bluuebunny/crossref_metadata_2025 huggingface dataset:
Turkish-Russian Relations within the BSEC
Authors: Tatlioglu Erman
Published: March 2023

The article provides a brief analysis of the history of development and the current state of the Russian-Turkish partnership within the framework of the Black Sea Economic Cooperation Organization, which can be considered a functional area of cooperation that uses the convergence of the countries of the region by creating cooperation on various issues, such as the production of energy from underground resources of strategic importance for the region, agricultural production and tourism. In addition to this, the Black Sea Economic Organization is of notable importance in terms of sustaining stability in the region due to addressing the growing security concerns in the Black Sea region. The concept of a global security threat changed shape with the end of the Cold War. This led to a change in the view of international organizations on defense and allowed a focus on increasing the level of stability through the global policy of cooperation organizations created for security and economic purposes. The article also describes the measures and results of the two countries to ensure the fuel and energy balance in the Black Sea region, steps to reduce political tension associated with Turkey's participation in a strategic partnership with the EU countries, key projects in the fuel and energy sector. It should be noted that the identity of the historical destinies of Russia and Turkey, their historical and cultural role of the "East" in the West and "West" in the East, the unique geopolitical position, geographical proximity contribute to the strengthening of economic, political, cultural ties between Russia and Turkey.
Tantangan Pemimpin Perempuan pada Rehabilitas Narkoba Trisna Health Voluntary Center Tulungagung
Authors: Setiyowati Harlis , Harriz Muhammad Alfathan , Sulistyoningsih Indah , Akbariani Nurhaliza Vania
Published: March 2023

Percaya diri dari seorang pemimpin perempuan terhadap kemampuan dan keterampilan dirinya akan mampu mengawal kesuksesannya. Keinginan untuk bisa mengaktualisasikan diri dan berperan dalam masyarakat menjadi motivasi besar bagi pemimpin perempuan yang berwirausaha. Ibu Triswati Sasmito adalah pemimpin dari Yayasan Rehabilitasi Korban Narkoba Trisna Health Voluntary Center (HVC). Yayasan HVC merupakan rehabilitasi sosial dan sarana pelayanan atau pemulihan kepada korban penyalahguna narkoba. Penelitian ini bertujuan untuk menganalisa; 1) Cara berinteraksi dan berperan dalam tantangan sebagai pemimpin perempuan. 2) Pengalaman pemimpin perempuan dari pengelolaan dan pelaksanaan usaha rehabilitasi narkoba. 3) Pengalaman tantangan pemimpin perempuan pada bidang yang lain. Hasil temuan 1) Cara berinteraksi dan berperan dalam tantangan sebagai pemimpin wanita yaitu dengan sentuhan mendalam sehingga berakibat positif atas hasil yang diharapkan yaitu lebih cepat pulih dan sehat kembali bahkan bisa berkumpul dengan keluarga dan masyarakat sekitar. Bahkan, bisa mengembalikan karier mereka. 2) Pengalaman pengusaha perempuan dari usaha rehabilitasi narkoba yaitu pengelolaan dan pelaksanaan kegiatan terapi menggunakan Therapeutic Community dan melakukan program Pendidikan Pencegahan Penyalahgunaan NARKOBA atau Drugs Prevention Education (DPE). 3) Pengalaman tantangan pemimpin perempuan pada bidang yang lain yaitu terdapat variasi tantangan sesuai bidang masing-masing pemimpin perempuan di negara lain namun tetap bertahan dan berlanjut usahanya. Keterlibatan perempuan dalam berpolitik pun masih kurang. Sehingga rekomendasi lebih banyak partisipasi perempuan menyumbangkan kuota mereka sendiri untuk pembangunan nasional.
Kajian Pengembangan Desa Wisata Berbasis Komunitas Di Desa Sidorejo Kabupaten Kediri
Authors: Ningtyas Trimurti , Mutafarida Binti , Puspitasari Indah Rahayu
Published: March 2023

Artikel ini membahas tentang suatu bentuk perencanaan pembanguan desa dalam bidang pariwisata. Kajian pembangunan desa wisata ini menjadi bagian penting dari upaya pemerintah untuk meningkatkan kemandirian desa secara ekonomi. Adanya program dana desa dari pemerintah dapat dimanfaatkan sebagai bagian sumber pendanaan pertama dari upaya pembangunan desa wisata yang ada di Desa Sidorejo Kabupaten Kediri. Penelitian ini menggunakan metode CBR (Community Based Research) sehingga partisipasi masyarakat dalam komunitas yang ada dapat dilihat secara jelas. Penelitian ini menggambarkan bahwa sosialisasi dan musyawarah sebagai bentuk aksi dari masyarakat. Sosialisasi dilakukan dengan melibatkan aparat dan komunitas yang ada di Desa Sidorejo. Sedangkan musyawarah dilakukan dengan aparat untuk menjembatani keinginan dari masyarakat Desa Sidorejo. Hasil akhirnya  bahwa masyarakat terlibat mulai dari proses perencanaan pembangunan desa wisata ini, yaitu pada  pemetaan tanah desa yang akan dipakai, perencanaan pembangunan fisik dan  pendaaan, serta konsep operasionalisasi mulai dari alokasi Usaha Mikro Kecil Menengah (UMKM) sampai pengadaan sektor ekonomi informal seperti lahan parkir dan ojek. Terdapat partisipasi masyarakat menjadi bukti bahwa hasil kajian ini dapat ditindak lanjuti untuk proses perumusan kebijakan selanjutnya yaitu menetapkan rencana anggaran pemerintah desa pada tahun berikutnya dengan prioritas pembangunan desa wisata di Desa Sidorejo Kabupaten Kediri.
Kepuasan Masyarakat Terhadap Pelayanan Kartu Identitas Anak di Kantor Kecamatan Prambon Kabupaten Sidoarjo
Authors: Prameswari Mahardika , Pramono Sapto , Roekminiati Sri
Published: March 2023

