bluuebunny/crossref_metadata_2025 huggingface dataset:
Equity and Justice in Climate Action Planning: The Challenge of Evaluation
Authors: Swanson Kayleigh
Published: February 2023

Climate action plans help cities respond to climate change, but the efficacy of these plans for advancing social justice remains unclear. Although there is agreement on the attributes of a quality plan, our ability to evaluate whether planning outcomes are equitable and just is underdeveloped. I consider how communities should decide the meaning and application of the concepts of equity and justice, and how plan evaluation approaches could be modified to better assess the efficacy of plans for advancing social justice goals. I recommend the use of context-specific justice principles, and an approach that makes plan efficacy a more prominent feature of plan evaluation.
Splenic infarction as a first clinical manifestation of sickle cell/beta+ thalassemia: a case report
Authors: Alaama Yousof , Elyahia Suliaman , Alfaraj Dunya , Alhussain Mohammad
Published: February 2023

Background: An association between splenic infarction, high altitude, and different subtypes of sickle cell disease (SCD) has been reported in the literature, particularly sickle cell trait. However, none of these studies reported the possibility of splenic infarction as a presenting feature of sickle cell/beta+ thalassemia.
Case Presentation: A 23-year-old male college student presented to the emergency department with dull pain in the left upper quadrant and without any known history of medical illness. The patient was originally from Qatif, the Eastern Province of Saudi Arabia, and was referred to the study hospital with an ultrasound report showing splenic infarction. Upon presentation to the study hospital, the patient still had mild abdominal pain and early satiety. Examination revealed tachycardia (128/minute), upper abdominal tenderness, and splenomegaly approximately 2-3 cm below the left costal margin, with thrombocytosis and high lactate dehydrogenase (LDH) levels. Hemoglobin (HGB) electrophoresis showed hemoglobin A (HbA) 19.3; HbA2 4.9; hemoglobin F 12.9 and hemoglobin S 62.9, confirming a diagnosis of sickle cell/beta+ thalassemia. The patient was started on IV hydration and therapeutic anticoagulation with enoxaparin 60 mg subcutaneously every 12 hours. The patient's symptoms improved. Therefore, the patient was discharged on life-long apixaban (5 mg PO Bid), with close follow-up at the hematology clinic.
Conclusion: Splenic infarction could be manifested as an isolated feature in patients with SCD and its subtypes, such as sickle cell beta+ thalassemia. Therefore, physicians should pay careful attention to these complications and consider HGB electrophoresis as a part of the workup.
Using an augmented reality application for teaching plant parts: A case study in 1ˢᵗ-grade primary school students
Authors: Antoniadi Georgia
Published: February 2023

The rapid development of augmented reality (AR) applications has led to wide adoption in education, acting as a supporting tool to increase the transmitted information. However, children need to improve their knowledge of plants, their categories, their conceptual framework as well as the human relationship with them. This research studies the learning outcomes of a plant-themed augmented reality mobile application and its key features designed for 1st graders of primary school. The results of the research showed that there was no statistically significant improvement between the experimental group and the control group.
Variables Influencing Older Adults' Intention to Use Home-based Care Technologies
Authors: Garcia Reyes Elsy Paola , Reaiche Carmen
Published: February 2023

The increase in the population of older adults is becoming a global urban problem due to increasing health and welfare needs. Innovations in home-based care technologies offer new approaches to delivering care, reducing costs, and supporting aging in place. However, it appears that there are various influencing factors in relation to the adoption and use of technologies by older adults. This research aims to explore the nature of these factors as well as to evaluate and understand if they influence how older adults approach the adoption of home-based care technologies. Addressing this question could help understand the acceptance and identify the education and training needs required for the use of modern technologies by older adults. To achieve this, we used the Unified Theory of Acceptance and Use of Technology (UTAUT) and adopted a qualitative approach. Findings identified some of the key factors influencing older adults' intention to use technologies, including perceived need, social network, self-efficacy, anxiety and attitude towards technology. These factors were not originally evaluated in the UTAUT model; these emerged from the interpretative approach taken on the concerns and perceptions noted by the older adults interviewed. This result provides evidence for the requirement to expand the standard UTAUT model previously used to understand technology adoptions. We argue that the University of the Third Age plays a critical role in enabling senior citizens' knowledge and therefore helping their intention to use these technologies.
النقد الفلسفي من منظور ماكس هوركهايمر
Authors: Rashid Alaa Hamid
Published: February 2023

