bluuebunny/crossref_metadata_2025 huggingface dataset:
Результаты исследований ИГД УрО РАН, направленных на обеспечение безопасности и эффективности горного производства
Authors: Соколов И.В.
Published: January 2025

Статья посвящена результатам фундаментальных научных исследований Института горного дела Уральского отделения РАН, выполняемых в рамках государственного задания в области Наук о Земле на основе принципов системности, комплексности, междисциплинарности и инновационной направленности – с целью обеспечения экономической эффективности, промышленной и экологической безопасности освоения недр. Система требований (ограничений), налагаемых со стороны государства, рынка и собственников горнодобывающих предприятий при разработке месторождений твердых полезных ископаемых определена. Сложность состоит в том, что недропользователю необходимо решить задачу одновременного обеспечения промышленной безопасности, близкой к абсолютной, и наилучшей экономической эффективности. Методом решения этих двух противоречивых задач с разнонаправленными критериями может выступать оптимизация их параметров на основе обоснования некоего глобального критерия принятия компромиссного решения. По каждому из направлений исследований – «Геотехнология», «Геоинформатика», «Геомеханика» – представлены результаты, представляющие собой комплекс социально-экономических, технико-технологических и организационно-управленческих решений.

The article is describes the results of fundamental scientific research of the Institute of Mining of the Ural Branch of the Russian Academy of Sciences, carried out within the framework of the state assignment in the field of Earth Sciences based on the principles of consistency, complexity, interdisciplinarity, and innovation orientation – in order to ensure economic efficiency, industrial and environmental safety of subsoil development. The system of requirements (restrictions) imposed by the state, the market and the owners of mining enterprises in the development of solid mineral deposits is defined in this paper. The difficulty lies in the fact that the subsoil user needs to solve the problem of simultaneously ensuring industrial safety, close to absolute, and the best economic efficiency. The method of solving these two contradictory problems with multidirectional criteria can be the optimization of their parameters based on the justification of a certain global criterion for making a compromise decision. For each of the research areas – "Geotechnology", "Geoinformatics", "Geomechanics" – the results are shown, representing a complex of social-and-economic, technical, technological, organizational and managerial decisions.
Establishing pain therapy management for cancer patients in the Republic Sakha (Yakutia)
Authors:   PhD, Associate Professor at the Department of Surgery and Dentistry, Medical Institute of the North-Eastern Federal University, neurosurgeon at the Yakutsk Oncological Dispensary, Yakutsk, Okoneshnikova A.K. , Nikolaeva T.I. ,   PhD, Associate Professor at the Department of Oncology, Medical Institute of the North-Eastern Federal University, Chief Physician at the Yakutsk Oncological Dispensary, Yakutsk, Nikiforov P.V. ,   Head of Yakut Republican Medical Information and Analytical Center, Associate Professor at the Department of Oncology, Medical Institute of the North-Eastern Federal University, Yakutsk, Ignatieva L.V. ,   PhD, Associate Professor at the Department of Anesthesiology, Resuscitation, and Intensive Therapy with the Course in Emergency Medical Care, Deputy Chief Medical Officer for Organizational and Methodical Work at the Yakutsk Oncological Dispensary, Myreeva S.A. ,   Candidate of Medical Sciences, Deputy Chief Medical Officer for Outpatient and Polyclinic Affairs at the Yakutsk Oncological Dispensary, Gynecologist, Oncologist
Published: January 2025

One of the most challenging and unresolved problems in modern oncology is the provision of medical care to incurable patients. Chronic pain syndrome is one of the most common phenomena causing severe and agonizing suffering to patients with malignant neoplasms.
As part of the implementation of the comprehensive national program for the development of palliative care in the Russian Federation (Order of the Ministry of Health of the Russian Federation and the Ministry of Labor and Social Protection of the Russian Federation dated May 31, 2019, No. 345n/372n), the authors have developed a project for the establishment of a Pain Management Center at the Yakutsk Oncological Dispensary and pain management rooms at the Ambulatory Oncology Center (AOC).
The regulatory and legal framework has been studied, and a calculation of patients requiring adequate pain relief at the end of life for the year 2022 has been conducted. In this project, the relevance of the topic is demonstrated, and the medical and social significance is justified. A SWOT analysis of the project has been carried out, evaluating the main risks of the project and proposing methods to eliminate and minimize negative consequences.
Keywords: chronic pain syndrome, pain treatment center, pain management office, interventional methods, organizing pain treatment, pain treatment.
Content of hormones in the population of South Yakutia working in an area with natural radiation
Authors:   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru, Okhlopkova E.D. , Konstantinova L.I. ,   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru, Grigorieva A.A. ,   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru, Efremova S.D. ,   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru, Olesova L.D. ,   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru, Yakovleva A.I. ,   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru, Sofronova S.I. ,   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru, Popova T.E. ,   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru, Romanova A.N. ,   Yakut Science Centre of Complex Medical Problems (YSC CMP), Yakutsk, Ru
Published: January 2025