Pelayanan publik merupakan rangkaian kegiatan guna pemenuhan kebutuhan masyarakat sesuai dengan peraturan perundang-undangan yang berlaku. Pelayanan yang baik akan menimbulkan feedback yang baik, begitu pula sebaliknya pelayanan yang yang kurang baik atau kurang memuaskan dapat menjadi suatu masalah apabila tidak diperbaiki dengan segera. Suatu pelayanan akan berjalan dengan baik dan memuaskan apabila pelaku pelayanan memberikan pelayanan yang prima dan menjadikan pelanggan adalah seorang raja. Pelayanan KIA termasuk pelayanan baru yang ada di Kantor Kecamatan Prambon. KIA adalah identitas resmi seorang anak sebagai tanda bukti bahwa anak tersebut belum atau kurang dari 17 tahun serta belum menikah yang diterbitkan oleh Dinas Kependudukan dan Pencatatan Sipil Kabupaten/Kota. Tujuan dari penelitian ini adalah untuk mengetahui analisa dan hambatan yang dialami pada saat melakukan pelayanan KIA di Kantor Kecamatan Prambon. Metode penelitian yang digunakan adalah metode kualitatif dengan data yang dikumpulkan berupa data wawancara, data observasi, dan data dokumentasi dengan teori manajemen pelayanan publik yang dirumuskan oleh Ratminto (2005). Hasil dari penelitian ini ialah 1) pelayanan KIA di Kantor Kecamatan Prambon dinilai cukup dan baik, pelayanan tanggap dan masyarakat merasa puas karena ekspektasi mereka terpenuhi, dan 2) hambatan-hambatan yang dialami pada saat melakukan pelayanan KIA di Kantor Kecamatan Prambon bisa diselesaikan dengan baik oleh petugas berkat pendekatan secara deduktif sehingga masyarakat lebih bersikap objektif dan rasional.
EFFECTIVENESS OF TREATMENT OF RIFAMPICIN-RESISTANT TUBERCULOSIS COMBINED WITH ALCOHOL DEPENDENCE SYNDROME
Authors:   Grodno State Medical University, Grodno, Belarus, Sheifer Yu. A. , Gelberg I. S. ,   Grodno State Medical University, Grodno, Belarus, Demidik S. N. ,   Grodno State Medical University, Grodno, Belarus, Wolf S. B. ,   Grodno State Medical University, Grodno, Belarus
Published: March 2023

Rifampicin-resistant tuberculosis (RR-TB) – multi-drug and extensively drug-resistant tuberculosis (MDR and XDR) – is a global problem. Purpose of the work. To study the features of RR-TB combined with alcohol dependence syndrome (ADS). Material and Methods. A total of 420 patients with active pulmonary TB were examined. All patients were divided into groups depending on the presence or absence of ADS. The patients with ADS were referred to the main groups (MG), those without ADS – to the comparison groups (CG). Results. When evaluating the outcome of the main course of treatment in patients with MDR-TB without ADS, the indicator of "successful treatment" was achieved in 88.6% of patients, and in those with MDR-TB combined with ADS – in 58.0% (<0.05). The indicator "successful treatment" was confirmed only in 26.8% of patients with MBT XDR. When XDR-TB was combined with ADS the indicator of "successful treatment" was obtained in 20.4% of patients, the outcome "death" was present in 52.3%, all cases due to TB. In the treatment of XDR-TB without ADS, "successful treatment" was achieved in 65.4% cases, the outcome "death" was in 11.5%. Conclusions. RR-TB in combination with alcohol dependence syndrome is a serious problem. It has been established that the absence of alcohol dependence syndrome in patients with MDR-TB allows for effective anti-TB treatment and good results.
THE STATE OF THE PROOXIDANT-ANTIOXIDANT BLOOD SYSTEM IN CHILDREN WITH COMMUNITY-ACQUIRED PNEUMONIA
Authors:   Grodno State Medical University, Grodno, Belarus, Parfenova I. V. , Maksimovich N. A. ,   Grodno State Medical University, Grodno, Belarus
Published: March 2023

Aim. To study the state of the prooxidant-antioxidant blood system in children with community-acquired pneumonia. Material and methods. A study of the prooxidant-antioxidant system of the blood in 100 children aged 10 to 17 years with community-acquired pneumonia was carried out. Results. It was found that community-acquired pneumonia in children is accompanied by a decrease in antioxidant protection and a significant increase in lipoperoxidation processes, depending on the type of pneumonia. Conclusions. The development of oxidative stress, accompanied by an increase in pro-oxidants in the blood and a decrease in antioxidant protection factors, is one of the important and significant pathogenetic mechanisms of community-acquired pneumonia in children.
STATIONARY GALERKIN METHOD FOR THE SEMILINEAR NONCLASSICAL EQUATION OF HIGHER ORDER WITH ALTERNATING TIME DIRECTION
Authors: Ефимова Е.С.
Published: March 2023

В цилиндрической области $Q\subseteq R$ изучается краевая задача для полулинейного неклассического уравнения нечетного порядка с меняющимся направлением времени. Доказывается теорема об однозначной разрешимости рассматриваемой краевой задачи в весовом пространстве Соболева. При этом к решению краевой задачи применяется стационарный метод Галёркина. Также получена оценка погрешности стационарного метода Галёркина.

