration, focusing on personal cases and stories. A part of the people who survived the Holocaust and World War II in Hungary or in the camps decided to leave their home country. Among the causes of this decision we can find the loss of the family, of movable and immovable properties, the situation of discrimination, the deprivation of Hungarian citizenship and the growing dictatorship. We can say something was broken in the Hungarian identity of the people who took part in this migration process. After the migration to the new country and the building of their life in Israel, all Hungarian Jews had different ways of life, but we can say, most of them still had connections with the Hungarian culture and identity. This has continued to the present day. It is useful to highlight important facts of the history of this migration, based on human personality and the actions of people. Sometimes it is hard to separate personal matters and general issues, since this subject is very tangible, and the objective and subjective views can be twisted. It is just because of these difficulties, and because of the lack of research and publications in this field that the work with this subject is more interesting and exciting

    Der Einfluss der Musikerziehung auf die Entwicklung des Kindes

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    U međunarodnoj pedagoškoj literaturi (Bresler, Catterall, Chapleau, Iwanaga, Miksza) naglašava se važnost istraživanja povezanosti dječjeg socioekonomskog statusa, glazbenog obrazovanja i uspješnosti učenika. Takva istraživanja potvrđuju postojanje velikih razlika između školskog uspjeha učenika koji su uključeni u glazbene aktivnosti i onih koji to nisu, u korist učenika koji se bave glazbom. Polazište za analizu empirijskog istraživanja bila je osobna baza podataka: „Učenje glazbe u Mađarskoj 2017.“ Primijenjena je kvantitativna metoda, a sudionici su sami ispunjavali pisani upitnik. Hipoteze: 1. Pretpostavljam da učenje glazbe može nadoknaditi socioekonomske nedostatke, što je vidljivo, između ostalog, u boljoj akademskoj uspješnosti i većoj motivaciji za učenje. 2. Pretpostavljam da djeca sudjeluju u glazbenim aktivnostima kako bi postigla društveno prihvaćanje, osim namjere da nauče svirati instrument. Kako bismo testirali hipoteze o kompenzacijskom učinku učenja glazbe, nastojali smo vidjeti je li bolji akademski uspjeh prisutan i u slučaju djece roditelja s nižom razinom obrazovanja ili je akademski uspjeh učenika koji se bave glazbom bolji samo kod djece roditelja koji imaju višu razinu obrazovanja. Gledajući na rezultate s gledišta školskih predmeta, utvrđeno je da učenici koji se bave glazbom imaju veći uspjeh u svim predmetima, bez obzira na školski uspjeh roditelja. U osnovnim umjetničkim školama zajedničko sviranje glazbe, bilo da se radi o komornoj glazbi, orkestralnoj ili zbornoj, dovodi do uspostavljanja posebne veze među članovima. Osjećaj pripadnosti zajednici pruža članovima podršku i osjećaj sigurnosti te djeluje kao sigurnosna mreža. Osim toga, poboljšanje nekoliko osobina ličnosti olakšano je životom u zajednici, npr. prihvaćanje vrijednosti i normi zajednice, uzajamna podrška i suradnja.In the international pedagogical literature (Bresler, Catterall, Chapleau, Iwanaga, Miksza), research of the interconnectedness of children’s socioeconomic status, music education, and student performance has been an important field. Such research confirms the presence of major differences between the school performance of students involved and those not involved in music activities, with better performance from those that study music. The basis of analyzing the empirical research was provided by a personally designed and recorded database: “Learning Music in Hungary 2017.” During the survey we used the quantitative method, in the form of a self-completed questionnaire. Hypotheses: 1. I presuppose that learning music can compensate for social disadvantages, which is observable, among others, in better academic performance, and a greater motivation for learning. 2. I presuppose that the children take part in the music related activities in order to achieve social acceptance, apart from the intention to learn how to play an instrument. To test the hypotheses on the compensatory effect of learning music we strove to see whether better academic performance was apparent in the case of children of parents with lower qualifications, too, or whether the academic performance of music learners was better only due to the higher qualifications of the parents. Looking at the findings from the aspect of school subjects it was found that music learners perform better in all subjects, regardless of their parents’ school performance. In primary art schools playing music together, whether chamber music, orchestral, or choral, establishes a special link among the members. The feeling of belonging to a community provides the members with support and a sense of safety, thus it acts as a safety net. In addition, the improvement of several personality traits is facilitated by community life, e.g. accepting the community’s values and norms, mutual support and cooperation.In der internationalen pädagogischen Literatur (Bresler, Catterall, Chapleau, Iwanaga, Miksza) ist die Erforschung der Wechselbeziehung von sozioökonomischem Status der Kinder, Musikausbildung und Schülerleistung ein wichtiger Forschungsbereich. Diese Forschung bestätigt das Vorhandensein großer Unterschiede zwischen der schulischen Leistung der Schüler, die an Musikaktivitäten beteiligt sind, und derjenigen, die nicht an Musikaktivitäten beteiligt sind, mit besseren Leistungen derer, die sich mit Musik beschäftigen. Die Grundlage für die Analyse der empirischen Untersuchung bildete eine persönlich erstellte und aufgezeichnete Datenbank: „Musiklernen in Ungarn 2017“. Während der Umfrage verwendeten wir die quantitative Methode in Form eines selbst auszufüllenden Fragebogens. Hypothesen: 1. Ich gehe davon aus, dass das Erlernen von Musik soziale Nachteile ausgleichen kann, was unter anderem in einer besseren akademischen Leistung und einer höheren Motivation zum Lernen zu beobachten ist. 2. Ich gehe davon aus, dass Kinder an musikbezogenen Aktivitäten teilnehmen, um soziale Akzeptanz zu erreichen, abgesehen von der Absicht, das Spielen eines Instruments zu erlernen. Um die Hypothesen über den kompensatorischen Effekt des Musiklernens zu testen, haben wir uns bemüht festzustellen, ob sich auch bei Kindern von Eltern mit geringerem Qualifikationsniveau eine bessere schulische Leistung zeigt, oder ob die schulische Leistung der Musikschüler nur aufgrund des höheren Qualifikationsniveaus der Eltern besser ist. Betrachtet man die Ergebnisse unter dem Aspekt der Schulfächer, so wurde festgestellt, dass Musikschüler in allen Fächern besser abschneiden, unabhängig von der Schulleistung ihrer Eltern. In den Kunstgrundschulen stellt das gemeinsame Musizieren, ob Kammermusik, Orchester oder Chor, eine besondere Verbindung zwischen den Mitgliedern her. Das Gefühl der Zugehörigkeit zu einer Gemeinschaft gibt den Mitgliedern Unterstützung und ein Gefühl der Sicherheit, somit zugleich als ein Sicherheitsnetz dienend. Darüber hinaus wird die Verbesserung mehrerer Persönlichkeitsmerkmale durch das Gemeinschaftsleben erleichtert, z.B. durch die Annahme der Werte und Normen der Gemeinschaft, gegenseitige Unterstützung und Zusammenarbeit

    Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH3CN Reaction

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    We investigate the reaction pathways of the Cl + CH3CN system: hydrogen abstraction, methyl substitution, hydrogen substitution, and cyanide substitution, leading to HCl + CH2CN, ClCN/CNCl + CH3, ClCH2CN + H, and CH3Cl + CN, respectively. Hydrogen abstraction is exothermic and has a low barrier, whereas the other channels are endothermic with high barriers. The latter two can proceed via a Walden inversion or front-side attack mechanism, and the front-side attack barriers are always higher. The C-side methyl substitution has a lower barrier and also a lower endothermicity than the N-side reaction. The computations utilize an accurate composite ab initio approach and the explicitly correlated CCSD(T)-F12b method. The benchmark classical and vibrationally adiabatic energies of the stationary points are determined with the most accurate CCSD(T)-F12b/aug-cc-pVQZ energies adding further contributions of the post-(T) and core correlation, scalar relativistic effects, spin-orbit coupling, and zero-point energy corrections. These contributions are found to be non-negligible to reach subchemical accuracy.

    A Cl/F + CH3NH2 reakciók termokémiai és dinamikai vizsgálata elméleti módszerekkel

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    During the doctoral work, our goal was to provide deeper insights into the mechanisms of the Cl/F + CH3NH2 reactions beyond the previously studied hydrogen-abstraction channels. Our plans included exploring the following reaction pathways by mapping the stationary points: substitution of one hydrogen atom of the methyl and amino groups, as well as the entire methyl and amino groups, with a chlorine or fluorine atom. Since these reactions can proceed via Walden-inversion and front-side-attack mechanisms, we aimed to identify the corresponding transition states and minimum complexes for these pathways. Additionally, we sought to improve the accuracy of the results obtained from previous studies. We intended to achieve this by applying the explicitly-correlated CCSD(T)-F12b method and calculating the following corrections: basis set effects up to aug-cc-pVQZ (for Cl + CH3NH2) and cc-pV5Z-F12 (for F + CH3NH2), post-(T) electron correlation effects up to CCSDT(Q), core-electron correlation energy contributions, scalar relativistic effects, zero-point energy (ZPE) corrections, and geometry-dependent spin–orbit coupling effects. In addition to the thermodynamic investigations of the Cl/F + CH3NH2 systems, the main motivation for the reaction dynamics research was the lack of full-dimensional, analytical potential energy surfaces (PES) in the literature. Moreover, while there have been experimental studies examining the methyl (CH3 HA) and amino hydrogen abstraction (NH2 HA) pathways, theoretical reaction dynamics analyses are notably scarce. Our aim was to develop full-dimensional, high-accuracy PESs for both systems, enabling efficient QCT simulations. Additionally, our work plan included comparing the data extracted from these simulations with experimental results. Through detailed analyses, we can provide deeper insight into the dynamics of systems belonging to the family of reactions between Cl/F atoms and organic molecules
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