A study of the level of hormones in the blood serum was carried out in 173 residents of the Aldan region aged from 22 to 75 years, of which 65 (39.8%) were men and 108 (60.2%) women, the average age was 44.0 (35. 0; 52.0) years. In the working population, there is functional tension of the pituitary-thyroid link, characterized by a higher frequency of occurrence of thyroid hormone levels below the normal T3total. in 27.2%, T3f. in 19.3% and T4f. in 11.6% of people, more pronounced in women. Increased concentrations of thyroid hormones T3f., T4f. and T4tot. observed with age, T3total and T4total in people with an increased body mass index. The presence of increased levels of antibodies to thyroid peroxidase in 18 (10.4%) people indicates a strained immune system, therefore it is recommended to include endocrinological examinations in periodic medical examinations
Keywords: radon, endocrine system, thyroid hormones, cortisol, South Yakutia.
КАДРОВЫЙ ПОТЕНЦИАЛ КРАСНОЯРСКОГО НАУЧНО-ИССЛЕДОВАТЕЛЬСКОГО ИНСТИТУТА СЕЛЬСКОГО ХОЗЯЙСТВА В 1956-1967 ГГ
Authors: ГЕРГИЛЕВ Д Н. , ПАВЛЮКЕВИЧ Р В.
Published: January 2025

Изучались процессы образования Красноярского научно-исследовательского института сельского хозяйства (КНИИСХ), а также общественно-политические условия, в которых он появился. Рассмотрено развитие его кадрового потенциала в первое десятилетие существования. Отмечается, что главной целью появления института являлось оказание помощи в интенсификации аграрного сектора народного хозяйства и его адаптации под нужды и условия региона. Анализ кадрового потенциала КНИИСХа показал, что его изначальный состав был недостаточен для выполнения поставленных задач. В последующее десятилетие происходило привлечение новых кадров и повышение квалификации работавших в институте сотрудников. За рассматриваемый период численность научных сотрудников КНИИСХа выросла практически в три раза, существенно повысилась доля кандидатов наук. Вывод исследования: чтобы соответствовать статусу ведущего НИИ в сфере изучения и разработки рекомендаций в области интенсификации сельского хозяйства Красноярского края, институту требовалось не только наращивание кадрового потенциала, но и дальнейшее укрепление всей его базы.

The processes of formation of the Krasnoyarsk Research Institute of Agriculture (KRIISKh), as well as the socio-political conditions in which it appeared were studied. The development of its human resources in the first decade of its existence is considered. It is noted that the main purpose of the Institute was to assist in the intensification of the agrarian sector of the national economy and its adaptation to the needs and conditions of the region. The analysis of the personnel potential of KRIISKh showed that its initial composition was insufficient to fulfil the set tasks. In the following decade, new personnel was attracted and the qualifications of the Institute's staff were upgraded. During the period under review, the number of scientific staff of KRIISKh increased almost threefold, the share of candidates of sciences increased significantly. The conclusion of the study: to meet the status of the leading research institute in the field of research and development of recommendations in the field of agricultural intensification of Krasnoyarsk Krai, the Institute required not only the increase of human resources, but also further strengthening of its entire base.
Объект разметкиРедактирование Вкл. ПРОБЛЕМЫ ИСТОРИИ НАУКИ, ОБРАЗОВАНИЯ, КУЛЬТУРНОГО НАСЛЕДИЯ НА СТРАНИЦАХ ЖУРНАЛА " ГУМАНИТАРНЫЕ НАУКИ В СИБИРИ"
Authors: КУПЕРШТОХ Н А.
Published: January 2025

В статье проанализирована роль журнала «Гуманитарные науки в Сибири» в развитии научных коммуникаций гуманитариев России и сопредельных стран. Тематика публикаций журнала за последнее десятилетие XXI в. показывает, что проблемы изучения истории науки, образования, культурного наследия в регионе представлены на его страницах в широком тематическом и хронологическом диапазоне. Среди авторов - как известные ученые, так и начинающие исследователи. Установлено, что журнал публикует наряду с теоретико-методологическими статьями сюжеты, раскрывающие вклад конкретных ученых, педагогов, просветителей в развитие культуры, науки, образования. Сделан вывод, что журнал способствует формированию актуальной идентичности научной молодежи, расширению коммуникативных связей научного сообщества Сибирского региона. Сформулированы предложения по дальнейшему тематическому наполнению журнала материалами по актуальным проблемам отечественной исторической науки.

The article analyzes the role of the journal "Humanitarian sciences in Siberia" in the development of scientific communications of humanists in Russia and neighboring countries. Subjects of the journal publications over the last decade of the 21st century shows that the problems of studying the history of science, education, and cultural heritage in the region are presented on its pages in a wide thematic and chronological range. The authors include both well-known scientists and novice researchers. It has been established that the magazine publishes, along with theoretical and methodological articles, stories that reveal the contribution of specific scientists, teachers, and educators to the development of culture, science, and education. The authors include both well-known scientists and novice researchers. It is concluded that the journal contributes to the formation of the current identity of scientific youth and the expansion of communication ties of the scientific community of the Siberian region. Proposals have been formulated for further thematic filling of the journal with materials on current problems of Russian historical science.
НАСЛЕДИЕ ИХХТ ЯГТУ В ОТЕЧЕСТВЕННОЙ НАУКЕ И ПРОМЫШЛЕННОСТИ
Authors: ОГОРОДНИКОВ Д А. , ФИРСТОВА А А.
Published: January 2025

В статье обобщена информация о научной работе сотрудников ЯГТУ в химии и химическом производстве; рассмотрены тематики и направления отдельных научных групп, чьи исследования представляются наиболее ценными. Сделан вывод, что за годы существования ВУЗа преподавателями института был сделан весомый вклад в химическую науку и промышленность.