In a cylindrical domain $Q\subseteq R$, we study a boundary value problem for the semilinear parabolic equation of odd order with alternating time direction. The theorem about the unique solvability of the boundary value problem is proved in the weighted Sobolev space. The stationary Galerkin method is applied to solve the problem and the error estimation for this method is obtained.
ON THE SPECTRUM OF THE MULTIPOINT BOUNDARY VALUE PROBLEM FOR AN ODD ORDER DIFFERENTIAL OPERATOR WITH SUMMABLE POTENTIAL
Authors: Митрохин С.И.
Published: March 2023

Изучена краевая задача для дифференциального оператора нечетного порядка с многоточечными граничными условиями. Внутренние точки, в которых заданы граничные условия, могут делить отрезок, на котором рассматривается оператор, на несоизмеримые части. Потенциал рассматриваемого дифференциального оператора является интегрируемой по Лебегу функцией на отрезке, на котором изучается оператор. Выведена асимптотика решений соответствующего дифференциального уравнения при больших значениях спектрального параметра. Получено уравнение на собственные значения исследуемого оператора. Изучена индикаторная диаграмма полученного уравнения. Найдена асимптотика собственных значений оператора во всех секторах индикаторной диаграммы.

A boundary value problem for an odd order differential operator with multipoint boundary conditions is studied. The interior points in which boundary conditions are set can divide the segment on which the operator is considered into the incommensurable parts. The potential of the differential operator is a function Lebesgue integrable at the segment on which the operator is considered. We study the asymptotic behaviour of the solutions to the corresponding differential equation for large values of the spectral parameter. The equation on the eigenvalues of the operator is received. We obtain the indicator diagram of that equation. The asymptotic behavior of the eigenvalues in all sectors of the indicator diagram is studied.
THE GEVREY BOUNDARY VALUE PROBLEM FOR A THIRD ORDER EQUATION
Authors: Попов С.В.
Published: March 2023

Рассматриваются задачи Жевре и Коши для уравнения третьего порядка с кратными характеристиками с весовыми условиями склеивания. В случае непрерывных условий склеивания разрешимость задачи Жевре приведена к теории интегральных уравнений с ядром, однородных степени -1, а в случае весовых условий склеивания разрешимость приведена к теории сингулярных интегральных уравнений с особым ядром. Разрешимость краевых задач устанавливается в пространствах Гёльдера. Показано, что Гёльдеровские классы решений задачи Жевре в случае весовых функций склеивания зависят как от нецелого показателя Гёльдера, так и от весовых коэффициентов условий склеивания при выполнении необходимых и достаточных условий на входные данные задачи.

We consider the Gevrey and Cauchy problems for a third order equation with multiple characteristics with weighted gluing conditions. In the case of continuous gluing conditions, the solvability of the Gevrey problem is reduced to the theory of homogeneous integral equations of degree -1 with a kernel. In the case of weighted gluing conditions, the solvability is reduced to the theory of singular integral equations with a singular kernel. The solvability of boundary value problems is established in Holder spaces. It is shown that the Holder classes of solutions of the Gevrey problem in the case of weighted gluing functions depend both on the non-integer Holder exponent and on the weight coefficients of the gluing conditions when necessary and sufficient conditions are satisfied for the input data of the problem.
Linear inverse problems of spatial type for quasiparabolic equations
Authors: Акимова Е.В. , Кожанов А.И. .
Published: March 2023

Исследована разрешимость обратных задач нахождения вместе с решением $u(x, t)$ также коэффициента $q(x)$ в уравнении $$(−1)^{m+1}\frac{\partial^{2m+1}u}{\partial t^{2m+1}}+\Delta u + \mu u=f(x,t)+q(x)h(x,t)$$ ($x\in\Omega$, где $\Omega$ ограниченная область пространства $R^n$ переменных $x_1,\dots , x^n,$ $t\in(0, T),$  $0 < T <+\infty$, $f(x, t)$ и $h(x, t)$ - заданные функции, $\mu$ заданное действительное число, $m$ - заданное натуральное число, $\Delta$ оператор Лапласа, действующий по пространственным переменным). В качестве дополнительного условия (необходимость которого обусловлена наличием дополнительной неизвестной функции $q(x)$) в работе используется условие граничного (при $t = 0$ или $t = T$) переопределения. Для изучаемых задач доказываются теоремы существования и единственности регулярных решений (имеющих все обобщенные по С. Л. Соболеву производные, входящие в уравнение) решений.

We study solvability of the inverse problems for finding both the solution $u(x, t)$ and the coefficient $q(x)$ in the equation $$(−1)^{m+1}\frac{\partial^{2m+1}u}{\partial t^{2m+1}}+\Delta u + \mu u=f(x,t)+q(x)h(x,t)$$ where $x\in\Omega$, $\Omega$ is a bounded domain in $R^n,$ $t\in (0, T),$ $0<T<+\infty,$ $f(x,t)$ and $h(x,t)$ are given functions, $\mu$ is a given real, $m$ is a given natural, and $\Delta$ is the Laplace operator acting in spatial variables. As an additional condition (which is necessary due to presence of the additional unknown function $q(x)$), the boundary overdetermination condition is used in the article (with $t = 0$ or $t = T$). For the problems under study, the existence and uniqueness theorems for regular solutions are proved (all derivatives are the Sobolev generalized derivatives).
Analysis of a queuing system equations with a jump intensity of input stream
Authors: Бондрова О.В. , Жук Т.А. , Головко Н.И. .
Published: March 2023

