bluuebunny/crossref_metadata_2025 huggingface dataset:
La evolución del vocablo chino xiaoshuo 小说
Authors: Yin Qianyun
Published: April 2023

Se ha observado un proceso de transformación de las acepciones del término chino xiaoshuo 小说, que en español se ha traducido como “novela”, en la historia china, desde el periodo pre-Qin hasta la víspera de la modernidad. Un breve repaso de los testimonios aparecidos en muchos textos históricos y literarios antiguos revela no sólo los diferentes sentidos del vocablo y traza su trayectoria, sino también el origen y la configuración de la novela como género literario y las fases iniciales de su evolución. En definitiva, las principales acepciones remiten a una connotación de inferioridad y vulgaridad en la novela china en épocas antiguas y premodernas y a su origen relacionado con los recursos orales.
The current state of knowledge on small cell and non-small cell lung cancer and the position of durvalumab immunotherapy in lung cancer treatment. A review.
Authors: Poboży Kamil , Domańska Julia , Domański Paweł
Published: April 2023

Lung cancer is the second most frequently diagnosed cancer and the leading cause of cancer-related deaths in the world. These statistics make lung cancer one of the most important targets for modern medicine.

The identification of multiple risk factors, including tobacco smoking, has been fundamental in understanding the disease. Late-stage detection is a significant contributor to the high mortality rate of lung cancer. Nonetheless, the role of screening is still debatable. The selection of therapy is primarily based on distinguishing between small-cell and non-small cell lung cancer. Despite the major differences in treatment, in both types in specific situations the treatment involves durvalumab – a monoclonal antibody targeting the programmed cell death ligand 1 molecule, which is often present on tumor cells and protects them against the patient’s immune system. The efficacy of durvalumab has been demonstrated in two randomized, multicenter clinical trials.

The aim of this study is to summarize the current state of knowledge about lung cancer and durvalumab. Despite the current 5-year survival rate of 19% in lung cancer, the development of immunotherapeutics such as durvalumab may be the key to improving the unfavorable prognosis of lung cancer in the future.
Supply chain network model of cost accounting based on improved particle swarm optimisation algorithm
Authors: Guo Jian
Published: April 2023

This paper examines the current supply chain network model (SCNM) in order to effectively apply cost accounting information to strengthen supply chain management and solve the problem of low overall efficiency of the model. This paper constructs the SCNM of cost accounting, analyses the characteristics of the model and designs the variables of the model. In order to optimise enterprise cost accounting, the corresponding mathematical model is constructed, and the preconditions and constraints for solving the model are set up. In addition, particle swarm optimisation (PSO) algorithm is used to solve the model, and the moving speed of particle swarm is updated by dynamic relaxation factor. Finally, the validity of the model and the accounting cost are simulated. The results show that the model can effectively solve the optimisation problem of SCN in accounting cost.
Dashboards: From Performance Art to Decision Support
Authors: Reibstein David , Hoyne Neil , Pauwels Koen
Published: April 2023

Interview with Neil Hoyne, Chief Measurement Strategist at Google

Dashboards are a common tool for managers to monitor a company’s performance, and since the COVID-19 pandemic they have gained popularity among even broader audiences. But what is the real use of these dashboards? Is it just performance art or is it a tool that provides managers with the information they need? It may be slightly astonishing that Google employee Neil Hoyne is no fan of dashboards, but he believes they can be toxic when taken out of context. In this interview, he explains his skepticism of monitoring the same KPIs quarter after quarter and suggests different ways to make dashboards more strategically useful to companies. In his view, dashboards should inspire questions and curiosity, reflect market context and align toward specific business initiatives. He also suggests a more professional use of data and favors the scientific inquiry of the relationship between marketing measures and business outcomes.
Disclosed statement digitalization: Challenges and solutions
Authors: MALINOVSKAYA Natal'ya V.
Published: April 2023