يُعد اندلاع الحرب العالمية مؤشراً على خروج عقل الأنوار عن حدوده الموسومة وعن المقصد الذي تأسس من أجله، عندئذ برز دور مدرسة (فرانكفورت) النقدية ذلك؛ لإعادة تشكيل العقل التنويري وفق متطلبات الواقع المعاصر على الأساس المطلوب له منذ حقبة الحداثة.
     كانت بدايات مدرسة (فرانكفورت) مع الجيل الأول لها كونها متميزة بنظراتها المتشائمة إلى الواقع السياسي والمجتمع الاوروبي، من جزاء المشروع التنويري الذي بات اليوم يستثمر في إبادة العقل، كان هذا العقل الذي أسسته الحداثة منذ ثورة (كوبرنيك) ثم مع (ديكارت) و(كانط) و(بيكون) يحمل عوامل تبشيرية بتنوير العقل وخروجه من الانغلاق الفكري. أن ما شهده العالم من عنف وما يعيشه المجتمع من تناقضات في بنيانه ليس سوى نتاج لانعراج خطير في مسار العقل التنويري، إذ ينبغي التفكير في إعادته إلى نهجه الصحيح، وأهم من نادى في هذا الاتجاه هو فيلسوف الاجتماع (ماكس هوركهايمر) إلى إفراده كتاب بعنوان (النظرية التقليدية والنظرية النقدية)، ليعيد فيه ترتيب الادوات المنهجية التي هيمنت على العقل الدارس للمجتمع من وجهه نظر اقتصادية مبينا انساق النظرية التقليدية المغلقة على نفسها، وعلى مجال اشتغالها، وكان نقده موجهاً بالتحديد إلى الفلسفة الماركسية، كما كان سعيه الدؤوب إلى إعادة التفكير في مفهوم (التقدم) ومفهوم (التنظير)، إذن ينطلق النقد الفلسفي من تصورات ومفاهيم مشاكل بصورة مسبقة في المفهوم التقليدي للنظرية، واستندت النظرية النقدية الجديدة على مسألة البداهات والمسلمات، وإخراج الانساق المغلقة من زواياها الضيقة، وإعادة النظر في التفكير المنطقي ومناهجه واُسسه ومفاهيمه. أما التنظير صار لهُ أكبر مساحة حينما اُفترض حصوله من اندماج عناصر معرفية عديدة لتكتمل معالم التشخيص، فيشرع منها البحث عن فواعل العلاج وإيجاد الحلول، من هنا جاء نقد (هوركهايمر) للماركسية منطلقا من مسألة اقتصارها على نقد الاقتصاد السياسي لتجاوز التفاوت الطبقي وأزمات المجتمع السياسي، كما يطمح الفكر النقدي إلى إعادة تنظيم عملية نمو تموضع العقل داخل الممارسة التفكيرية وجعل من هذا العقل أداةً ليست فقط تستنزف الأفكار وتستهلكها. بل فكر ينتج ويستكشف مما هو مسلم به وبديهي، كما تعد نظرة هذا العقل للواقع على أنه يسير نحو الخيار والعادة والطبيعة والمؤالفة والمقبول به. فقد ركزنا في البحث على أفكار (هوركهايمر) لمدرسة (فرانكفورت)؛ لأن أفكاره النقدية كانت مراجعة لعمليات التفكير والتنظير في المجتمع من خلال التحليل والتفسير الماركسي وكشف عن مواضع الانغلاق والعلموية ومظاهر الشكلانية والنمطية في التحليل وإلإستجمام والوضوح والانساق والصدقية، لعلها اًمور صار على العقل التنويري تجنبها.
دور الملكة مارجريت أنجو في الصراع على العرش الإنجليزي 1450-1471م.
Authors: Abbush Ahmed Saleh
Published: February 2023

كان للملكة مارجريت انجو دورًا مؤثرًا في الصراع على العرش الإنجليزي الذي اشعل حربًا داخلية في إنجلترا عرفت في التاريخ الأوربي بحرب الوردتين، التي انطلقت منذ عام 1455م وصولًا إلى العام 1485م. وقد تخلل هذه الحرب الكثير من المعارك التي دارت رحاها فوق الأراضي الإنجليزية يحركها الصراع المستعر على العرش الإنجليزي بين أسرتي لانكستر بقيادة الملكة مارجريت انجو، ويورك بزعامة ريتشارد بلانتاجنت دوق يورك.
     ولم يكن دور الملكة مارجريت انجو لينتهي في الصراع على العرش الإنجليزي لولا مقتل ابنها الأمير ادوارد -الوريث الأوحد لآل لانكستر- على يد الملك ادوارد الرابع بعد انتهاء معركة توكسبوري عام 1471م لتنضوي بعدها الملكة مارجريت انجو في عزلة تامة عما يدور في انجلترا، وتاجها، وبجميع ما يتعلق بالعرش الإنجليزي، وبقيت على هذا الحال حتى وفاتها في آب عام 1482م.
"دور العلماء في فض الخلافات السياسية في العصر العباسي الثاني"
Authors: Hamid Shahem Faleh
Published: February 2023

لقد كانت مواقف العلماء في ميادين متعددوة أتخذت وسائل كثيرة محاولة منهم للسيطرة على الوضع ولم الشتات واعادة الوحدة الى الامة لتقف أمام عدوها صفاً واحداً ، وادراكأ منهم لأهمية ذلك الامر فكان منهم طائفة أهتمت بموضوع رأب الصدع وأصلاح ذات البين بين الحكام المسلمين ، فأن الخلافات والفرقة شر يدمر مقدرات الامة ، وينشر جواً من الرعب وعدم الاستقرار ، فيكون معول هدم يقوض بنيان الامة . وقد كانت الخلافات-مع الاسف- تعصف بالمسلمين عند غزو الصليبيين ومن ثم الاجتياح المغولي المدمر وبشكل واضح لكل دارس لهذه الفترة.
واقع توظيف التقنيات المساندة في غرفة المصادر من وجهة نظر معلمي صعوبات التعلم في منطقة مكة المكرمة
Authors: Abdullah Aljadaan Muneera Ali , Aloosh Almohayya Bander Mohayya
Published: February 2023