Исследуется стационарный режим системы массового обслуживания (СМО) с бесконечным накопителем, одним обслуживающим прибором и экспоненциальным обслуживанием. На вход СМО поступает дважды стохастический пуассоновский поток, интенсивность которого является скачкообразным процессом с интервалами постоянства, распределенными по экспоненциальному закону. Предполагается, что значения интенсивности входного потока в точках разрыва слева и справа независимы. В работах, ранее опубликованных по данной тематике, получено достаточное условие существования и единственности стационарного режима СМО. В данной работе выполнен операторный анализ интегральных уравнений относительно характеристик стационарной СМО, показано необходимое и достаточное условие существования, единственности и неотрицательности решения системы интегральных уравнений, эргодичности СМО. Найдена стационарная производящая функция решения в виде сходящегося ряда. Отличительной особенностью настоящей работы является построение 2-й модели СМО и применение оператора сдвига коэффициентов производящей функции для стационарного распределения числа заявок.

We consider the queuing system (QS) with an infinite storage, one service device and exponential service. At the input of QS comes double stochastic Poisson flow whose intensity is a jump-like process with intervals of constancy distributed according to the exponential law. It is assumed that the input flow intensity values at the break points on the left and right are independent. In the earlier published works a sufficient condition of existence and uniqueness of the QS stationary regime was obtained. In this paper, the operator analysis of integral equations is performed with respect to the characteristics of the stationary SMO, the necessary condition of existence of the system of integral equations solution is obtained and the existence and uniqueness of the solution is proved. A stationary generating function of the solution in the form of a convergent series is found. A distinctive feature of this work is the construction of the 2nd model of QS and the use of the shift operator of coefficients of the generating function for stationary distribution of the customers number.
Unfinished work in queueing system with the input stream diffusion intensity with zero ratio of drift
Authors: Фролова Е.С. , Жук Т.А. , Головко Н.И.
Published: March 2023

Системы массового обслуживания (СМО) являются аналитическими моделями информационных сетей и их отдельных элементов. В данной работе строится математическая модель СМО в виде системы уравнений относительно нестационарных и стационарных характеристик незавершенной работы в СМО. Рассматривается СМО с бесконечной емкостью накопителя, одним обслуживающим прибором, произвольным обслуживанием с функцией распределения $B(x)$. На вход СМО поступает дважды стохастический пуассоновский поток заявок с диффузионной интенсивностью $\lambda(t)\in[\alpha, \beta]$ с упругими границами. Диффузионный процесс $\lambda(t)$ имеет нулевой коэффициент сноса $a = 0$ и коэффициент диффузии $b > 0$. Цель данной работы – вывод уравнений относительно совместных распределений незавершенной работы и интенсивности входного потока в нестационарном и стационарном режимах. Для вывода уравнений относительно характеристик СМО применяется динамика Колмогорова. В теореме 1 приводится вывод уравнения для нестационарного распределения незавершенной работы СМО в нестационарном режиме. Получены начальные и краевые условия, уравнения для внутренних и граничных точек. Вывод уравнений осуществлен с помощью полумарковского процесса, аппроксимирующего диффузионный процесс. Показано, что диффузионный процесс с нулевым коэффициентом сноса $a = 0$ и коэффициентом диффузии $b > 0$ получается из полумарковского процесса в результате предельного перехода. В теореме 2 приводится вывод уравнения для стационарного распределения незавершенной работы СМО в стационарном режиме. Получены краевые условия.
Iterative identification of the spacewise-dependent right-hand side in a parabolic equation
Authors: Линг Де Су , Васильев В.И.
Published: March 2023

Для одномерного параболического уравнения рассмотрена задача определения правой части, зависящей только от пространственных переменных. Для численного решения поставленной обратной начально-краевой задачи используется метод сопряженных градиентов в сочетании с методом конечных разностей с неявной аппроксимацией по времени с весовым множителем $\sigma\in[0, 1]$. Возможности предложенного вычислительного алгоритма подтверждены результатами вычислительного эксперимента для модельных задач с квазиреальными решениями, включая и задачи с условиями переопределения имеющими случайные ошибки.

The problem of determining a spacewise-dependent right-hand side in a one-dimensional parabolic equation is considered. The method of conjugate gradients in combination with the method of finite differences with implicit time approximation with the weighting factor $\sigma\in[0, 1]$ is used for the numerical solution of the inverse initial-boundary value problem. The effectiveness of the proposed computational algorithm is confirmed by the results of the computational experiment for model problems with quasi-real solutions, including problems with overdetermination conditions having random errors.
Direct-to-Consumer Genetic Test and Lifestyle Questionnaire Analysis of Body Mass Index and Body Fat Percentage in a Large Korean Population
Authors:   Healthcare Technology, Theragen Health Co., Ltd., Pangyoyeok-ro 240, Seongnam-si, 13493, Republic of Korea, Kim Hyo-Eun , Park Kyung Mi ,   Herbalife Korea Co., Ltd., 706, Nonhyeon-ro, Gangnam-gu, Seoul, 06052, Republic of Korea, Lee Dasom ,   Healthcare Technology, Theragen Health Co., Ltd., Pangyoyeok-ro 240, Seongnam-si, 13493, Republic of Korea, Lee So-Ra ,   Healthcare Technology, Theragen Health Co., Ltd., Pangyoyeok-ro 240, Seongnam-si, 13493, Republic of Korea, Kim Sang-Woon ,   Healthcare Technology, Theragen Health Co., Ltd., Pangyoyeok-ro 240, Seongnam-si, 13493, Republic of Korea, Hwang Tae Soon ,   Healthcare Technology, Theragen Health Co., Ltd., Pangyoyeok-ro 240, Seongnam-si, 13493, Republic of Korea, Hong Kyung-Won ,   Healthcare Technology, Theragen Health Co., Ltd., Pangyoyeok-ro 240, Seongnam-si, 13493, Republic of Korea
Published: March 2023