Subject. This article discusses the areas of concern associated with the digitalization of economic entities' accounting statements to be published.
Objectives. Based on the study of Russian and foreign practices, the article aims to identify opportunities, problems and risks that arise for compilers, auditors, analysts, software developers, and regulatory authorities when submitting accounts to be published in electronic format based on XBRL, and ways to solve those numerous problems. The article also aims to identify new challenges that may arise as a result of the transition to statutory sustainability reporting, and its digital presentation.
Methods. For the study, I used analysis, synthesis, comparison, generalization, and abstraction.
Results. The article defines the major opportunities, significant problems and risks associated with the transition to the submission of economic entities' accounting and financial statements in electronic format. The article finds that the lack of a generally recognized taxonomy of reporting in the field of sustainable development is a new challenge to the digitalization of accounting reporting to be disclosed.
Conclusions and Relevance. The transition to corporate reporting e?filing demands the organization's top management to give due consideration of the issue, and IT specialists, accountants, auditors, and specialists of other functional units involved in the preparation of corporate reporting to coordinate cross-functionally. The results of the study can be taken into account when implementing accounting reporting e-filing.
Contents and structure of feasibility baseline data on the forecast price per product unit for the State Defense Order: Rationale through a risk-oriented approach
Authors: VIKULOV Sergei F. , ZUBOVA Lyudmila V.
Published: April 2023

Subject. This article deals with the issues of development of the military-industrial complex of the Russian Federation.
Objectives. The article aims to develop methods for optimizing the costs of implementing various projects in the military sphere.
Methods. For the study, we used a structural analysis.
Results. The article finds that the risks associated with the internal and external environment have a significant impact on the amount of material costs for the development of products in the military sphere.
Conclusions. The development of a list of technical and economic indicators taken into account when monitoring the costs of creating military equipment in risky and risk-free conditions is absolutely necessary.
The millennium sustainable development goals and the paradigm applicability for the tourism industry prospects in Kazakhstan and Russia
Authors: NURASHEVA Kulyanda K. , FILIN Sergei A. , AGELEUOVA Aigul' T.
Published: April 2023

Subject. This article discusses the importance of tourism in ensuring economic growth in Kazakhstan.
Objectives. The article aims to analyze the tourism potential of the Republic of Kazakhstan.
Methods. For the study, we used general scientific research methods.
Results. The article is quite positive stating that the formation of tourism clusters in Kazakhstan and the opening of hotels that meet international standards will help augment the foreign exchange inflow into the country.
Conclusions. Kazakhstan's advantageous geographical position contributes to the development of various types of tourism in the Republic.
Prediction of Service Level Agreement Time of Delivery of Goods and Documents at PT Pos Indonesia Using the Random Forest Method
Authors: Ansori Muhammad Isa , Kusumawati Ririen , Hariyadi M. Amin
Published: April 2023

This study aimed to predict the service level agreement travel time for goods and document shipments at PT Pos Indonesia (Persero) from the island of Java to the islands of Kalimantan, Sulawesi, Maluku and Papua. This is very important because of the high competition between the logistics industry which is getting faster and faster. The random forest method was chosen because this method is easy to use and flexible for various kinds of data. The prediction results with Random Forest in this study have a good level of accuracy, namely 83.86% of the average 4 trials. This shows that the Random Forest method is the right choice for managing the existing data model at PT Pos Indonesia.
MANAJEMEN KOMUNIKASI KESATUAN MAHASISWA HINDU DHARMA INDONESIA DALAM PELAKSANAAN PROGRAM KERJA DI ERA PANDEMI COVID-19
Authors: Putu Asrinidevy  , I Nyoman Yoga Segara  , I Wayan Wastawa
Published: April 2023

Pandemi COVID-19 yang terjadi di Indonesia secara otomatis menyebabkan bentuk komunikasi sosial maupun politik mengalami perubahan. Awal terjadinya perubahan cukup mengganggu efektifitas komunikasi antar individu, kelompok hingga lembaga dan organisasi. Kondisi pandemi COVID-19 menambah catatan dan usaha yang dilakukan dalam menghadapi permasalah yang cenderung baru dalam dunia organisasi. Perubahan pola interaksi sosial yang cenderung lebih terbatas memberikan tantangan baru dalam upaya penyesuaian kinerja organisasi KMHDI. Dalam proses berorganisasi yang cenderung dikhawatirkan akan lesu bahkan mengalami kemunduran di masa pandemi COVID-19, justru menunjukan hasil yang diluar dugaan. Masalah yang dianalisis dalam penelitian ini pola manajemen komunikasi Kesatuan Mahasiswa Hindu Dharma Indonesia dalam pelaksanaan program kerja di masa pandemi COVID-19.