Information on the contribution of YSTU employees to domestic chemistry and chemical production is summarized. The result of the work done was the presentation of topics from individual scientific groups whose research seems to be the most valuable. Tt is concluded that over the years of the existence of the university, the teachers of the institute have made a significant contribution to chemical science and industry.
Entwicklung eines Dialog-Konzeptes für einen KI-basierten Chatbot im Hochschulbereich
Authors: Hönig Maximilian , Ritz Harald
Published: January 2025

Ziel der Masterarbeit war es, Möglichkeiten zur Optimierung des KI-basierten Chatbots "Winfy", der im Kontext von Prüfungsangelegenheiten in den Wirstchaftsinformatik-Studiengängen an der THM eingesetzt wird, zu identifizieren und umzusetzen. Die wichtigsten Potentiale waren eine Verbesserung von Smalltalk, die Fähigkeit, Rückfragen zu stellen, die Einführung von Themen/Kategorien und kurze, prägnante Antworten.
Elucidating intercalation of transition metal guests to tailor properties of layered MXenes
Authors: Wee Shianlin , Lian Xiliang , Gomez Vazquez Dario , Salanne Mathieu , Lukatskaya Maria R.
Published: January 2025

Transition metal (TM) cations exhibit distinct electronic properties, compared to alkali and alkaline earth metal cations. In this work, we aim to explore the electronic coupling between different redox-active TMs guest and conductive MXene host. Specifically, within the confined environment of MXene layers, different inserted TM cations demonstrate varying electronic structures and exert distinct influences on the MXene. Unlike Cu which undergoes unusual reduction upon insertion within MXenes, our Bader charge analysis and X-ray absorption spectroscopy (XAS) results indicate that the oxidation states of inserted Ni, Co, Mn, and Zn ions remain unchanged. Despite the higher degree of Ti oxidation led to higher resistivity of intercalated MXenes, the density of states analysis of Ni and Co highlighted the important contributions of these TM cation guests on the overall electrical conductivity of intercalated-MXenes. Moreover, the TM-intercalated MXenes displayed varying redox contributions to the charge storage, where the redox properties of transition metal can be suppressed. This study highlights the unique influence of each transition metal cation under MXene confinement and lays the groundwork for utilizing transition metal guests in MXenes for various electrochemical applications.
A Machine Learning Workflow to Enhance Microfluidic Development of Nanomedicines
Authors: Moore Thomas Lee , Pesce Cristiano , Greco Antonietta , Pisante Claudia , Decuzzi Paolo
Published: January 2025

Artificial intelligence (AI) is being implemented in almost every facet of modern-day life, and machine learning, a subfield of AI, has the potential to greatly streamline the process of developing various nanomedicines using microfluidic fabrication techniques. The availability of open-source machine learning frameworks makes these powerful tools accessible to scientists, facilitating the integration of wet-bench activities with computational analysis. Here, we present a machine learning workflow aimed at optimizing the microfluidic formulation development of nanomedicines. A database of almost 200 unique nanomedicine formulations with over 550 total measurements was curated by producing liposomes, lipid nanoparticles, and PLGA nanoparticles using a benchtop microfluidic system. Microfluidic and materials input features, including the total flow rate, aqueous:organic flow rate ratio, and reagent concentrations, were systematically varied, and the resulting particles were characterized for their hydrodynamic diameter (dH), polydispersity index (PdI), and encapsulation efficiency (EE) for a model therapeutic agent, curcumin (CURC). These data were used to train, test, and validate 13 different machine learning models with the task of returning the most accurate prediction of the nanomedicine attributes – dH, PdI, EE. The most accurate machine learning models, based on random forest regression, were implemented to provide the optimal formulation to yield particles with user-specified attributes. Finally, this system, dubbed MicrofluidicML, was compared against generative large language models as represented by the Open AI ChatGPT and Google’s Gemini platforms. The application of machine learning in the field of nanomedicine is inevitable, and MicrofluidicML represents a step towards implementing a machine learning framework towards accelerating formulation development.
Novel Approach to Pre-Exposure Prophylaxis (PrEP) of COVID-19: Development of S-892216 Long-acting Injectable Suspension
Authors: Ohashi Ryo , Watari Ryosuke , Kondo Daisuke , Otake Shuichi , Murata Tatsuhiko , Kimura Go
Published: January 2025

S-892216 is a small-molecule compound developed by Shionogi & Co., Ltd. as a second-generation 3CLpro inhibitor against severe acute respiratory syndrome coronavirus 2. In this study, we evaluated the feasibility of developing a long-acting injectable suspension formulation of S-892216 towards future development of coronavirus disease 2019 pre-exposure prophylaxis medicine for immunocompromised patients. We found that the S-892216 drug substance had a low solubility suitable for long-acting injectable suspension development. The developed S-892216 injectable suspension showed prolonged plasma exposure in both rats and beagle dogs when formulated as a nanosuspension. Selecting polysorbate 20 as a stabilizer enabled manufacturing the nanosuspension with less wet-milling time than that of poloxamer P338. The developed injectable suspension was stable for 12 months at 5°C and 25°C/60% relative humidity after terminal sterilization by gamma irradiation. Thus, the developed injectable suspension shows potential for further development for human use.
Generation and Reactivity of a High-Spin Iron(IV)-Oxo Complex that is Stable at Ambient Temperatures
Authors: Hastings Christopher , Brennessel William , Barnett Brandon
Published: January 2025