هدفت الدراسة إلى التعرف على واقع توظيف التقنيات المساندة في غرفة المصادر من وجهة نظر معلمي ذوي صعوبات التعلم، ولتحقيق أهداف الدراسة استخدم الباحثان المنهج الوصفي التحليلي، وتمثلت عينة الدراسة في (104) معلم ومعلمة صعوبات تعلم بمنطقة مكة المكرمة، حيث تم اختيارهم بالطريقة العشوائية، ولتقصّي هذه المشكلة البحثية صمم الباحثان استبيانَ واقع توظيف التقنيات المساندة في غرفة المصادر، واستخدم الباحثان مجموعة من الأساليب الإحصائية باستخدام الحزمة الإحصائية لتحليل نتائج البيانات، وكشفت النتائج أن المؤشرات المتعلقة بمستوى توظيف التقنيات المساندة في غرف المصادر جاءت بدرجة متوسطة، كما أنه لا توجد فروق ذات دلالة إحصائية في مستوى توظيف التقنيات المساندة في غرف المصادر تُعزى لمتغير: الجنس؛ باستثناء محور توظيف التقنيات المساندة في غرفة المصادر كان هناك فروق دالة لصالح الإناث، وكشفت النتائج عن عدم وجود فروق دالة إحصائيًّا بين متوسطات رتب درجات المعلمين الحاصلين على بكالوريوس والمعلمين الحاصلين على دراسات عليا في مستوى توظيف التقنيات المساندة من قبل معلمي صعوبات التعلم تعزى لمتغير المؤهل العلمي، كما كشفت النتائج عن عدم وجود فروق دالة إحصائيًّا في الدرجة الكلية والمحور الثاني والثالث، بينما المحور الأول مستوى تهيئة غرفة المصادر بالتقنيات المساندة من وجهة نظر معلمي صعوبات التعلم يوجد فروق دالة إحصائيًّا لصالح فئة كل من أقل من الخمس سنوات وأكثر من عشر سنوات تعزى لمتغير سنوات الخبرة. وبناء على نتائج الدراسة يوصي الباحثان بإعادة تأهيل غرف المصادر القائمة حسب المعايير الوطنية والمعايير العالمية لتوظيف التقنيات المساندة بطريقة نموذجية.
A Pragmatic Analysis of Stancetaking Towards Facebook Posts in Popular Iraqi Pages
Authors: Dahaam Ziyad Ahmed
Published: February 2023

Social media programs play a major role nowadays in the communication process among social interactors; one fatal program is the Facebook. No doubt that popular Facebook pages seek to attract people’s perception in one way or another. It seems that those pages enforce people to show their alignment/disalignment with the propositions of their posts. It is hypothesized that those posts tell you something but hide something else which, in turn, affect the way people evaluate them to give their final stances in a form of a comment.  For this reason, this study connects stancetaking with pragmatics. The main aim of this study is to find out how do Iraqi people react to such posts, and to prove that those Iraqi popular Facebook pages really cause Iraqi people to be divergent with each other.

     The data of this study includes the analysis of two famous popular pages (Khan Jgan خان جغان and Baghdad بغداد), one post and three stancetakings for each. The participants are chosen randomly to arrive at successful results, taking into account that only those comments which have sub-comments are chosen to be analyzed.  The data is qualitatively analyzed using Du Bois’s (2007) “The Stance Triangle” model. The results in the findings and discussions show an agreement with the hypotheses of this study, they are highlighted within the conclusions of this study.
Approach for Aerodynamic Gust Load Alleviation by Means of Spanwise-Segmented Flaps
Authors: Ullah Junaid , Lutz Thorsten , Klug Lorenz , Radespiel Rolf , Wild Jochen , Heinrich Ralf
Published: February 2023

Active gust load alleviation techniques exhibit a high potential in significantly reducing the transient gust loads on aircraft. In this work the aerodynamic potential of trailing-edge flaps and leading-edge flaps is numerically studied with the purpose to significantly reduce the structural gust loads. The utilized spanwise-segmented flaps represent slight modifications of existing devices for high-lift and maneuvering. The investigations based on unsteady Reynolds-averaged Navier–Stokes computations are conducted by employing a generic wing–fuselage aircraft configuration at transonic flow conditions. Idealized discrete “[Formula: see text]”-type vertical gusts that are relevant for the certification process are used as representative atmospheric disturbances. The focus of this paper is to introduce a practicable prediction method for required trailing- and leading-edge flap deflections for a significant mitigation of gust-induced wing loads. The three-dimensional flap deflections are determined by parametric two-dimensional simulations at representative wing sections. Different extensions of the estimation approach are investigated to assess the influence of the wing planform, the finite wing span, the aerodynamic phase lags, and the flap scheduling. It is shown that the trailing- and leading-edge flaps are promising in terms of alleviation of gust-induced wing bending and wing torsional moments, respectively. However, at high leading-edge flap deflections that are necessary for a full compensation of the wing torsional moment large-scale flow separation is identified. The introduced gust load alleviation approach indicates a good transferability between two-dimensional airfoil and three-dimensional wing aerodynamics for unsteady flap deflections.
Finite Element Model Tuning Using Analytical Sensitivity Values
Authors: Pak Chan-gi
Published: February 2023

This paper presents an efficient approach for tuning finite element models to match the measured ground vibration test and proof test data. Frequencies, mode shapes, total weight, location of the center of gravity, and static deformation computed from the finite element model are matched to the measured data. The model tuning procedure used in this work is based on solving an optimization problem in which the errors for the considered metrics, between the finite element prediction and the measured data, are minimized. Analytical sensitivity values of performance indices are computed using the NASTRAN-generated sensitivity values together with the in-house computer programs, which allow for faster computational time and the use of gradient-based optimizers. The method is applied to the Aerostructures Test Wing 4 model. The study shows that the military standard and the NASA standard for comparing analytical and experimental modal data are all satisfied. The final finite element model correlates well with the test data. The flutter speed decreases by 8.91% after model tuning compared with the original Aerostructures Test Wing 4 design.
Optimal Powered Descent Guidance Under Thrust Pointing Constraint
Authors: Ito Takahiro , Sakai Shin-ichiro
Published: February 2023

This paper proposes a method for solving a three-dimensional propellant-optimal powered descent guidance problem under a thrust pointing constraint, where the thrust direction is restricted. Incorporating a thrust pointing constraint is as essential as pursuing propellant optimality for modern powered descent guidance, particularly when a lander uses terrain relative navigation sensors. However, the theoretical knowledge of optimal solutions is limited. One of the paper’s contributions is a method for finding the optimal solution under an upward-pointing constraint with an active–inactive–active switching structure. Usually, there is a maximum–minimum–maximum structure for the optimal thrust magnitude. Another contribution is compact propellant-optimal powered descent guidance under a thrust pointing constraint. The guidance may find the solution by establishing analytical models to evaluate switching points from the switching functions and predict the final-state errors. Numerical simulations provide the solutions of lunar pinpoint-landing scenarios, in addition to demonstrating the excellent propellant optimality, smooth convergence, and fast execution.
Rigid-Body Attitude Control, Synchronization, and Bipartite Consensus Using Feedback Reshaping
Authors: Mathavaraj S. , Butcher Eric A.
Published: February 2023