Background: Direct-to-Consumer (DTC) genetic testing provides genetic risk to consumers and motivates consumers to take care of their own customized health care. In 2018, we developed and provided a DTC genetic testing service (GENESTART™) in collaboration with Herbalife Korea Co. Ltd. Methods: The analyzed dataset consisted of the body fat percentage (BFP), body mass index (BMI), 31 genetic polymorphism genotypes, and responses to 19 questionnaire items of 24,447 individuals. The genetic main effects for BFP and BMI were examined by linear regression analysis, and the interaction effects were examined using a generalized linear model that controlled age and sex as covariates. Results: In the case of BFP, the sample average was 31.47% overall, 24.76% for men, and 32.79% for women, showing that men had an average BFP that was 8 percentage points lower than that of women. The average BMI was 25.38 overall, 26.45 for men, and 25.17 for women, showing that men had an average BMI of 1.2 kg/m2 higher than that of women. The FTO and MC4R genes, well-known obesity markers, showed a significant correlation with both phenotypes, and the BDNF gene, which is related to stress obesity, showed a highly significant association with BMI but only a weak association with BFP. Among the remaining genes, TRIB1, ABCA1, MYL2, G6PC, GCKR, GLIS3, CYP17A1, HECTD4, and NT5C2 genes showed significant associations with the obesity-related phenotypes. In this study, we found four interaction results for BFP (ABO and fruits, CYP1A2 and sugary foods, FTO and muscle exercise, MC4R and vitamins) and five interactions for BMI (MC4R and proteins, CSK and fruits, MC4R and calcium, DGKB and calcium, CSK and water). Conclusions: This study is expected to enable the provision of personalized and accurate solutions for BFP and BMI management to customers who have undergone genetic testing.
Polymer polymorphs from crystalline acrylamide with high pressure: an ab initio investigation
Authors: V. Valappil Rashid Rafeek , Maity Sayan , Anshu Ashwini , Ramaniah Lavanya M. , Srinivasan Varadharajan
Published: March 2023

Varying the rate of hydrostatic pressure on a material is known to give rise to different polymorphic structures of the material. Here, we present a first-principles density functional theoretic (DFT) study of the effect of changing the compression rate on the polymerization of crystalline acrylamide, using static optimization (0 K) as well as ab initio molecular dynamics (AIMD) at room temperature (RT). Several polymer structures are found to be accessible at 0 K, with the structure obtained depending on the optimization method (rate). The polymer obtained by slow compression at 23 GPa is the global minimum, while metastable polymers were obtained by rapid compression. Detailed RT AIMD simulations with slow compression (SC) at 0.4 GPa/ps and with rapid compression (RC) at 2 GPa/ps, confirmed that the polymorphs obtained depend on the compression rate as a reduction in the polymerization pressure by almost 25 GPa was observed by RC, as compared to SC. Also, we see a tendency for RC to give polymers lacking order as opposed to SC where pure polymers are obtained. The structures and electronic properties of these interesting polymer polymorphs are described. The detailed mechanisms leading to polymerization are elucidated in terms of hydrogen bond re-orientation and a topochemical parameter.
Synthesis and emission dynamics of sub-3 nm single-emitter upconversion nanoparticles
Authors: Amouroux Baptiste , Eftekhari Ali , Roux Clément , Micheau Jean-Claude , Roblin Pierre , Pasturel Mathieu , Gauffre Fabienne , Würth Christian , Resch-Genger Ute , Sliwa Michel , Bouchet Aude , Coudret Christophe
Published: March 2023

Reducing the size of upconversion nanoparticles (UCNPs) down to a few nm yields unique luminescent materials containing a very small number of emitters. Considering the bottom limit of one activator per particle, such ultrasmall UCNPs offer an unprecedented platform to study the contributions of the different energy transfer processes at play in upconversion luminescence, especially the role of cross relaxation. Maintaining detectable emission despite the limited number of emitting ions and the high surface-to-volume ratio requires suitable particle architectures. The preparation of Na(Gd-Yb)F4:Tm emissive sub-3 nm diameter -phase UCNPs was achieved using a gadolinium-rich composition, in situ mixing of the precursors NaOH and NH4F, and a microwave high-temperature cycling sequence that allowed precise control of the particle size and dispersity. These nanoparticles contain only a single Tm3+ activator ion, while coating of these cores with a NaGdF4 inert shell was performed to minimize the deleterious influence of surface quenching. The role of cross relaxation in upconversion luminescence was examined by time-resolved luminescence measurements using a combination of standard NIR excitation of the Yb3+ sensitizer and direct UV excitation of the Tm3+ activator. The fine tuning of the number of activators per particle via an optimized synthesis pathway along with an appropriate excitation scheme enabled us to select the operating cross relaxation processes and provide an accurate analysis of the different mechanisms at play in these model nanoparticles.
Energy Flows in Static and Programmable Catalysts
Authors: Abdelrahman Omar , Dauenhauer Paul
Published: March 2023