Nature operates a variety of challenging oxidation reactions through intermediates bearing tetravalent iron centers bound to a terminal oxo ligand. The high-spin (S = 2) electronic configuration is believed to be particularly important in C–H activation reactions mediated by iron(IV)-oxo species, often via spin crossover from an intermediate-spin (S = 1) ground state. Coordination environments that promote high-spin ground states obviate the need for spin-state crossing and can promote rapid oxidation reactivity. As a result, however, molecular iron(IV)-oxo species with S = 2 ground states tend to exhibit poor thermal stabilities, which has hampered a broader elucidation of their reactivity profiles. In this work, we report the synthesis of a remarkably stable high-spin iron(IV)-oxo complex that localizes the Fe=O unit within a rigid organic macrocycle. This design results in essentially unlimited stability at ambient temperatures, and a half-life of 21 h at 70 ºC in CH3CN, endowing this compound with the highest thermal stability for a high-spin FeIV=O complex reported to date. The ligand’s steric profile shuts down intermolecular reactivity with potential O-atom acceptors and hydrocarbons bearing weak C–H bonds, but proton-coupled electron transfer reactivity with 2,4,6-tri-tert-butylphenol (TTBP) occurs readily at room temperature despite its steric bulk, suggesting a step-wise PCET mechanism for this more acidic substrate.
Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results.
Authors: Eytcheson Stephanie A. , Tetko Igor V.
Published: January 2025

The Tox24 challenge was designed to evaluate the progress that has been made in computational method development for the prediction of in vitro activity since the Tox21 challenge. In this challenge, participants were tasked with developing models to predict chemical binding to transthyretin (TTR), a serum binding protein, based on chemical structure. The analyzed dataset included chemicals that were screened in a competitive binding assay designed to measure the reduction in fluorescence due to displacement of 8-anilino-1-naphthalenesulfonic acid ammonium salt (ANSA) from TTR. The data were randomly split into a training set of 1012 compounds, a leaderboard set of 200, and a blind set of 300. This article provides an overview of the Tox24 Challenge and some of the models developed by the participating teams. Some of the approaches taken by winning teams included use of mixtures, enumerating tautomers, data cleaning. Many of the teams used consensus models. Overall, there has been significant progress in the development of machine learning tools since the Tox21 Challenge.
A nature-inspired steroid-like electron acceptor to polarity-dependent probe for visualizing lipid evolution in Alzheimer’s disease
Authors: Wu Lulu , Wang Wen-Jin , Lin Yuting , Zhong Weiren , Wang Jifu , Zhang Jianyu , Zhao Zheng , Kühn Fritz E. , Xu Yun , Yong Qiang , Tang Ben Zhong , Cai Xu-Min
Published: January 2025

To date, most optical materials are derived from petrochemicals, facing problems like renewability, sustainability, and biocompatibility. Fluorescent materials derived from natural products with unique structures, stimuli-responsive photophysical properties, and superior compatibility are of extraordinary significance for biomedical applications. In this work, a nature-inspired electron acceptor with a steroid-like structure (DABT) has been constructed based on the tricyclic diterpene skeleton of natural rosin. Through substitution with variable electron donors, red-shifted and twisted intramolecular charge transfer can be realized. In particular, the dimethyl amino substituted compound, DABT-DMA, can be applied as a polarity-dependent bio-sensor with a dual responsiveness of distinct fluorescence wavelength and lifetime due to its outstanding solvent effect. In addition to the advantageous biocompatibility and steroid-like structure of DABT-DMA, successful lipid droplet-targeted imaging at dual channels can be achieved. Further investigations prove that dysfunction of lipid droplets induced by Aβ protein can result in the accumulation of cholesterol analogs, further exacerbating the pathological features of Alzheimer’s disease. This work not only proposes a novel natural electron acceptor with a steroid-like structure possessing both biocompatibility and targeting capability but also offers new insights into Alzheimer’s disease-related pathophysiological mechanisms, paving the way toward potential diagnostics.
Automation of the Antisolvent Method via an Automated Spin-coating System and the Effects of Reduced Surface Roughness and Depth Distribution of Residual PbI2 on Reproducibility
Authors: Eguchi Naoto , Yamamoto Kohei , Kanda Hiroyuki , Mondal Santa , Murakami Takurou
Published: January 2025

Perovskite solar cells often exhibit performance variability even under identical experimental conditions. One of the reasons of this inconsistency is attributed to manual interventions such as the application of antisolvents. To address these challenges, we develop an automated system to precisely control the solvent dropping and substrate heating processes. Spin coating is performed by using an automated system comprising a robot arm, spin coater, automatic solution dropping part, hot plate, and substrate storage area. Manual fabrication is conducted simultaneously to compare the outcomes. The reproducibility of devices fabricated by using the system and intra- and interbatch consistency are assessed. The automated system considerably diminishes performance fluctuations across batches conducted on different dates from 2.2 to 0.4%. Especially, the automated, uniform application of an antisolvent considerably minimize surface roughness variability in perovskite films. X-ray diffraction analyses further reveal differences between the residual PbI2 contents of perovskite films fabricated via automated and manual methods. Additionally, grazing incidence wide-angle X-ray scattering measurements indicate that the residual PbI2 depth distribution in the perovskite layer was influenced by the antisolvent drop rate and timing. The results suggest that precise control of antisolvent drop rates and drop timings can improve the reproducibility of perovskite solar cells.
Electrocatalytic Lignin Depolymerization enabled by a Bio-mass-derived Iron Dual-Atom Catalyst: from Synthesis to an In-Operando X-Ray Absorption Spectroscopy Study
Authors: Lindenbeck Lucie , Nawadkar Anuja , Lützenkirchen-Hecht Dirk , Drichel Andreas , Frauscher Marcella , Beele Björn , Kuśtrowski Piotr , Patil Prathamesh , Pichler Christian , Chen Yu , Yu Yi , Lehmann Christian , Yuan Jiayin , Manzolli Rodrigues Bruno Vinicius , Slabon Adam
Published: January 2025