Improved attitude control laws based on a feedback reshaping strategy using rotation matrices are proposed for attitude control of a single rigid body on [Formula: see text] and for multibody attitude synchronization on [Formula: see text]. For attitude control of a single body the proposed control law improves the closed-loop response for initial principal rotation angles near 180° while producing a globally continuous control torque. For the problem of multibody attitude synchronization, an alternative feedback reshaping strategy is proposed, which destabilizes nonconsensus equilibria and produces attitude synchronization with almost global stability and globally continuous control. Finally, a previously proposed bipartite consensus algorithm based on the concept of a structurally balanced graph with antagonistic interactions represented by negative edge weights is applied for the first time to rigid-body attitude consensus control with feedback reshaping in which the consensus attitudes and angular velocities are divided into two distinct groups. Simulations serve as illustrative examples of each of these problems and confirm the advantages of the proposed strategies. For multibody synchronization the focus is on ring graph topologies for which locally stable nonconsensus equilibria arise when using an existing attitude consensus control protocol in the literature.
Event-Triggered Model Predictive Control for Aero-Engine Transient-State Tracking Problems
Authors: Li Peng , Zhao Xudong , Qin Haiqin
Published: February 2023

Transient-state control is one of the most important parts in aero-engine design. It determines the performance of an aero-engine or even the maneuverability of an aircraft. An optimized transient-state process can stimulate the potential performance of an aero-engine. Thus, model predictive control (MPC) is widely applied in transient-state tracking control with complex control constraints. However, the enormous computation pressure restricts its implementation in aero-engine transient-state tracking control. This paper aims to improve the efficiency of MPC and investigates the event-triggered model predictive control (EMPC) for aero-engine transient-state tracking problems. A new event-triggered mechanism that can exclude the Zeno behavior without an artificial interevent time is designed based on linear parameter-varying (LPV) aero-engine models. The feasibility and stability of the designed EMPC are investigated, and a numerical simulation example is presented to show the effectiveness of the designed method. The simulation result shows that our proposed method can reduce the computation load and time consumption significantly compared with MPC.
Doenças dermatológicas e fatores psicossomáticos
Authors: Pereira Gabriela de Diego , Hirata Luisa Marie Dominichelli , Lopes Maria Gabriela Moita , Vogt Maria Julia Couto , Aleixo Carlos Alberto , Longhi Denise Steiner Reis
Published: February 2023

Objetivo: Verificar a possível relação entre ansiedade, depressão, estresse e Dermatite Atópica e Psoríase. Métodos: Trata-se de uma pesquisa experimental, transversal e exploratória em que foram entrevistados 52 indivíduos (N=52) de ambos os sexos maiores de 18 anos e que tivessem dermatite atópica ou Psoríase. A coleta de dados foi realizada de em uma clínica privada e na Policlínica de uma universidade em Mogi das Cruzes. Os materiais utilizados foram: Questionário sociodemográfico, Inventário de Ansiedade, Inventário Beck de Depressão, e Inventário de Sintomas de Stress. Os dados estatísticos foram analisados quantitativamente, por meio da ferramenta JASP 0.14.1. Resultados: Os resultados encontram padrões não normais para os índices de ansiedade e estresse, bem como uma relação mais expressiva entre ansiedade e estresse quando comparada a depressão e estresse. Conclusão: Conclui-se que a maior parte dos pacientes apresentavam algum grau de ansiedade, estresse ou depressão. Tal estudo indicou a necessidade de desmitificação da saúde mental para o tratamento de outras áreas, como por exemplo a dermatologia.
Dampak Abrasi Kawasan Pesisir Pantai Tirang Terhadap Lingkungan Fisik di Kecamatan Tugu
Authors: Prahmani Yonika Sindiana , Deanova Dendhi , Fariz Trida Ridho , Heriyanti Andhina Putri
Published: February 2023

Pantai Tirang merupakan salah satu pantai yang berada di wilayah barat Kota Semarang dan sering terjadi abrasi pantai di setiap tahunnya. Kondisi ini memberikan dampak terutama dalam lingkungan fisik Pantai Tirang yang dirasakan oleh masyarakat serta pengunjung pantai seperti adanya perubahan garis pantai akibat faktor alami dan  faktor antropogenik. Penumpukan sampah menjadikan salah satu yang mempengaruhi perubahan kondisi fisik di lingkungan Pantai Tirang. Penelitian ini bertujuan untuk mengidentifikasi dampak abrasi yang terjadi di Pantai Tirang serta mengkaji faktor penyebab perubahan kondisi lingkungan fisik di Pantai Tirang. Metode dalam penelitian ini dilakukan secara kualitatif. Adapun pengumpulan data melalui studi pustaka, wawancara in dept interview, observasi, dokumentasi. Serta dalam mengamati perubahan garis pantai secara signifikan pada tahun 2007, 2015, dan 2021 melalui citra satelit WorldView-2 dan citra satelit Quickbird. Terdapat beberapa faktor Pantai Tirang rentan terhadap abrasi seperti kemiringan pantai, kondisi vegetasi, dan kondisi pantai yang berpasir. Namun, pemerintah kota Semarang telah memperbaiki dan mengembangkan kondisi fisik Pantai Tirang menjadi ekowisata. Kata kunci: Abrasi, Pantai Tirang, Perubahan Garis Pantai, Sampah.
Latent Spaces for Antimicrobial Peptide Design
Authors: Renaud Samuel , Mansbach Rachael
Published: February 2023