Programmable catalysts that change on the time scale of a catalytic cycle provide a new opportunity to control the flow of energy to reactants and products to promote faster and more selective chemistry. While traditional chemical manufacturing processes consume energy to achieve favorable reaction conditions, programmable catalysts aim to dynamically add or remove energy to catalytic cycles through perturbations of the catalytic surface via strain, charge, or light. These surface energy flows are quantified by the changes in adsorbate binding energy with time, and the overall efficiency relating energy inputs to catalytic performance are defined by the characteristics of the undulating catalytic surface. Understanding and quantification of energy flows in programmable catalysts provides baseline definitions and metrics for comparing dynamic conditions and identifying optimal catalytic performance for more efficient chemical manufacturing.
Community-wide infectious disease and immune response tracking using wastewater proteomics
Authors: Jagadeesan Kishore Kumar , Harry Elliss Harry , Kasprzyk-Hordern Barbara
Published: March 2023

The outbreak of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) resulted in a global pandemic, leading to the need for effective surveillance and monitoring strategies. The identification of SARS-CoV-2 peptides and acute phase response proteins in wastewater using mass spectrometry (MS) and the wastewater-based epidemiology concept is a promising tool for the surveillance of infectious diseases. MS provides high specificity and sensitivity for the identification of SARS-CoV-2 peptides in wastewater, allowing for early detection of outbreaks and real-time monitoring of disease trends. The quantification of acute phase response proteins in wastewater provides valuable information on the dynamics of the immune response to SARS-CoV-2, including the kinetics of cytokine production and the levels of acute phase response proteins in wastewater samples. In this study, we developed the first comprehensive mass spectrometry-based framework enabling simultanous tracking of infectious disease spread and community response to facilitate rapid disease management at the community level. SARS-CoV-2 was used as a test pathogen and C-reactive protein (CRP) as an acute phase response protein. The high specificity and sensitivity of MS, combined with the ability to provide a population-level perspective on the spread of the virus, make it a valuable tool for the surveillance of SARS-CoV-2. To our knowledge, this is the first report to use LCMS/MS to measure SARS-CoV-2 and its corresponding acute phase responsive human CRP protein in wastewater.
Quasi-Solid-State “Water-in-Swelling-Clay” Electrolytes Enabling Ultrastable Aqueous Zinc-Ion Batteries
Authors: Tian Siyu , Hwang Taesoon , Estalaki Sina Malakpour , Tian Yafen , Zhou Long , Milazzo Tye , Moon Seunghyun , Wu Shiwen , Jian Ruda , Balkus Kenneth , Luo Tengfei , Cho Kyeongjae , Xiong Guoping
Published: March 2023

The poor reversibility of Zn metal anodes arising from water-induced parasitic reactions poses a significant challenge to the practical applications of aqueous zinc-ion batteries (AZIBs). Herein, a novel quasi-solid-state water-in-swelling-clay electrolyte (WiSCE) containing zinc sulfate and swelling clay bentonite (BT) is designed to enable highly reversible Zn metal anodes. AZIB full 2 cells based on the WiSCE exhibit excellent cyclic stability at various current densities, long shelf life, low self-discharge rate, and outstanding high-temperature adaptability. Particularly, the capacity of WiSCE-based AZIB full cells retains 90.47% after 200 cycles at 0.1 A/g, 96.64% after 2000 cycles at 1 A/g, and 88.29% after 5000 cycles at 3 A/g. Detailed density functional theory calculations show that strong hydrogen-bonds are formed between BT and water molecules in the WiSCE. Thus, water molecules are strongly confined by BT particularly within the interlayers, which significantly inhibits water-induced side reactions and thus greatly improves cyclic stability. Compared to the state-of-the-art water-in-salt electrolyte, the WiSCE can provide a significantly higher capacity at the full-cell level with a substantially reduced cost, which is promising for the design of next-generation high-performance AZIBs. This work provides a new direction for developing cost-competitive AZIBs as alternatives in grid-scale energy storage.
Difluoromethyl-1,3,4-oxadiazoles are selective, mechanism-based, and essentially irreversible inhibitors of histone deacetylase 6
Authors: König Beate , Watson Paris R. , Reßing Nina , Cragin Abigail D. , Schäker-Hübner Linda , Christianson David W. , Hansen Finn Kristian
Published: March 2023

Histone deacetylase 6 (HDAC6) is an important drug target in oncology and non-oncological diseases. Most available HDAC6 inhibitors (HDAC6i) utilize a hydroxamic acid as zinc-binding group which limits the therapeutic opportunities due its genotoxic potential. Recently, difluoromethyl-1,3,4-oxadiazoles (DFMOs) were reported as potent and selective HDAC6i, but their mode of inhibition remained enigmatic. Herein, we report that DFMOs act as mechanism-based and essentially irreversible HDAC6i. Biochemical data confirm that DFMO 6 is a tight-binding HDAC6i capable of inhibiting HDAC6 via a two-step slow-binding mechanism. Crystallographic and mechanistic experiments suggest that the attack of 6 by the zinc-bound water at the sp2 carbon closest to the difluoromethyl moiety followed by a subsequent ring opening of the oxadiazole yields the deprotonated difluoroacetylhydrazide 13 as active species. The strong anionic zinc coordination of 13 and the binding of the difluoromethyl moiety in the P571 pocket finally results in an essentially irreversible inhibition of HDAC6.
Understanding the patterns that neural networks learn from chemical spectra
Authors: Rieger Laura Hannemose , Wilson Max , Vegge Tejs , Flores Eibar
Published: March 2023