Teori yang digunakan sebagai dasar analisis penelitian, yakni Teori Manajemen untuk dengan pendeketan Teori POAC dan Teori Analisis SWOT untuk permasalahan pertama dan kedua, serta Teori Efek Komunikasi untuk permasalahan ketiga. Penelitian ini merupakan penlitian kualitatif dengan pendekatan observasi partisipan dan observasi sistematik. Adapun teknik pengumpulan data menggunakan metode observasi dan wawancara terhadap 5 informan utama yang telah ditentukan serta didukung dengan pengumpulan dokumen.

Berdasarkan hasil penelitian, KMHDI menerapkan sistem POAC sebagai pola manajemen komunikasi. Terdapat faktor-faktor yang menjadi pendukung yaitu kekuatan yang dimiliki secara internal KMHDI dan Peluang yang dari eksternal. Sedangkan faktor penghambat dalam manajemen komunikasi dalam pelaksanaan program kerja di masa pandemi COVID-19 yaitu datang dari kelemahan internal dan ancaman atau tantangan dari eksternal. Kemudian manajemen komunikasi yang dilakukan KMHDI dalam pelaksanaan program kerja memberikan implikasi secara internal dan eksternal dalam berbagai aspek, baik kognitif, afektif, maupun behavioral.
KOMUNIKASI PERSUASIF PENYULUH AGAMA HINDU KANTOR KEMENTERIAN AGAMA KABUPATEN BADUNG DALAM MEMANTAPKAN SRADHA DAN BHAKTI UMAT HINDU
Authors: Ida Bagus Canirartha Satwika  , I Dewa Ayu Hendrawathy Putri  , Dewa Ketut Wisnawa
Published: April 2023

ABSTRACT

The role of the Hindu Religious Counselor is very important to help the community understand and strengthen the Sradha and Bhakti teachings of Hinduism. The guidance carried out by Hindu Religious Counselors must be able to invite and make Hindus understand Sradha and Bhakti as religious people, because in this case there are many problems for Hindus who do not understand their own customs and culture. Based on the background, three problem formulations were obtained, namely: 1) How is the Persuasive Communication Process for Hindu Religious Counselors in Badung Regency in Consolidating Sradha and Bhakti for Hindus?; 2) What is the Public Perception of the Persuasive Communication of Hindu Religious Counselors in Badung Regency in Consolidating Sradha and Bhakti of Hindus?; and 3) What are the implications of persuasive communication for Hindu religious instructors in Badung Regency in Consolidating Sradha and Bhakti of Hindus?.

The theory used in this research is persuasive communication theory, constructive perception theory, and mass communication effect theory. This study uses a qualitative approach. This research was conducted at the Office of the Ministry of Religion of Badung Regency. The type of data collection is qualitative from primary and secondary data sources. The data collection techniques used are observation, interviews, documentation, literature study, and browsing online materials.

The findings of the research are: 1) Based on the process of fostering Hindus in Badung Regency from the Persuasive Communication Aspect carried out by the Hindu Religious Counselor at the Office of the Ministry of Religion of Badung Regency, it can be divided into several stages as follows: planning, organizing, actuating, and controlling. 2) Public Perception of Hindu Religion Extension Office of the Ministry of Religion of Badung Regency in Consolidating Sradha and Bhakti, to be before and after the Application of Persuasive Communication. 3) Based on the implications are divided into 3 effects, namely: 1) cognitive effects include knowledge, affective effects include attitudes and behavioral effects include actions or behavior
Bahasa Kawi: Implementasinya Sebagai Tema Kegiatan Organisasi Kemahasiswaan di Lingkungan Universitas Hindu Negeri I Gusti Bagus Sugriwa Denpasar
Authors: Adnyana Ida Bagus Putu
Published: April 2023