Current antibacterial treatments cannot overcome the rapidly growing resistance of bacteria to antibiotic drugs, and novel treatment methods are required. One option is the development of new antimicrobial peptides (AMPs), to which bacterial resistance build-up is comparatively slow. Deep generative models have recently emerged as a powerful method for generating novel therapeutic candidates from existing datasets; however, there has been less research focused on evaluating the search spaces associated with these generators from which they sample their new data-points. In this research we employ five deep learning model architectures for de novo generation of antimicrobial peptide sequences and assess the properties of their associated latent spaces. We train a RNN, RNN with attention, WAE, AAE and Transformer model and compare their abilities to construct desirable latent spaces in 32, 64, and 128 dimensions. We assess reconstruction accuracy, generative capability, and model interpretability and demonstrate that while most models are able to create a partitioning in their latent spaces into regions of low and high AMP sampling probability, they do so in different manners and by appealing to different underlying physicochemical properties. In this way we demonstrate several benchmarks that must be considered for such models and suggest that for optimization of search space properties, an ensemble methodology is most appropriate for design of new AMPs. We design an AMP discovery pipeline and present candidate sequences and properties from three models that achieved high benchmark scores. Overall, by tuning models and their accompanying latent spaces properly, targeted sampling of new anti-microbial peptides with ideal characteristics is achievable.
An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces
Authors: Abidi Nawras , Steinmann Stephan
Published: February 2023

Atomistic modelling of electrified interfaces remains a major issue for detailed insights in electrocatalysis, corrosion, electrodeposition, batteries and related devices such as pseudocapacitors. In these domains, the use of grand-canonical density functional theory (GC-DFT) in combination with implicit solvation models has become popular. GC-DFT can be conveniently applied not only to metallic surfaces, but also to semi-conducting oxides and sulfides and is, furthermore, sufficiently robust to achieve a consistent description of reaction pathways. However, the accuracy of implicit solvation models for solvation effects at interfaces is in general unknown. One promising way to overcome the limitations of implicit solvents is going towards hybrid quantum mechanical (QM)/molecular mechanics (MM) models. For capturing the electrochemical potential dependence, the key quantity is the capacitance, i.e., the relation between the surface charge and the electrochemical potential. In order to retrieve the electrochemical potential from a QM/MM hybrid scheme, an electrostatic embedding is required. Furthermore, the charge of the surface and of the solvent regions have to be strictly opposite in order to consistently simulate charge-neutral unit cells in MM and in QM. To achieve such a QM/MM scheme, we present the implementation of electrostatic embedding in the popular VASP code. This scheme is broadly applicable to any neutral or charged solid/liquid interface. Here, we demonstrate its use in the context of GC-DFT for the hydrogen evolution reaction (HER) over a noble-metal-free electrocatalyst, MoS2. We investigate the effect of electrostatic embedding compared to the implicit solvent model for three contrasting active sites on MoS2: (i) the sulfur vacancy defect which is rather apolar. (ii) an Mo anti-site defect, where the active site is a surface bound highly polar OH group and (iii) a reconstructed edge site which is generally believed to be responsible for most of the catalytic activity. Our results demonstrate that electrostatic embedding leads to almost indistinguishable results compared to the implicit solvent for apolar systems, but has a significant effect on polar sites. This demonstrates the reliability of the hybrid QM/MM, electrostatically embedded solvation model for electrified interfaces.
Synergizing ontologies and graph databases for highly flexible materials-to-device workflow representations
Authors: Dreger Max , Malek Kourosh , Eslamibidgoli Mohammed J. , Eikerling Michael H.
Published: February 2023

The escalating adoption of high-throughput methods in applied materials science dramatically increases the amount of generated data, demandingthe deployment and use of sophisticated data-driven methods. To exploit the full potential of these accelerated approaches, the generated data needs to be managed, preserved, and shared. Its heterogeneity calls for highly flexible data models to represent data from fabrication workflows, measurements, and simulations. We propose employing a native graph database to store the data instead of relying on rigid relational data models. To develop a flexible and extendable data model, we have created an EMMO-based ontology, where EMMO stands for European Materials Modelling Ontology. The Python framework Django is used to allow for the intuitive integration into the virtual materials intelligence platform, VIMI. The Django framework relies on the Object-Graph-Mapper (OGM) neomodel to create a mapping between database classes and python objects. The model can store the whole bandwidth of data, from fabrication to simulation data. Implementing the database into a platform will encourage researchers to share data while profiting from rich and highly curated data to accelerate their research.
Numerical Simulations of Synthetic Ester Hydrolysis in the Indoor Environment
Authors: Maeng Do Young , McNeill V. Faye
Published: February 2023

The hydrolysis of synthetic esters (SEs), including phthalates and adipates, in damp indoor environments can lead to the release of volatile organic compounds implicated in poor air quality and acute health impacts, known as sick building syndrome (SBS). We have adapted the multiphase atmospheric chemistry box model, GAMMA, to simulate SE hydrolysis occurring in surface films in the indoor environment, along with multilayer boundary layer mass transfer and ventilation, in order to investigate this phenomenon on a process level. We then applied the model to analyze three scenarios in which hydrolysis has been hypothesized to have a significant impact on indoor air quality. Simulation results suggest that: (1) alkaline hydrolysis of bis(2-ethylhexyl) adipate (DEHA) and bis(2-ethylhexyl) phthalate (DEHP) from PVC flooring on damp surfaces alone is not sufficient to explain the levels of 2-ethylhexanol reported in indoor air during episodes of SBS; (2) acute exposure to isobutyric acid (IBA) and 2,2,4-trimethyl-1,3-pentanediol (TMPD) may be of concern during and shortly after the application of latex paint on an alkaline surface; and (3) alkaline hydrolysis of SEs following their gas-phase uptake in aqueous films is not expected to generate considerable amounts of acids and alcohols associated with SBS.
Lateral Charge Migration in 1D Semiconductor-Metal Hybrid Photocatalytic Systems
Authors: Micheel Mathias , Dong Kaituo , Amirav Lilac , Wächtler Maria
Published: February 2023