Transitioning from crude oil to renewable carbon sources is crucial for a circular economy. Lignin, a byproduct of the paper industry, has significant potential as a renewable feedstock, but its efficient depolymerization remains challenging. This study presents an iron dual-atom catalyst (DAC) supported on biochar derived from spent coffee grounds for the selective electrochemical depolymerization of kraft lignin under ambient conditions. The catalyst was synthesized via pyrolysis and characterized using X-ray absorption spectroscopy (XAS), low-energy ion scattering (LEIS), and X-ray pho-toelectron spectroscopy (XPS). These techniques confirmed the DAC’s atomic dispersion and chemical composition. The DAC’s in-operando stability was confirmed through XAS under varying electrochemical potentials. In a water/sodium carbonate electrolyte, the DAC achieved lignin depolymerization within 20 h. Nuclear magnetic resonance (NMR) and high-resolution mass spectrometry (HRMS) analyses identified aliphatic products such as sodium acetate and formate, alongside phenolic monomers and dimers. This work demonstrates the potential of DACs for the valorization of biomass while establishing a framework for the monitoring of catalyst behavior at an atomic level during electrochemical biomass depolymerization, thus contributing to the development of advanced catalytic processes
Regioselective Hydrocyanation of Internal Alkynes Enabled by a Transition-Metal-Free Dual-Catalytic System
Authors: Zasada Aleksandra , Lichosyt Dawid
Published: January 2025

Since its discovery in 1954, the hydrocyanation of multiple carbon-carbon bonds has emerged as a powerful strategy for the synthesis of nitriles. However, the elusive control of selectivity and typical reliance on expensive and toxic transition metal (TM) based catalysts significantly hinder the utility of this process. Here, we report an exclusively regioselective hydrocyanation of unbiased alkynes, driven by base-catalyzed reversible alkyne-allene isomerization and phosphine-catalyzed HCN transfer to the allene. This TM-free, dual-catalytic approach introduces a novel mode of selectivity control via regioselective hydrocyanation of the allene intermediate. The methodology secures a cost-effective access to a broad range of vinyl nitriles (37 examples) with yields up to 97% and Z/E stereoselectivity up to >20:1, including complex natural product derivatives. A comparison with TM-based systems highlighted a 2500-fold cost reduction, as well as the elimination of the troublesome separation of the regioisomers. Mechanistic studies elucidated the reaction pathway, shedding light on the achieved regioselectivity. By altering one catalyst in a dual-catalytic system, we demonstrated the regioselectivity switch, thereby facilitating regiodivergent hydrocyanation. In a broader context, the disclosed approach offers a foundation for developing the next generation of TM-free strategies for the regioselective hydrofunctionalizations of unbiased alkynes.
Current Approaches and Challenges in Advanced Oxidation Processes for Nanoplastic Degradation
Authors: Fazli Arezou , Athanassiou Athanassia , Fragouli Despina
Published: January 2025

The proliferation of plastic production has led to a surge in nanoplastics (NPs) pollution, posing significant environmental and health risks. Despite efforts to mitigate plastic waste, NPs persist as a significant challenge due to their small size, high surface-to-volume ratio, and complex nature. This review explores advanced oxidation processes (AOPs) as promising techniques for NP remediation, including ozonation, electrochemical, photocatalytic, and plasma-induced processes. Existing research is analyzed to investigate the performance of AOPs in NP degradation. Gaps in the development of effective processes and analytical methods are highlighted, and future directions are suggested. This review aims to enhance understanding and promote sustainable solutions for the remediation of NPs from contaminated water resources in alignment with the objectives outlined in the sixth Sustainable Development Goal set by the United Nations.
Gold(I) Terminal Imides: CH Auration and Dehydrogenation
Authors: Martinez-Vollbert Emiliano , Anjana Suseelan Sarala , Dankert Fabian , Morgenstern Bernd , Munz Dominik
Published: January 2025

We present the isolation and reactivity of terminal gold(I) imido complexes, and report on the effect of capping alkali-cations. These anionic and strongly basic “super”-imide complexes engage in CH-bond auration including benzene and pyridine. They also mediate the dehydrogenation of dihydroanthracene and cyclohexadiene under the generation of dihydrogen or the elimination of sodium hydride. Mechanistic investigations (kinetics, isotope effects) and quantum chemical calculations reveal that the coordinating alkali-cations control the complexes’ reactivity with strong CH bonds.
Nonbonded force field parameters derived from Atom-In-Molecules methods reproduce interactions in proteins from first--principles
Authors: Castillo-Orellana Carlos , Heidar-Zadeh Farnaz , Vöhringer-Martinez Esteban
Published: January 2025