Dewasa ini bermunculan generasi-generasi yang berupaya untuk mengembalikan eksistensi bahasa Kawi melalui berbagai kegiatan yang postif dan berimplikasi bersar bagi perkembangan bahasa Kawi. Salah satunya adalah yang dilakukan oleh organiasasi kemahasiswaan di lingkungan Universitas Hindu Negeri I Gusti Bagus Sugriwa Denpasar (UHN IGBS Denpasar). Mahasiswa yang tergabung dalam organisasi kemahasiswaan tersebut memberikan nuansa baru terhadap implementasi penggunaan bahasa Kawi yang dituangkan dalam bentuk pemnberian tema kegiatan-kegiatan kemahasiswaan. Dalam penelitian ini, peneliti berupaya untuk menganalisis apa yang menjadi motivasi mahasiswa dalam menggunakan bahasa Kawi sebagai tema kegiatan. Kemudian peneliti juga ingin menganalisis alasan mahasiswa lebih memilih bahasa Kawi dibandingkan dengan bahasa lainnya dalam menentuka tema kegiatan. Serta yang terakhir, peneliti hendak menganalisis sumber susastra apa dan mana saja yang digunakan sebagai rujukan atau referensi dalam pembentukkan tema kegiatan. Seluruh rumusan masalah tersebut akan peneliti kaji menggunakan teori linguistic landscapes dengan metode penelitian yang bersifat kualitaitif. Seluruh hasil dalam penelitian ini akan peneliti uraikan dalam bentuk deskriptif interpretatif. Dengan maksud agar seluruh temuan dalam penelitian ini bukan hanya mendeskripsikan tapi mampu untuk merepresentasikan maksud dan makna data yang didapatkan. Selain itu seluruh temuan data dalam penelitian ini lebih condong pada pengkajian literatur (library research) kemudian mengkolaborasikannya dengan data yang didapatkan berdasarkan hasil wawancara melalui tekhnik purposive sampling. Temuan dalam penelitian ini memberikan gambaran yang jelas bahwa bahasa Kawi adalah bahasa Jawa Kuno dan sanskerta yang mendapatkan afiksasi. Bahasa ini digunakan oleh para pengawi (penyair/pujangga) dalam menulis karya-karya sastranya. Peradaban bahasa ini pertamakali dibuktikan dengan penemuan prasasti Sukabumi dan naskah Candrakarana. Namun bahasa ini akhirnya menjadi bahasa mati (bahasa dokumenter) setelah runtuhnya kerajaan Majapahit pada abad XV. Uapaya untuk mengembalikan eksistensi bahasa Kawi terus dilakukan oleh mahasiswa yang tegabung dalam organisasi kemahasiswaan utamanya yang terjadi di Universitas Hindu Negeri I Gusti Bagus Sugriwa Denpasar. Upaya tersebut diimplementasikan dalam bentuk penggunaan bahasa Kawi sebagai tema kegiatan.
Meningkatkan Mutu Nilai Kemanusiaan Dan Aktualisasi Sad Kertih Pada Drama Gong Cupak Dadi Ratu
Authors: Yulianti Ni Made
Published: April 2023

Penelitian ini mengkaji drama gong Cupak dadi Ratu  Karya Dr. Drs. I Wayan Sugita, M.Si dari Drama Gong; segi aspek edukatif, sad kerthi, keberhasilan pembangunan di Bali . Topik tersebut dipilih dengan tujuan agar dapat memahami Teks;  dan mendalami isi dari drama gong Cupak dadi Ratu  yang sarat akan percintaan dan Aspek Sosial. Masalah penelitian ini yaitu menyangkut aspek sosial yang terkandung  dalam drama gong Cupak dadi Ratu . Landasan teori yang digunakan untuk  memecahkan masalah tersebut adalah sosiologi sastra. Penelitian ini kemudian dibagi menjadi tiga tahap, yaitu: tahap pengumpulan data dengan menggunakan metode observasi dan wawancara serta teknik pencatatan dan  pengamatan secara virtual , (2) tahap pengolahan data dengan melakukan penerjemahan dan  analisis, dan (3) tahap penyajian hasil analisis data dengan menggunakan  metode informal. Hasil yang diperoleh dari penelitian ini terungkapnya aspek aspek sosial yang meliputi: aspek edukatif, aspek sad kerthi, aspek pendidikan, aspek kesenian, aspek percintaan, dan aspek keberhasilan pembangunan di Bali
Kajian Ekologi Budaya Dalam Tradisi Nyabung Di Desa Adat Subagan, Kabupaten Karangasem
Authors: Putra I Wayan Mardana
Published: April 2023

Subagan adalah Tradisi Nyabung yang merupakan rangkaian Aci Purnama Sasih Kaulu.  Tradisi Nyabung menjadi salah satu jenis tradisi yang berkaitan dengan pelestarian alam, karena didalamnya diselipkan nilai-nilai serta harapan-harapan masyarakat, khususnya masyarakat Hindu Bali memohon kelestarian terhadap alam dan juga keharmonisan dalam kehidupan serta implementasi konsep Tri Hita Karana. Oleh karena itu, berdasarkan latar belakang tersebut, masalah yang menjadi fokus penelitian ini adalah analisis ekologi budaya dalam tradisi Nyabung di Desa Adat Subagan Kabupaten Karangasem. Dengan demikian, tujuan penelitian ini adalah mendeskripsikan aspek ekologi budaya yang terdapat dalam tradisi nyabung di Desa Adat Subagan, Kabupaten Karangasem.

