Multiple Coherent States for First-Principles Semiclassical Initial Value Representation Molecular Dynamics

A multiple coherent states implementation of the semiclassical approximation is introduced and employed to obtain the power spectra with a few classical trajectories. The method is integrated with the time-averaging semiclassical initial value representation to successfully reproduce anharmonicity and Fermi resonance splittings at a level of accuracy comparable to semiclassical simulations of thousands of trajectories. The method is tested on two different model systems with analytical potentials and implemented in conjunction with the first-principles molecular dynamics scheme to obtain the power spectrum for the carbon dioxide molecule.Chemistry and Chemical Biolog

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2'3'-f]-thiophene Organic Semiconductor

Recently, an optimum mobility of $8.3 cm^2/(Vs)$ has been measured for single-crystal organic field-effect transistors based on the dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]-thiophene (DNTT) molecule. Here, on the basis of quantum chemistry calculations and molecular dynamics simulations, we investigate the microscopic charge transport parameters of the DNTT molecule and crystal. Our findings confirm that the moderate anisotropy of the hole mobility in DNTT is highly dependent on the presence of in-plane herringbonelike intermolecular interactions with large electronic coupling (transfer integral) values (ca. 0.1 eV). Also, we demonstrate that the π-extended heteroaromatic structure leads to strong electronic coupling interactions among neighboring molecules and to a decrease of the intramolecular reorganization energy. In DNTT, thermal modulations of the electronic couplings at 300 K remain small when compared to those exhibited by the pentacene single crystal. This theoretical study suggests that heteroacenes are a promising route toward high-mobility organic semiconductor materials. Charge transport is discussed in the framework of both band and hopping models.Chemistry and Chemical Biolog

Değişen politikalar, değişen hayatlar: Tek-endüstrili kentlerde yerel gelişme ve özelleştirme rabıtası

This paper dwells on how single-industry towns (SITs) locally develop and are affected by the privatization of those dominant sectors. To do so, we attempt to discuss the potential results of local development and privatization tension in SITs. Typically, SITs are where one dominant industry becomes the leading actor in the local socioeconomic structure. As a result of the statist planning approach, the SIT policy was implemented in Türkiye by the Central Governments for years, starting with the Five-Years Industrial Development Plans in 1934 and 1938. In line with these plans, building state-owned firms (SOFs) in specific locations implies fostering local and regional socioeconomic development while accelerating national industrial progress. Nevertheless, this statist and well-planned policy to utilize SOFs for SIT formation has shifted over the years. Under the local socioeconomic influence of an SOF, Erdemir, the city of Karadeniz Ereğli, Türkiye, has been a typical case of SIT formation. The Turkish Government’s policy to build the iron and steel company in the small coastal town during the 1960s stimulated the city’s evolution to an industrial city and reformed its structure as an SIT. However, the heritage of the early Republic’s planned statist policies that lasted more than forty years in Ereğli has shifted with the privatization of Erdemir in 2006. Whereas Erdemir’s privatization contributed to the national economic growth, the city’s local socio-economic development has shrunk. This paper, utilizing a qualitative research design following a theoretical discussion through secondary data sources, asserts that SITs are locally vulnerable to Central Governments’ policy shifts and especially privatization. Hence, we stress that the Governments’ shifting policies regarding local areas deeply affect those local people’s lives.Bu çalışma, tek-endüstrili kentlerin (TEK) yerel olarak nasıl geliştiğine ve barındırdıkları baskın aktörlerin özelleştirilmelerinden nasıl etkilendiğine vurgu yapmaktadır. Bu bağlamda, araştırmada TEK’ler özelinde yerel gelişme ve özelleştirme geriliminin sonuçları gösterilmeye çalışılmıştır. Genel olarak TEK’ler, yerel sosyoekonomik yapıda tek bir baskın endüstriyel kuruluşun lider aktör olduğu yerlerdir. Devletçi uygulamaların bir sonucu olarak Türkiye’de merkezi hükümetler uzun yıllar boyunca TEK politikalarını uygulamıştır. Bu politikalar, belirli bölgelerde kamu fabrikalarının kurulmasıyla ülke çapında sanayi ilerlemesini güçlendirirken aynı zamanda yerel ve bölgesel sosyoekonomik gelişmeyi de desteklemeyi ifade etmektedir. Ancak geçen zamanda, kamu fabrikaları aracılığıyla TEK’lerin kurulması yönündeki devletçi politika değişime uğramıştır. Bir kamu fabrikası olan Erdemir’in yerel sosyoekonomik etkisi altısındaki Karadeniz Ereğli, Türkiye, TEK yapılanması için tipik bir örnektir. Merkezi hükümetin 1960’lı yıllarda gerçekleştirdiği bir sahil kasabasında demir çelik fabrikası kurulması politikası, Ereğli’nin bir sanayi kentine evrilmesini ve TEK olarak yeniden kurgulanmasını dürtülemiştir. Ancak Ereğli’de kırk yıl boyunca takip edilen devletçi politika, Erdemir’in 2006’da özelleştirilmesi ile terk edilmiştir. Erdemir’in özelleştirilmesi ülkenin ekonomik büyümesini desteklerken, kentin yerel sosyoekonomik gelişimini engellemiştir. Bu çalışma, nitel araştırma deseni aracılığıyla TEK’lerin merkezi hükümetlerin politika değişimlerine ve özelleştirmelere yerel kırılganlığını ileri sürmektedir. Böylece, değişen politikalar, bireylerin hayatlarını da derinden etkilemektedir