Non-covalent interactions govern many chemical and biological phenomena and are crucial in protein-protein interactions, enzyme catalysis, and DNA folding. The size of these macromolecules and their various conformations demand computational inexpensive force fields that can accurately mimic the quantum chemical nature of the atomic non-covalent interactions. Accurate force fields, coupled with increasingly longer molecular dynamics (MD) simulations, may empower us to predict conformational changes associated with the biochemical function of proteins. Here, we aim to derive nonbonded protein force field parameters from the partitioned electron density of amino acids - the fundamental units of proteins - via the atoms-in-molecules (AIM) approach. The AIM parameters are validated using a database of charged, aromatic and hyrdrophilic side chain interactions in 610 conformations, primarily involving pi-pi interactions, as recently reported by one of us. Electrostatic and van der Waals interaction energies calculated with nonbonded force field parameters from different AIM methodologies were compared to first principle interaction energies from absolute localized molecular orbital - energy decomposition analysis (ALMO-EDA) at the wB97XV/def2TZVPD level. Our findings show that electrostatic interactions between side chains are accurately reproduced by atomic charges from the minimal basis iterative stockholder (MBIS) scheme with mean absolute errors of 4-7 kJ/mol. Meanwhile, C6 coefficients from the MBIS AIM method effectively predicts dispersion interactions with a mean error of -2 kJ/mol and a maximal error or -5 kJ/mol. As an outlook to use AIM methods in the development of protein force fields we present the constrained AIM method that allows to fix backbone parameters during the optimization of side chain interactions. Backbone dihedral parameters have been optimized to reproduce secondary structure elements in proteins and not altering them maintains compatibility with conventional protein force fields while improving the description of side chain interactions. Our validated AIM methods allow for the depiction of non-covalent, long-range interactions in proteins using cost-effective force fields that achieve chemical precision.
Interface Morphogenesis with a Deformable Secondary Phase in Solid-State Lithium Batteries
Authors: Yoon Sun Geun , Vishnugopi Bairav , Nelson Douglas , Xiao Bin Yong Adrian , Wang Yingjin , Sandoval Stephanie , Thomas Talia , Cavallaro Kelsey , Shevchenko Pavel , Alsaç Elif Pınar , Wang Congcheng , Singla Aditya , Greer Julia , Ertekin Elif , Mukherjee Partha , McDowell Matthew
Published: January 2025

The complex and uncontrolled morphological evolution of lithium metal at the interface with solid-state electrolytes limits performance of solid-state batteries, leading to inhomogeneous reactions and contact loss. Inspired by biological morphogenesis, we introduce a new interfacial self-regulation concept in which a deformable secondary phase dynamically aggregates at the interface in response to local electro-chemo-mechanical stimuli, serving to enhance contact. Stripping of a lithium electrode containing 5-20% redox-inactive sodium domains causes spontaneous sodium accumulation across the interface, with the sodium undergoing local plastic deformation as lithium is removed to attain intimate electrical contact without blocking transport channels. This process, characterized with operando X-ray tomography and electron microscopy, mitigates void formation and substantially improves battery cycling performance at the low stack pressures needed for practical applications. The counterintuitive strategy of adding inactive alkali metal to improve performance demonstrates that interfacial self-regulation is a promising pathway to efficient solid-state batteries.
Financial Consequences of Geopolitical Turmoil and Trade Restrictions
Authors: Oliinyk O. , Grytsyshen D. , Romanchenko Y. , Tokarchuk O. , Sedliakivska K.
Published: January 2025

Purpose: This article examines the economic ramifications of geopolitical conflicts, considering the pivotal role of contemporary sanctions policies on the global stage.
Design/Methodology/Approach: This study employs a qualitative methodological framework based on content analysis, using grounded theory toolkit elements. The research was carried out within a constructivist paradigm.
Findings: Due to the metamorphosis of the global political system, there has been a discernible increase in the prevalence of geopolitical conflicts. These conflicts exert an indirect influence on the global economy and a direct impact on national economies. Significant gaps exist in the existing research on the impact of sanctions, and the relationship between geopolitics and geoeconomics is complex, multi-layered and contradictory.
Research Limitation: This limitation highlights the inherent challenges in qualitative research while acknowledging the value of rich, detailed analysis provided by this methodological approach.
Practical Implication: Navigating between geopolitics and geoeconomics should be a strategic guide for international companies and industries. The implications of ongoing conflicts and tensions on financial and trade strategies should be comprehended, considering the interests of affected regions and various nations/politicians’ stakeholders.
Social Implication: The research showed that the existing and potential impact of sanctions on the population of affected countries and the government's policy should be carefully studied and weighted when designing the strategy and roadmap for sanction imposition, with the double aim that sanctions should not lead to a violation of humanitarian law regarding population while being efficient in changing countries’ aggressive politics.
Originality/Value: The research deepens the conceptualisation of the geopolitics/geoeconomics ratio, particularly regarding the effect of sanctions.
Сhanging Regulatory Approaches in The Global Economy: From Traditional to Innovative Paradigms
Authors: Morozov V. , Ivanova V. , Deneha O. , Ioanno V. , Sokhatskyi O.
Published: January 2025