Teori yang digunakan adalah teori fungsional struktural. Hasil penelitian ini yaitu terdapat beberapa aspek ekologi budaya dalam pelaksanaan tradisi nyabung,  yaitu adanya hubungan tradisi nyabung dengan konsep Tri Hita Karana dan adanya hubungan tradisi nyabung dengan pelestarian alam. Secara sekala pelestarian lingkungan yang terdapat dalam tradisi ini adalah kontrol populasi ayam dan teknik pemeliharaan ayam agar tidak merusak lingkungan sekitar, sedangkan secara niskala pelestarian lingkungan dilakukan dengan cara berdoa kepada Tuhan melalui upacara yang dilaksanakan.
POTRET PENDIDIKAN TOLERANSI DALAM MEME DI MEDIA SOSIAL SEBAGAI BAHAN LITERASI AGAMA
Authors: Ni nyoman ayu suciartini  , Ni Luh PT Putriyani Dewi  , Kadek Jaya Wiguna
Published: April 2023

This Currently, memes are being used as a means to voice social criticism, especially on issues that are being discussed by netizens on social media. This includes memes used as an interpretation of the meaning of religious tolerance in Indonesia. The formulation of the problem in this study is how is the portrait of religious tolerance education in memes on social media? The method used in this study is a qualitative research method with the use of semiotic studies. The elements of semiotics studied in this study are signs (images, shapes, shapes and colors), objects (meanings) and interpreters (attitudes and thought patterns of meme creators. The results of this study conclude that of the 5 memes studied, religious tolerance is in the form of creation). memes on social media are represented by the selection of characters with their respective characteristics, with different clothes as symbols or certain religious identities, differences in religious holidays that fall on the same day, different calls or greetings, are signs made by creators to give The meaning of religious tolerance education is in his meme. This viral meme which contains values of tolerance education is also effectively used as a medium or material in religious literacy.

Keywords: meme, education, tolerance, literacy, religion
Analisis Pencapaian Audit Mutu Internal STIKes Mitra Keluarga Rentang 2020-2021
Authors: Pradana Anung Ahadi , Putri Intan Kurnia , Pinem Lina Herida , Hartati Susi , Prasetya Guntari , Sari Elfira Maya , Chaidar Muhammad
Published: April 2023

Sistem Penjaminan Mutu Internal merupakan salah satu langkah yang dapat dilakukan oleh perguruan tinggi dalam menjaga kualitas pelayanan dan mutu lulusan yang dihasilkan sebagai tanggung jawab tridharma kepada stakeholder. Tujuan penulisan ini adalah sebagai salah satu upaya dari STIKes Mitra Keluarga dalam menjaga Good University Governance. Jenis penelitian yang dilakukan adalah analisis kuantitatif dari data hasil pelaksanaan Audit Mutu Internal (AMI) yang dilakukan oleh LPMI STIKes Mitra Keluarga di tahun 2019/20 dan 2020/21. Persentase kesesuaian dari standar pendidikan pada 5 prodi yang ada di STIKes Mitra Keluarga menunjukkan adanya beberapa perubahan dibandingkan dengan tahun sebelumnya. Lebih lanjut, hasil analisis menggunakan SPSS terhadap kesesuaian standar pendidikan, penelitian, pengabdian kepada masyarakat, dan internal driven menunjukkan p value > 0.005 yang menunjukkan bahwa tidak ada perubahan signifikan berdasarkan hasil AMI 2020/2021 dengan hasil AMI 2019/2020. Terjadinya penurunan persentase kesesuaian pada tahun 2020/2021 disebabkan karena meskipun jumlah butir pertanyaan mengalami pengurangan dari tahun sebelumnya, namun isi dari tiap butir pertanyaan mengalami peningkatan kualitas isi. Hasil yang kurang maksimal dan signifikan pada tahun 2020/2021 menjadi salah satu alasan STIKes Mitra Keluarga melakukan beberapa perubahan seperti penambahan jumlah standar internal driven serta berbagai butir pertanyaan dalam setiap standar sebagai salah satu ikhtiar dalam menjaga mutu tridharma STIKes Mitra Keluarga.
Effect of media and gelling agents on shoot organogenesis of Liriope platyphylla
Authors: Kim Young Chang , Park Woo Tae , Sathasivam Ramaraj , Kim Haeng-Hoon , Kim Jae Kwang , Park Sang Un
Published: April 2023