Analysing spectra from experimental characterization of materials is often time consuming, susceptible to distortions in data, requires specific domain knowledge, and may be susceptible to biases in general heuristics under human analysis. Recent work has shown the potential of using machine learning methods to solve this task, and provide automated and unbiased spectral analysis on- the-fly . We present a simple 1D neural network model to classify infrared spectra from small organic molecules, according to their functional groups. Our model is within range of state-of-the-art performance while being significantly less complex than previous works. A smaller network reduces the risk of overfitting and enables exploring what the model has learned about the underlying physics behind the spectra. Using explainability techniques, we show that our model learns the characteristic group frequencies of functional groups, and additionally uses non-intuitive patterns to classify spectra. We argue for the development of smaller yet accurate models to carry out tasks where model transparency is as important as prediction accuracy
Ionic liquid-in-water emulsions stabilized by molecular and polymeric surfactants
Authors: Birrer Samuel , Quinnan Patrick , Zarzar Lauren
Published: March 2023

Ionic liquids have drawn notable attention for their unique solvent properties and use in applications like batteries and chemical separations. While many ionic liquids are water soluble, there are numerous examples of ionic liquids that are sufficiently hydrophobic to remain phase separated from water. However, relatively little is known about the stability and properties of ionic liquid-in-water emulsions. Here, we survey a series of ionic liquid-in-water emulsions stabilized by a range of ionic and nonionic molecular surfactants and polymers. To assess droplet stability and dynamics, we characterize the ionic liquid-surfactant interfacial tension, describe qualitative coarsening rates, and quantify droplet solubilization rate. In some instances, we observe unexpected spontaneous formation of complex double and triple emulsions. Our observations highlight approaches for ionic liquid emulsion formulation and provide insight into how to address challenges surrounding stabilization of ionic liquid-in-water droplets with molecular surfactants.
Reactivity of Aryl Pinacol Boronates Towards Disulfide Bonds
Authors: Chen Haoyu , Kielkowski Pavel
Published: March 2023

Aryl pinacol boronates are important synthons in organic synthesis. Radical reactions of alkyl catechol boronates offer the possibility to synthesize N-, S-, O- and F-alkyls, while Suzuki- Miyaura reaction has been explored for bioorthogonal protein labelling and drug synthesis in living cells. Here, we show an intriguing reactivity of aryl pinacol boronates with peptides and protein disulfide bonds under aqueous conditions. The reaction can be carried out by N,N- dimethylacetamide (DMA) or ammonium persulfate (APS) and allows a proteome-wide, protein and peptide derivatization. We show the efficient reaction of various disulfides, using different aryl pinacol boronates. This approach opens up a new possibility for protein derivatization, covalent drug designs and organic synthesis.
Computational design of covalently bound dimers for singlet fission
Authors: Accomasso Davide , Ben Amor Nadia , Persico Maurizio , Granucci Giovanni
Published: March 2023

We present two different computational approaches to design covalently bound dimers for singlet fission. Both designs aim at maximizing the effective coupling between the initial singlet excited state S* and the double triplet state TT, by tuning the interaction (mainly through-space) between the chromophore units. Design I is based on a preliminary search for the optimal relative arrangements of chromophores in a space of possible stacked pair geometries. Then, the optimized dimeric arrangements are used as targets for the covalent connection of the two chromophores. In design II, all viable ways to covalently bind the two chromophores are considered, using a given set of linkers. Next, the most promising covalent dimers for singlet fission, among our tested candidates, are identified. The application of our approaches to a locked 1,3-diphenyl-isobenzofuran chromophore and a diamino-fluoroquinone compound allowed to design several promising dimers for singlet fission, featuring large S*-TT effective couplings and favorable energetics.
Study of shrunken (as wrinkles) mango peel
Authors: Sinha Vikas Kumar
Published: March 2023

Mango peel shrinks as wrinkles after overripening, which physical appearance looks very similar to wrinkled skin of older people. The study includes comparison between UMP (unwrinkled mango peel) and WMP (wrinkled mango peel). FTIR analysis showed higher absorption peak bands for WMP compared to UMP. In DSC experimentation, WMP showed more endothermic nature than UMP. In CHNS elemental analysis, Sulphur was found to be significantly higher in WMP, approximately thrice of UMP. These might also be the possible reasons for the cause of the wrinkled human skin, as the basic compositional elements remain same for mango as well as human.
The Transition from Unfolded to Folded G-Quadruplex DNA Analysed and Interpreted by Two-Dimensional Infrared Spectroscopy
Authors: Soenarjo A. Larasati , Lan Zhihao , Sazanovich Igor , Chan Yee San , Ringholm Magnus , Jha Ajay , Klug David
Published: March 2023

A class of DNA folds/structures known collectively as G-quadruplexes (G4) commonly form in guanine-rich areas of genomes. G4 DNA is thought to have a functional role in the regulation of gene transcription and telomerase-mediated telomere maintenance and is therefore a target for drugs. The details of the molecular interactions that cause stacking of the guanine tetrads are not well-understood, which limits a rational approach to the drugability of G4 sequences. To explore these interactions further, we employed Electron-Vibration-Vibration two-dimensional Infra-red (EVV 2DIR) spectroscopy to measure extended vibrational coupling spectra for a parallel-stranded G-quadruplex DNA formed by Myc2345 nucleotide sequence. We also tracked the structural changes associated with G4 folding as a function of K+ ion concentration to generate further insight. In order to classify the structural elements that the folding process generates in terms of vibrational coupling characteristics, we used quantum-chemical calculations utilising density functional theory. This resulted in predictions of the coupling spectra associated with a given structure, which are compared against the experimental coupling data obtained from the EVV 2DIR spectroscopy. Overall, 102 coupling peaks are experimentally identified and followed during the folding process. A number of phenomena are noted and associated with the formation of the folded form. This includes frequency shifting, changes in cross-peak intensity and the appearance of new coupling peaks. The new peaks can be assigned to the coupling between specific chemical groups within the complex, and we use the 2DIR data to propose a folding sequence for this particular type of G4 under our experimental conditions. Overall, the combination of experimental 2DIR data and DFT calculations suggests that guanine quartets may already be present in the initial DNA before the addition of potassium ions, but that these quartets are unstacked until potassium ions are added, at which point the full G4 structure is formed.
Computational Prediction of Metabolic alpha-Carbon Hydroxylation Potential of N-Nitrosamines: Overcoming Data Limitations for Carcinogenicity Assessment
Authors: Chakravarti Suman
Published: March 2023