Purpose: This paper examines key aspects of innovative regulatory paradigms and their impact on global economic development.
Design/Methodology/Approach: This research methodology is grounded in a comprehensive analytical framework incorporating system analysis, structural-functional approaches, and synthesis and decomposition methods. The synthesis method consolidates insights from diverse data sources, crafting a cohesive understanding of how innovative regulatory paradigms shape economic and technological progress.
Research Limitation: The study is geographically confined to analysing regulatory paradigms in economies with significant global influence, such as Germany, while examples from emerging economies serve as complementary illustrations.
Findings: This research reveals that innovative regulatory paradigms significantly enhance adaptability and foster innovation within the global economy. The study identifies a noticeable shift in adopting regulatory sandboxes from developed to emerging economies, highlighting their role in driving technological advancement and economic competitiveness. Furthermore, it was established that integrating flexible regulatory frameworks fosters innovation and ensures economic stability.
Social Implication: By fostering green innovations and enabling digital transformation, these paradigms address pressing global challenges such as climate change, resource efficiency, and equitable access to technological advancements.
Practical Implication: This research provides industries with actionable insights into the advantages of adopting innovative regulatory paradigms, such as regulatory sandboxes, to foster technological advancements and improve competitiveness.
Originality/Value: This study introduces a novel perspective on the global shift from traditional regulatory frameworks to innovative paradigms, specifically emphasising regulatory sandboxes. policies.
Karakteristik Sensoris Dan Sifat Fisikokimia Biskuit Mp-Asi Dengan Substitusi Tepung Biji Nangka Dan Tepung Kacang Tunggak
Authors: Wafi Fakhri Ahmad , Nasifah Dzurotun , Sarie Audina Aura , Amalia Wahyu , Ayu Rosita Herlina Diah , Harini Noor , Anggriani Rista
Published: January 2025

Penggunaan by product biji nangka dan kacang tunggak dapat dimanfaatkan sebagai bahan substitusi dalam pembuatan biskuit, penggunaan kedua bahan tersebut dapat mengurangi penggunaan tepung terigu dan sebagai bentuk diversifikasi pangan. Tepung biji nangka mengandung sekitar 36,7g karbohidrat, dan 4,2g protein. Selain itu, kacang tunggak menjadi salah satu jenis kacang-kacangan tinggi protein berkisar 24,4g/100g. Penelitian ini bertujuan untuk mengetahui pengaruh substitusi tepung biji nangka dan tepung kacang tunggak terhadap sesoris dan sifat fisikokimia biskuitPenelitian dilakukan dengan mensubstitusikan tepung terigu ; tepung biji nangka : tepung kacang tunggak dengan formulasi F0(100%:0%:0), F1 (60%:25%:15%), F2(50%:30%:20%), F3 (40%:35%:25%), F4 (30%:40%:30%), F5 (20%:45%:35%), dan F6 (0%:55%:45%). Selanjutnya biskuit dianalisis: kadar air, abu, lemak, protein, karbohidrat, densitas kamba, kecerahan (*L), organoleptik, dan takaran saji. Data dianalisis dengan ANOVA dan uji lanju
EXAMINING THE ROLE OF FOOD WASTE MANAGEMENT IN COST EFFICIENCY WITHIN GREECE'S TOURISM INDUSTRY
Authors: Vasilakakis Konstantinos , Tabouratzi Efthalia
Published: January 2025

Objective: The purpose and purpose of this study is to examine how food waste is managed in the tourism sector (hotels and restaurants) that offer food in Greece and how they deal with the relationship between food waste and the cost of operating their food service divisions.
 
Theoretical Framework: Recent literature has reported on important aspects of food waste in the tourism sector. However, there is much more to be explored and implemented. This paper investigates the critical role of food waste management in cost optimization within the Greek tourism industry.
 
Method: The study is based on a literature review on the food wastage of foodservice operators in the tourism sector in Greece managing food waste and how they address the relationship between food waste and the operating costs of food service divisions.
 
Results and Discussion: A review of the literature suggests that the issue of food waste, particularly in hotels and restaurants, has been much more researched in the last five years. The results showed multiple approaches, namely: preventing food waste, donating uneaten food to those in need, recycling and composting leftovers, taking advantage of technological developments and raising awareness about food waste.
 
Research Implications: The study is expected to enrich theoretical developments on food waste in the tourism sector. The findings are also expected to shed light on multiple approaches to food waste, especially in hotels and restaurants.
 
Originality / Value: Multiple approaches to food waste in the tourism sector are reported.
DESIGUALDAD SOCIAL Y SUBEMPLEO: INCIDENCIA EN LA ESTRUCTURA FAMILIAR
Authors: Cabeza Manuel Ruvin Quiñonez , Guagua Olga Jackeline Quiñonez , Mera Alex Gabriel Quispe
Published: January 2025

Objetivo: Consistió en analizar la desigualdad social y subempleo en el Ecuador y como esto afecta a la estructura familiar tradicional, con base en datos estadísticos del 2019 y 2020.
 
Marco Teórico: A principio del siglo en América Latina, se ha gestado un período de transformaciones profundas. Los índices de pobreza se han reducido, se traduce como un avance democrático que otorga legitimidad a los gobiernos, sin embargo, se muestran grandes desigualdades sociales bajo un contexto de pandemia a que aceleró la caída en los índices económicos de los países.
 
Método: La metodología utilizada es descriptiva, con un diseño documental.
 