Liriope platyphylla can be multiplied either by planting seeds or dividing its tuberous roots. In this study, a method for L. platyphylla plant shoot organogenesis from meristem explants was developed employing medium and gelling agents. For the selection of optimal medium conditions for shoot organogenesis, the effects of full- and half-strength B5, SH, and MS media were examined. Different concentrations of the gelling agents such as phytagar (6, 7, 8, and 9 g L-1) and gellan gum (2, 3, 4, and 5 g L-1) were examined for efficient shoot formation. The results revealed the superiority of half-strength MS basal medium in shoot organogenesis and growth of Liriope platyphylla. But the half-strength B5 media performed poorly. Compared to plant agar, gellan gum performed well in terms of shoot regeneration and shoot length. When gellan gum was used at 3 g L-1 the maximum number of shoots explant-1 (5.8) and longest shoot (45.8 mm) was observed but the lowest number of shoots explant-1 (3.2) and shortest shoot (21.4 mm) was registered with 5 g L-1. It is proposed from our study that half-strength MS media and gellan gun gelling agent at 3 g/l could be applied in shoot organogenesis and growth of L. platyphylla.
EFEITOS NEUROLÓGICOS DA SUPEREXPOSIÇÃO À INTERNET: UMA INTRODUÇÃO AO CENÁRIO
Authors: Braga Chaves Érica Cristina
Published: April 2023

A superexposição à Internet proliferou, levando ao surgimento do chamado “vício em Internet”. O tema dos efeitos no cérebro causados pela superexposição à Internet é significativo por ser um assunto considerado de utilidade pública. Neste sentido, este artigo se propõe a apresentar as principais descobertas da neurociência sobre o vício em internet e as integra em uma estrutura teórica concisa. Trata-se de um ensaio teórico, de abordagem bibliográfica de caráter narrativo. E Embora esse trabalho não seja uma ampla revisão da literatura, traz dados importantes sobre algumas das pesquisas relacionadas às influências neurológicas da exposição excessiva à Internet, articuladas e organizadas em categorias relacionadas. O vício em internet é um desafio físico, social, emocional e psicológico significativo. A maior parte das pesquisas sobre vícios parecem concentra-se em fatores pessoais, sociais, físicos, emocionais ou mentais relacionados ao tópico. No entanto, parece haver poucos estudos voltados para o desenvolvimento cognitivo e sua relação com o uso da Internet, se abrindo no horizonte uma extensa agenda.
Cuidados paliativos em pacientes neurológicos: uma revisão da literatura
Authors: Sousa Érica Maria Meira , Tavares Maria Clara Costa , Silva Maria Clara Sousa Moreira da , Barreto Sthefany Lemos da Silva , Marques Matheus Santos
Published: April 2023

Objetivo: Compreender os cuidados neuropaliativos, suas individualidades e o processo do cuidado. Revisão bibliográfica: Os cuidados paliativos são indicados em enfermidades avançadas, progressivas e incuráveis, mas pode ser por qualquer falta de possibilidade razoável de resposta a um tratamento específico, como em certas condições neurológicas abruptas. Assim, as doenças neurológicas progressivas degenerativas tendem a sugerir que a vida chegará ao fim, por isso, o indivíduo tende ao isolamento social e espacial, juntamente com depressão e solidão. A partir disso a equipe deve redirecionar seus esforços para o fornecimento de qualidade de vida para essas pessoas. Ademais, nesse momento delicado, a atenção com a família é essencial, reforçando a resiliência e evitando estressores no ambiente familiar. Para amenizar, é necessário que na equipe de cuidados paliativos tenha suporte psicológico e incentivo à busca espiritual como fonte de bem-estar. Se for bem abordado e com um diálogo aberto, o processo de terminalidade do paciente é aceito com mais facilidade e conforto para a família. Considerações finais: Os cuidados paliativos devem ser individualizados para cada paciente. Além disso, os profissionais devem estar cada vez mais capacitados, com uma visão holística, visto a necessidade de uma escuta refinada e humanizada.
A Hammett’s analysis of the Substituent Effect in Functionalized Diketopyrrolopyrrole (DPP) Systems: optoelectronic properties and intramolecular charge transfer effects
Authors: Monteiro-de-Castro Gabriel , Borges Jr. Itamar
Published: April 2023