Recent withdrawal of several drugs from the market due to N-nitrosamine impurities highlighted the necessity for computational approaches to assess the carcinogenicity risk of these impurities. However, current approaches are limited because robust animal carcinogenicity data is only available for a few simple nitrosamines, which do not represent the structural diversity of the many possible nitrosamine drug substance related impurities (NDSRIs). In this paper, we present a novel method that uses data on CYP-mediated metabolic hydroxylation of CH2 groups in non-nitrosamine xenobiotics to identify structural features that may also help in predicting the likelihood of metabolic alpha-carbon hydroxylation in N-nitrosamines. Our approach offers a new avenue for tapping into potentially large experimental datasets on xenobiotic metabolism to improve the risk assessment of nitrosamines. It is believed that alpha-carbon hydroxylation is the vital rate-limiting step in the metabolic activation of nitrosamines, and identifying structural features that influence this process may be valuable in evaluating their carcinogenic potential. This is particularly significant as information regarding the factors that influence the metabolic activation of NDSRIs is practically non-existent. We discovered hundreds of structural features that either promote or hinder hydroxylation, in contrast to the very few that have been identified so far from the small nitrosamine carcinogenicity dataset. While relying solely on -carbon hydroxylation prediction is insufficient for forecasting carcinogenic potency, the identified features can help in the selection of relevant structural analogs in read across studies and assist domain experts who, after considering other factors such as the reactivity of the resulting electrophilic diazonium species, can establish the acceptable intake limits for nitrosamine impurities.
The Implementation of Interactive Conceptual Instruction (ICI) to Optimize Scientific Communication Skills Achievements on Impulse and Momentum Concept
Authors: Patriot Evelina Astra , Jannah Miftahul
Published: March 2023

To face the challenges of the industrial revolution 4.0 and society 5.0, the Indonesian nation must continue to prepare quality future generations through education. Educational institutions are required to realize human resources who have creative thinking, critical thinking and problem solving, communicating, and collaborating called 4C. This study aims to get an overview of the implementation of interactive conceptual instruction with multi-representation to optimize the achievement of students' scientific communication skills on momentum and impulse concepts. Employing a descriptive research design with an observation method, this research was conducted at a senior high school in the 2020/2021 academic year. This study involved 20 students in the tenth grade which were selected by using cluster random sampling technique. The scientific communication skills were reflected in three sub-skills, namely scientific writing, group discussion, and knowledge presentation. The results of the study showed that the average values of student scientific communication skills (SCS) from the first to the fourth meeting are 53.3, 66.1, 89.3, and 97.8, respectively. The average value is the result of the average value of scientific communication skills of all respondents in each session. It can be concluded that the implication of interactive conceptual instruction with multi-representation approach can optimize the achievement of students' scientific communication skills on momentum and impulse concepts.
Analysis of Students’ Ability to Apply Physics Concepts through Environmental-Based Worksheets on Junior High School
Authors: Saputra I Gede Purwana Edi , Harnipa Harnipa , Pertiwi Pertiwi , Hasan Nurhikmah
Published: March 2023

This research is a descriptive research with a quantitative approach that aims to determine the students’ ability to apply physics concepts in junior high school by using environmental-based worksheets. The sample of this research were 31 students of class VIIIA SMP Negeri 1 Kolaka, taken by using purposive sampling method. This research was carried out in 6 meetings with the subject matter of light and optical instruments. Data collection was conducted by using observation, evaluation, and tests at the end of each teaching cycle; analyze the data through the results of quantitative analysis. The results showed that in the light material, the average score of students' application of physics concepts was 19 out of a total of 30 questions with a high percentage of students belonging to 25.80%, while for optical instruments, the average score of students' physics concept application was 21. from a total of 30 questions with a high percentage of students, 54.8%. Thus, it can be concluded that the provision of environmental-based worksheets can improve the ability of students to apply physics concepts on class VIIIA of SMP Negeri 1 Kolaka.
The Effectiveness and Practicality of Web-based Learning Media with Wix Platform in Vocational High Schools
Authors: Umamah Chairatul , Diraya Inayatun , Andi Herman Jufri
Published: March 2023

Learning media is one of the instruments which is used to support the achievement of learning process. Now, the use of learning media based on technology is widely used at various levels of education based on school needs. One of the learning media used in this study is Wix platform. The purpose of this study was to describe and measure the effectiveness and practicality of using the web-based learning media with Wix platform in vocational high schools. This type of research is research and development employing Borg and Gall development model. The research subjects consisted of media experts, material experts, and sample class consist of 19 students of X class at SMKN 1 Pakong. In this study, the effectiveness of learning media is measured by students’ learning outcomes before and after using learning media. The media practicality questionnaire for teachers was used to collect data as teacher responses after testing the media product developed in the form of  web with Wix platform. The results of the research show that the practicality percentage of Wix platform as physics learning media was 95.7% which is categorized as "Very practical". In addition, the effectiveness of Wix platform as learning media gained a percentage of 0.6% or in the "effective" category. Therefore, it can be concluded that learning media based on Web with Wix platform is very practical and effective in physics learning activities.