Colloidal nanorods based on CdS or CdSe functionalized with metal particles have proven to be efficient catalysts for light driven hydrogen evolution. Seeded CdSe@CdS nanorods have shown increasing performance with increasing rod length. This observation was rationalized by the increasing lifetime of the separated charges, as a large distance between holes localized in the CdSe seed and electrons localized at the metal tip decreases their recombination rate. However, the impact of nanorod length on electron-to-tip localization efficiency or pathway remained an open question. Therefore, we investigated the photo-induced electron transfer to the metal in a series of Ni tipped CdSe@CdS nanorods with varying length. We find that the transfer processes occurring from the region close to the semiconductor-metal interface, the rod region, and the CdSe seed region depend in different ways on the rods length. The rate of the fastest process from excitonic states generated directly at the interface is independent of the rod length but the relative amplitude decreases with increasing rod length as the weight of the interface region is decreasing. The transfer of electrons to the metal tip from excitons generated in the CdS rod region depends strongly on the length of the nanorods which indicates an electron transport limited process, i.e., electron diffusion towards the interface region followed by fast interface crossing. The transfer originating from CdSe excitonic states again shows no significant length dependence in its time constant as it is probably limited by the rate of overcoming the shallow confinement in the CdSe seed.
De escenario central a telón de fondo: tematización y generic news frames de la pandemia extendida en diarios digitales argentinos
Authors: Gomez Wagner Celeste , Arcangeletti Yacante Carla Antonella
Published: February 2023

Si algo podemos asegurar de la pandemia por COVID-19 es que provocó una irrupción de tal magnitud en el mundo entero, que las resonancias de los múltiples y variados cambios que generó aún no han terminado de verse. En relación con los procesos comunicativos, la demanda de información en tiempo real aumentó y los medios de comunicación se ubicaron en el centro de la escena, sobre todo en un primer período cuando las posibilidades de contrastación intersubjetiva de las personas se vieron disminuidas por los confinamientos. Pero esto no fue una constante: conforme la pandemia se extendió en el tiempo fue perdiendo su carácter de novedad y pasó de escenario central a telón de fondo en las coberturas mediáticas. Esta investigación describe cuáles fueron los desplazamientos temáticos y los encuadres predominantes que La Nación, Clarín (en sus versiones digitales) e Infobae desplegaron en sus coberturas sobre la pandemia entre 2020 y 2022.  Enmarcado en los aportes de las teorías de la agenda setting y el framing, este trabajo parte de un análisis de contenido cuantitativo y compara cuatro cortes temporales específicos (abril de 2020, octubre de 2020, mayo de 2021 y enero de 2022), escogidos por haber representado picos significativos en el desarrollo de la pandemia en términos sanitarios nacionales. El análisis expone que la concentración del asunto sanitario, así como la prominencia de las variables que conforman los encuadres de moralidad y de interés humano fueron diluyéndose a lo largo del tiempo, volviendo a los frames en las coberturas del asunto menos compactos y más dispersos.
Development of a prognostic model in patients with metastatic bone lesions to choose surgical treatment: retrospective study
Authors: Buharov Artem V. , Kurilchik Aleksandr A. , Barashev Artem A. , Derzhavin Vitali A. , Yadrina Anna V. , Erin Dmitrii A. , Elkhov Daniil O. , Aliev Mamed D. , Kaprin Andrei D.
Published: February 2023

Choosing surgical management for patients with metastatic bone lesions is one of the essential problems of modern oncology. Surgical interventions are aimed at palliative treatment in most patients with metastatic skeletal lesions. However, curative resections with reconstruction and plasty steps may be considered in selected cases of a solitary metastatic lesion. The life expectancy prognosis based on the histological structure of the tumor is a significant and decisive factor in choosing the appropriate surgery.
Aim. To develop a prognostic model for choosing surgical treatment for metastatic bone lesions.
Materials and methods. Treatment analysis of 715 patients with a history of surgery for metastatic bone lesions of various localizations is presented. A total of 780 surgical interventions were performed. Surgeries for the complications of bone metastases were mainly performed on the spine (48.5% of all surgeries), followed by long bones with 247 (35%) surgeries, pelvic bones with 81 (11%) interventions, and the chest wall with 40 (5.5%) surgeries.
Results. The most unfavorable prognostic factors in patients with metastatic bone lesions are the histological type of the primary tumor of the rapid growth group (risk ratio [RR]=5.11), visceral metastases (RR=3.1), Charlson Comorbidity Index over 10 (RR=3.07) and presence of critical laboratory abnormalities (RR=2.91), as they have the highest rates of impact on survival (over 2.9).
Conclusion. The developed 14-point mathematical score of life expectancy prognosis, which includes five oncological and four clinical factors, defines with an accuracy of 91% the risk groups of good (estimated life expectancy over one year), moderate (6 to 12 months), and poor (less than six months) prognosis in patients with metastatic bone lesions.
Results of surgical treatment of patients with malignant peripheral nerve sheath tumors: a retrospective and prospective study
Authors: Abdulzhaliev Adil T. , Sushentsov Evgeny A. , Boulytcheva Irena V. , Senderovich Anastasia I. , Nikulin Maxim P. , Sofronov Denis I. , Bugaev Vladislav E.
Published: February 2023