Wind Energy in Izmir - How to Face the Extra Demand Caused by the Population Increase?

Tato práce byla napsána za účelem uspokojení mimořádné poptávky po elektřině, která bude způsobena nárůstem populace v Izmiru v příštích 10 letech s větrnou energií. Práce obsahuje předpoklady o tom, kolik elektřiny potřebujeme pro dva scénáře, kdy jedním je nejmenší nárůst počtu obyvatel a druhým nejvyšší očekávaný nárůst počtu obyvatel, informace o výrobě větrné energie v Turecku a Izmiru a technická a ekonomická hodnocení které zahrnují potřebné množství turbín a investice pro oba scénáře změny populace.This thesis was written to fulfill the extra demand for electricity which will be caused by the population rise in Izmir in the next 10 years with wind energy. The thesis includes assumptions on how much electricity do we need for two scenarios where one is the least amount of population rise and the second is the highest amount of population rise expected, information on wind energy production in Turkey and Izmir, and technical and economical evaluations which include the needed amount of turbines and the investment for both scenarios of population change

A perspective on critical security concept and international migration nexus through Copenhagen School: The quest for societal security

This study dwells on the quest for a critical security perspective on international migration. Therefore, how international migration could be perceived through critical security studies is the main research question of this study. Critical Security Studies (CSS) or Welsh School of security studies emerged after Robert Cox’s debate between problem-solving and critical theories, especially after the 1990s. In this respect, CSS focus on questioning the mainstream theories and their interpretation of security. Instead of accepting the state as the referent object, critical security studies provide other elements that may be threatened, so that related to the security. On the one hand, CSS is, therefore, critical against the traditional approaches to security as realism and liberalism. Securitization, on the other hand, as Copenhagen School provided a speech act to put an issue into the field of security. International migration is one of the accurate examples of securitization. In this study, we employed CSS and securitization perspectives to international migration to understand how international migration could be assessed through critical theories

Refugees in urban areas: Otherness, exclusion, and survival

This study examined otherness and exclusion concerning urban refugees in Türkiye by analyzing how the urban creates or prevents the exclusion of urban refugees. Urban refugees account for more than 90% of refugees in Türkiye and consequently, represent a prominent phenomenon in migration studies. Integration is a two-sided and bilateral process performed by refugees and the state. However, in urban areas, the state’s role is limited. Urbanization acts as a tool for the integration or disintegration of refugees. Historically, exclusionary practices toward refugees and groups labeled as others by the settled ones have been observed. Thus, refugees become vulnerable in urban areas in terms of exclusion and otherness. Yet, urbanization might be a chance for better integration into the local culture. In this respect, this study explored the effect of urban areas on refugees and whether they facilitate or hinder the refugee integration process. To do so, we conducted in-depth interviews with urban refugees in Afyonkarahisar. This study suggests that urbanization could be both a positive and negative determinant of refugee integration depending on whether the urban policy aims at integration or not

An empirical analysis of securitization discourse in the European Union

This study aims to analyse the empirical background of securitisation in the European Union (EU). Using panel data, this research covers the period between 2006 and 2018 and analyses 24 EU countries. Copenhagen School claims that securitisation is a speech act of powerful actors. In the case of the EU, politicians and media are the main actors in the securitisation of immigration. In this respect, immigration has been labelled by these actors as a potential threat to the welfare state, European identity, and internal security. Various literature discusses that the securitisation of immigration in the EU has accelerated especially after 9/11. Contrary to the existing literature, this study focuses on the EU to analyse whether the securitisation of immigration has an empirical base. This study’s key finding is that there is no solid empirical result to support the securitisation discourse in the EU to the extent that immigration strongly threatens national security

Amerikan stratejik kültürü ve dış politikasını Robert Kagan üzerinden anlamak: Bir inceleme