Resultados y Discusión: Los hallazgos revelan: a) la desigualdad social refiere a elementos demográficos, poblacionales y de territorios; b) la desigualdad social se ve incidida por las políticas públicas generales que el Estado defina para los trabajadores; c) el subempleo, se vincula a elementos motivacionales y capacidades de los trabajadores de acuerdo al mercado laboral donde se desenvuelvan; d) Las familias: su estructura, su bienestar y su dinámica se ve incidida por una pandemia que acentúa las desigualdades sociales.
 
Implicaciones de la Investigación: La desigualdad social y el subempleo son elementos que los gobiernos deben avanzar en políticas sociales para proteger a los trabajadores, de tal manera, de ir construyendo políticas públicas estructurales que promuevan el desarrollo social de las familias en Ecuador.
 
Originalidad / Valor: En el presente artículo se exponen indicadores socioeconómicos vinculados a la población económicamente activa en el Ecuador, mediante el análisis de datos gubernamentales del año 2019 y 2020.
Experiencias de transición ecosocial en Ecuador desde la economía social solidaria y la agroecología
Authors: Carranza-Barona César , Villalba-Eguiluz Unai , Hurtado Gissela , Villavicencio-Salazar Nicolás
Published: January 2025

A partir del análisis de dos iniciativas de transición ecosocial en Ecuador, inscritas en los principios de la economía social y solidaria (ESS) y la agroecología, buscamos contribuir al debate global sobre las transiciones ecosociales desde una perspectiva del Sur. En el artículo, se discuten los puntos clave para que las transiciones ecosociales se den en términos de alternatividad radical. Para ello, estudiamos tres dimensiones: i) relaciones económicas alternativas, ii) soberanía alimentaria y iii) género y sostenibilidad de la vida. Mostramos cómo estas experiencias sirven para dilucidar los efectos localizados del capitalismo global, brindando alternativas plausibles de transición sistémica.
Economía social y solidaria y crisis ecosocial: la intercooperación como herramienta para avanzar en las transiciones
Authors: Soto-Gorrotxategi Aratz , Etxezarreta-Etxarri Enekoitz , Villalba-Eguiluz Unai
Published: January 2025

En el actual contexto de crisis ecosocial, el sistema capitalista parece incapaz de hacer frente a problemas que él mismo ha generado. Por ello, la economía social y solidaria (ESS) puede tener un papel importante, al plantear organizar la economía bajo relaciones sociales de producción, distribución, consumo y financiación alternativas, basadas en la justicia, cooperación, reciprocidad y ayuda mutua, orientadas a democratizar la economía. En este artículo, se estudian las aportaciones de la ESS a las transiciones ecosociales y, más concretamente, en qué medida los mecanismos de intercooperación llevados a cabo en las redes de ESS contribuyen a esas transiciones. Para ello, realizamos tanto una revisión bibliográfica como un trabajo cualitativo basado en entrevistas a 21 organizaciones de ESS (OESS) del País Vasco. El artículo muestra cómo estas herramientas intercooperativas refuerzan el carácter transformador de las OESS, así como su fortalecimiento organizativo y, por tanto, pueden contribuir a las transiciones ecosociales.
City, Landscape, Infrastructure. Experimental fields in the dispersed metropolis
Authors: Saracino Eliana
Published: January 2025

The reactivation interventions of peripheral urban stations represent an important opportunity for urban regeneration and, more generally, offer a significant case study to develop reflections on the contemporary city dimension, on the meaning of public space, and on the role of urban design. The linear infrastructural system that spreads throughout the territory, the marginal spaces between the islands of the dispersed city, and the nodes that interconnect them constitute the urban materials at our disposal to trigger broader transformations on the territory and to define new relationships among city, landscape, and infrastructure.
From this perspective, Rome and its peri-urban landscape offer an exceptional testing ground. At the porous boundary between city and countryside, Rome reveals its distinctive metabolic capacity, where the remains of different eras, both natural and artificial, are constantly reused and reinterpreted by the communities that inhabit them, leading to the emergence of alternative forms of urbanity. Rome demonstrates, in its chaotic and imperfect nature and in the informality of some of its processes, how the interstitial space generated and discarded by the city itself is a valuable space as an urban reserve for experimentation, within which to reconfigure the fragmentation of urban fabrics and social relationships.
Morfología y ecología del paisaje en las periferias agrourbanas: las huertas de Campanar y Rovella en Valencia
Authors: Pérez Igualada Javier , Portalés Mañanós Ana María , Temes-Cordovez Rafael
Published: January 2025

Los espacios periurbanos de las ciudades españolas han sufrido en las últimas décadas transformaciones sustanciales con respecto a su configuración natural o agraria inicial. Estos espacios tienen una localización estratégica como zonas de transición entre la ciudad y el territorio circundante, por lo que es necesario poner a punto conceptos y herramientas específicas para su análisis y diagnóstico, que permitan caracterizarlas e identificar sus patrones de transformación. En este artículo se realizan en primer lugar unas consideraciones que nos llevan a proponer el término "periferias agrourbanas" como el más apropiado para designar los espacios periurbanos vinculados a usos agrícolas. A continuación, exploraremos algunas herramientas y conceptos asociados a la ecología del paisaje (landscape ecology), una disciplina que pone en relación los parámetros morfológicos que definen la estructura física del paisaje con su funcionamiento y transformación como ecosistema. Finalmente, verificaremos la aplicabilidad de dichas herramientas y conceptos al análisis de los procesos de transformación de las huertas de Campanar y Rovella en Valencia.