Background. Peripheral nerve sheath malignancies (PNSM) are a rare and aggressive group of sarcomas that can occur sporadically, after radiation therapy, or related to neurofibromatosis type 1. Loss of function of NF1, TP53, and CDKN2A genes is thought to contribute to the progression of benign neurofibroma to PNSM and is a poor prognostic sign. The optimal management of patients with this disease is currently unresolved, and specific prognostic factors have not been established.
Aim. To analyze the results of surgical treatment in patients with PNSM and establish prognostic factors of overall and recurrence-free survival rate.
Materials and methods. The retrospective and prospective studies enrolled adult patients with histologically confirmed PNSM treated between 1998 and 2021 at the N.N. Blokhin National Medical Research Center for Oncology. Surgical intervention was performed on 61 patients, 38 (62%) females and 23 (38%) males. The most common PNSM localization was paravertebral (22 [36%] patients), followed by retroperitoneal (14 [23%] patients), and upper and lower extremities (13 [21%] and 12 [20%] patients, respectively).
Results. For PNSM patients with a history of surgery, the median overall survival (OS) was 46 months (95% confidence interval 26.165.9). The 3-year and 5-year OS was 46% and 31%, respectively. The median recurrence-free survival (RFS) was 27 months (8.745.3), and 3-year and 5-year RFS was 26% and 13%, respectively. Median OS for grade 1 malignancies was not achieved, while grade 2 and grade 3 malignancy was 53 and 33 months, respectively (p=0.033). The median RFS for grade 1, 2, and 3 tumors was 119, 43, and 15 months, respectively (p=0.078). Patients who underwent radical (R0) surgery had higher RFS (p=0.006) and OS (p0.0001). After radical (R0) surgery, the median OS was not achieved; after nonradical (R1/R2) surgery, the median was 34 months. The median RFS was 124 months after R0-resection and 48 months after R1/R2.
Conclusion. The most significant prognostic factors in PNSM patients are the radicality of the surgery performed and the malignancy grade. In our study, tumor size and localization did not affect the long-term treatment results.
Remote multimodal prehabilitation in the presence of cachexia and resectable gastric cancer: a clinical case
Authors: Lyadov Vladimir K. , Boldyreva Tatyana S. , Achkasov Evgeny E. , Gorshkov Alexander Yu. , Chashchin Mikhail G. , Protsenko Elena V. , Starodubova Valentina V. , Galkin Vsevolod N.
Published: February 2023

Background. The high frequency of cachexia and sarcopenia (skeletal muscle depletion) in patients with cancer led to the development of prehabilitation concept. Multimodal prehabilitation includes physical training, nutritional and psychological support before anticancer treatment.
Aim. To present the results of treatment of a patient with cachexia who underwent a multimodal prehabilitation program before surgery for gastric cancer.
Materials and methods. A 74-year-old woman with early stage cancer of the gastric antrum had lost 28% of total body weight in the previous 6 months because of a dysphoric disorder. The patient underwent a multimodal prehabilitation for 2 weeks prior to surgery, which included nutritional (600 ml siping per day) and psychological support as well as a supervised remote physical exercise program based on nordic walking.
Results. The patient increased functional walking capacity from low to medium, grip strength and gait speed. The postoperative period went uneventfully and the patient was discharged home 8 days after surgery.
Conclusion. Multimodal remote prehabilitation is a potentially beneficial option in cachectic patients with gastric cancer who need surgery.
Place of durvalumab in the treatment of biliary tract cancer: A review
Authors: Breder Valeriy V. , Ledin Evgenii V. , Chubenko Viacheslav A. , Orlova Rashida V. , Petkau Vladislav V. , Pokataev Ilya A.
Published: February 2023

Biliary tract cancer (BTC) is a group of rare and aggressive types of malignancies that arise from the epithelium of the intra- and extrahepatic bile ducts (cholangiocarcinoma) and gallbladder. The prognosis of unresectable BTC is poor, and less than 5% of patients are alive at 5 years after diagnosis. Radical surgical resection remains the only potentially curative treatment for early stage BTC, and antitumor chemotherapy extends survival rates in patients with unresectable or metastatic BTC. With the emerging of monoclonal antibodies targeting immune checkpoints, the possibility of such therapy in first- and subsequent-line treatment of advanced BTC has been actively studied. The positive high-level results from the TOPAZ-1 Phase III trial showed durvalumab, in combination with standard-of-care chemotherapy (gemcitabine plus cisplatin), statistically improved overall survival versus chemotherapy alone and showed improvements versus chemotherapy alone in prespecified secondary endpoints including progression-free survival and objective response rate. Durvalumab plus chemotherapy was well tolerated, had a similar safety profile versus the comparator arm and did not increase the discontinuation rate due to adverse events compared to chemotherapy alone. The U.S. Food and Drug Administration approved the combination of durvalumab and chemotherapy (gemcitabine plus cisplatin) as the first immunotherapy regimen for patients with locally advanced or metastatic BTC. In July 2022, durvalumab plus chemotherapy (gemcitabine plus cisplatin) was added to the NCCN Clinical Practice Guidelines in Oncology (NCCN Guidelines) as a preferred regimen category 1 in first-line therapy for Unresectable or metastatic BTC based on the data from TOPAZ-1. In addition, the durvalumab plus gemcitabine and cisplatin was recently added to the practical recommendations of the Russian Society of Clinical Oncology (RUSSCO) for the treatment of hepatobiliary cancers as an alternative to standard first-line treatment of BTC.
Anemia and iron deficiency in cancer patients: the role of intravenous iron supplements (a literature review)
Authors: Sakaeva Dina D.
Published: February 2023