This study is an outcome of the IR663 Ph.D. level course at METU Department of International Relations. Hence, the author wants to thank Prof.Dr. Huseyin Bagci, the instructor of the course, for his guidance and support.This paper aims to understand how the American strategic culture and perception of security have been shaped over time and what its main features are. American strategic culture has been nourished from the historical, geographical, and political realities of the country. Being a country founded by immigrants, making a great America was also part of the nation-building process. Moreover, the continent's geographical conditions have led the United States of America to be a more powerful state to intervene in political and military issues worldwide. According to Robert Kagan, the interventionist character, the role of security provider, and disfavoring the international law and organizations are the American foreign policy's main features. In this respect, this paper focuses on these three aspects and evaluate them in its limitation. Although there are many studies upon American foreign policy, this study diverges itself from the existing literature by putting Robert Kagan’s interpretations to its center.Bu çalışma, Amerikan stratejik kültürü ve güvenlik algısının zamanla nasıl şekillendiğini ve temel özelliklerinin neler olduğunu anlamayı amaçlamaktadır. Amerikan stratejik kültürü, ülkenin tarihsel, coğrafi ve siyasal gerçekliklerinden beslenmektedir. Göçmenler tarafından kurulmuş bir ülke olarak Amerika’nın güçlü bir ülke yapılması aynı zamanda ulus inşası sürecinin de bir parçasıydı. Dahası, kıtanın coğrafi koşulları Amerika Birleşik Devletleri’ni dünya çapında siyasal ve askeri olaylara müdahale etmek için daha da güçlü bir devlet yapmaya itmiştir. Robert Kagan’a göre, müdahalecilik, güvenlik sağlayıcılık ve uluslararası hukuku ve organizasyonları ikinci plana atmak Amerikan dış politikasının temel özellikleridir. Bu bağlamda çalışma, bu üç boyuta odaklanmakta ve bunları değerlendirerek kısıtlanmıştır. Amerikan dış politikası üzerine yazılmış birçok çalışma olsa da bu çalışma Robert Kagan’ın yaklaşımlarını merkeze alarak kendini mevcut literatürden farklılaştırmaktadır

Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics

In this perspective we explore the use of strategies from drug discovery, pattern recognition, and machine learning in the context of computational materials science. We focus our discussion on the development of donor materials for organic photovoltaics by means of a cheminformatics approach. These methods enable the development of models based on molecular descriptors that can be correlated to the important characteristics of the materials. Particularly, we formulate empirical models, parametrized using a training set of donor polymers with available experimental data, for the important current–voltage and efficiency characteristics of candidate molecules. The descriptors are readily computed which allows us to rapidly assess key quantities related to the performance of organic photovoltaics for many candidate molecules. As part of the Harvard Clean Energy Project, we use this approach to quickly obtain an initial ranking of its molecular library with 2.6 million candidate compounds. Our method reveals molecular motifs of particular interest, such as the benzothiadiazole and thienopyrrole moieties, which are present in the most promising set of molecules.Chemistry and Chemical Biolog

Why is there no Third World War yet?

This study questions why World War III (WWIII) has not happened in more than 75 years since World War II (WWII). World War I (WWI) and WWII were among the most significant events of the 20th century in political and military terms. However, the process that ended with WWI and WWII had started at least in the 19th century. The imbalance in the international area, uneven armament, lack of the global economic market, and non-existence of international organizations triggered WWI and WWII. In this regard, this study analyzes the lack of WWIII through two main theories of International Relations (IR). The economic interdependence and the emergence of the global market from the liberal perspective as well as the international law and organizations and increasing armament and balance of terror through realism have been used to understand why there is no WWIII yet.Táto štúdia kladie otázku, prečo sa tretia svetová vojna neodohrala viac ako 75 rokov od druhej svetovej vojny. Prvá svetová vojna a druhá svetová vojna patrili medzi najvýznamnejšie udalosti 20. storočia z politického a vojenského hľadiska. Proces, ktorý sa skončil prvou a druhou svetovou vojnou, sa však začal minimálne v 19. storočí. Nerovnováha v medzinárodnom priestore, nerovnomerné vyzbrojovanie, neexistencia globálneho ekonomického trhu a neexistencia medzinárodných organizácií spustili prvú a druhú svetovú vojnu. V tejto súvislosti táto štúdia analyzuje nedostatok tretej svetovej vojny prostredníctvom dvoch hlavných teórií medzinárodných vzťahov. Na pochopenie absencie tretej svetovej vojny sa použivaju vzájomná ekonomická závislosť a vznik globálneho trhu z pohľadu liberálizmu a medzinárodné právo, organizácie, zvyšujúce sa vyzbrojovanie, a vyváženie teroru z pohľadu realizmu. Vzájomná ekonomická závislosť a vznik globálneho trhu z perspektívy liberalizmu, ako aj medzinárodného práva a organizácií a zvyšujúce sa vyzbrojovanie a vyváženie teroru prostredníctvom realizmu boli použité na pochopenie, prečo ešte nie je 3. svetová vojna