Anemia in patients with malignancies is a common disorder that has a markedly negative impact on quality of life and overall prognosis. The pathogenesis of anemia is complex and multifactorial, depending on the type and stage of malignancy, nutritional status, renal function, age and gender, cytostatic drug, dose, and chemotherapeutic regimen, with iron deficiency often being the main and potentially treatable factor for anemia. In cancer patients, it can be caused by various concomitant mechanisms, including bleeding (e.g., in malignant gastrointestinal tumors or after surgery), malnutrition, medication, and hepcidin-induced iron sequestration in macrophages, with subsequent iron-deficient erythropoiesis. The variety of clinical manifestations of anemia makes it challenging to establish universal criteria to develop optimal treatments. Current therapy for anemia in malignant tumors includes replacement therapy with an iron supplement, erythropoiesis-stimulating agents (erythropoietins), and blood transfusions. However, blood transfusions should be minimized due to the high risks and costs. Therapy with an iron supplement is an effective approach to correcting the iron deficiency. It can increase the efficacy of erythropoiesis-stimulating drugs and reduce the need for blood transfusions. Published guidelines suggest the wide use of intravenous iron supplements. This article discusses possible approaches to treating iron deficiency in cancer patients in various clinical settings. We build on current guidelines and emphasize the need for further research in this area.
Efficacy of immunotherapy (Prolgolimab) and targeted therapy (Trametinib and Dabrafenib, Cobimetinib and Vemurafenib) in adult patients with metastatic or unresectable skin melanoma: matching-adjusted indirect comparison
Authors: Sapozhnikov Kirill V. , Sokolova Valeriia D. , Sableva Natalia A. , Tolkacheva Daria G.
Published: February 2023

Aim. To assess the comparative clinical efficacy of Prolgolimab monotherapy versus combination therapy with BRAF/MEK inhibitors (Dabrafenib and Trametinib, Vemurafenib and Cobimetinb) in adult patients with metastatic or unresectable skin melanoma implementing a matching-adjusted indirect comparison (MAIC).
Materials and methods. We conducted a systematic search for randomized clinical trials of Prolgolimab, combinations of Dabrafenib and Trametinib, Cobimetinib and Vemurafenib. Unanchored MAIC was applied due to the absence of common comparator between trials. We determined effect modifiers based on an expert survey. The population from Prolgolimab studies was weighted using defined effect modifiers, followed by the approximation of survival curves.
Results. Systematic literature search revealed 4 RCTs that met the inclusion criteria: MIRACULUM, coBRIM, combi-v and combi-d. To increase the power of prolgolimab comparison, data from the observational study FORA were included in evidence synthesis and combined with data from MIRACULUM. We selected M staging and the proportion of patients with elevated LDH levels as effect modifiers. No significant differences (all p0.05) were established between Prolgolimab and combination therapy with BRAF/MEK inhibitors for both OS after 1 year and PFS outcomes after 2 years from initiation.
Discussion. Despite the inclusion of observational data and the limitations of adjusted indirect comparison method, the results of this analyses are consistent with both other comparisons of anti-PD1 inhibitors with BRAF/MEK inhibitors, and with real world data. It is necessary to recompare targeted therapy and immunotherapy after five-year follow-up period due to peculiarities of time of onset of their effect with the presence of a primary failure with a gradual exit to a long plateau on anti-PD1 inhibitors therapy.
Conclusion. In these unanchored MAICs, Prolgolimab monotherapy showed comparable efficacy with combinations of BRAF/MEK inhibitors (Dabrafenib + Trametinib, Vemurafenib + Cobimetinib) in first line therapy of patients with metastatic or unresectable melanoma. This analysis may be relevant for clinical decision-making about the choice of the first line therapy for patients with BRAF mutation.
Real-world efficacy of the first line therapy with prolgolimab in patients with metastatic melanoma: interim results of the FORA (FOrteca Real practice Assessment) observational study
Authors: Orlova Kristina V. , Fedyanin Mikhail Yu. , Simanenkov Konstantin E. , Dergunov Aleksandr S. , Goldshmidt Petr R.
Published: February 2023

Background. Novel agents immune checkpoint inhibitors fundamentally changed the prognosis for life in patients with metastatic and/or inoperable melanoma. The development, studies, and approval of a new original PD1 inhibitor in Russia in 2020 prompted the professional community to conduct a prospective observational study in the Russian Federation to assess the real-world efficacy and safety of prolgolimab, as real-world patients differ from the refined population in clinical trials.
Aim. To evaluate the real-world efficacy and safety of prolgolimab in patients with metastatic and/or inoperable melanoma.
Materials and methods. From October 2020 to October 2022, the study enrolled 700 patients with metastatic and/or inoperable melanoma receiving prolgolimab in real clinical settings in oncological institutions of various levels in the Russian Federation. The main inclusion criteria were: pathology-confirmed diagnosis of melanoma, metastatic and/or inoperable type, use of prolgolimab outside of clinical trials, and signed informed consent by the patient. Objective response rate (ORR) was considered the main criterion for evaluating the efficacy of therapy, and the safety criterion was the incidence of grade 34 adverse events. Statistical analysis was performed using the SPSS 20.0 software package.
Results. The ORR for patients with skin melanoma treated with prolgolimab in the first line therapy (n= 207/337) was 48.3% (n=100), the disease stabilization was reported in 30.4% (n=63), and progression in 21.3% (n=44) of patients. There were no significant differences in response to therapy between patients with/without BRAF mutation, although ORR was higher in patients with BRAF mutation: the ORR for patients with BRAF mutation was 57.9% (n=33), and for BRAF non-mutated patients, 44.4% (n=52; p=0.222). At a median follow-up of 5 months, the median PFS was 10 months (95% confidence interval 7.3512.64). The incidence of grade 34 treatment-related adverse events according to CTCAE 5.0 was 2% (n=12), and 12% (n=82) for grade 12 adverse events.
Conclusion. The results confirm the high efficacy and satisfactory tolerability of prolgolimab in patients with metastatic and/or inoperable melanoma in real-world settings. There were no significant differences in ORR between patients with or without BRAF mutation.