Diketopyrrolopyrrole (DPP) systems have promising applications in different organic electronic devices. In this work, we investigated the effect of 20 distinct substituent groups on the optoelectronic properties of DPP-based derivatives as the donor (D)-material in an organic photovoltaics (OPV) device. For this purpose, we employed Hammett’s theory, which quantifies the electron-donating or -withdrawing properties of a given substituent group. Machine-Learning (ML)-based σ_m, σ_p, σ_m^0, σ_p^0, σ_p^+, σ_p^-, σ_I, and σ_R Hammett’s constants previously determined were used. Mono- (DPP-X1) and di-functionalized (DPP-X2) DPPs, where X is a substituent group, were investigated using density functional theory (DFT), time-dependent DFT (TDDFT), and ab initio methods. Several properties were computed using CAM-B3LYP and the second-order algebraic diagrammatic construction, ADC(2), ab initio wave function method, including the adiabatic ionization potential (IP_A), the electro affinity (EA_A), the HOMO-LUMO gaps (E_g), the maximum absorption wavelengths (λ_max), the first excited state transition 1S0 1S1 energies (∆E) (the optical gap), and exciton binding energies. From the optoelectronic properties and employing typical acceptor systems, the power conversion efficiency (PCE), open-circuit voltage (V_OC), and fill factor (FF) were predicted for a DPP-based OPV device. These photovoltaic properties were also correlated with the ML-based Hammett’s constants. Overall, good correlations between all properties and the different types of σ constants were obtained, except for the σ_I constants, which are related to inductive effects. This scenario suggests that resonance is the main factor controlling electron donation and withdrawal effects. We found that substituent groups with large σ values can produce higher photovoltaic efficiencies. It was also found that electron-withdrawing groups reduced E_g and ∆E considerably compared to the unsubstituted DPP-H. Moreover, for every decrease (increase) in the values of a given optoelectronic property of DPP-X1 systems, a more significant decrease (increase) in the same values was observed for the DPP-X2, thus showing that the addition of second substituent results in a more extensive influence on all electronic properties. For the exciton binding energies, an unsupervised machine learning algorithm identified groups of substituents characterized by average values (centroids) of Hammett’s constants that can drive the search for new DDP-derived materials. Our work presents a promising approach by applying Hammett’s theory on molecular engineering DPP-based molecules and other conjugated molecules for applications on organic optoelectronic devices.
Plane waves versus correlation-consistent basis sets: A comparison of MP2 non-covalent interaction energies in the complete basis set limit
Authors: Villard Justin , Bircher Martin Peter , Rothlisberger Ursula
Published: April 2023

Second-order Møller Plesset perturbation theory (MP2) is the most expedient wavefunction-based method for considering electron correlation in quantum chemical calculations and as such provides a cost-effective framework to assess the effects of basis sets on correlation energies, for which the complete basis set (CBS) limit can commonly only be obtained via extrapolation techniques. Software packages providing MP2 energies are commonly based on atom-centered bases with innate issues related to possible basis set superposition errors (BSSE), especially in the case of weakly-bonded systems. Here, we present non-covalent interaction energies in the CBS limit, free of BSSE, for 20 dimer systems of the S22 dataset obtained via a highly-parallelized MP2 implementation in the plane-wave pseudopotential molecular dynamics package CPMD. The specificities related to plane waves for accurate and efficient calculations of gas-phase energies are discussed, and results compared to the localized (aug-)cc-pV[D,T,Q,5]Z correlation-consistent bases as well as their extrapolated CBS estimates. We find that the BSSE-corrected aug-cc-pV5Z basis can provide MP2 energies highly consistent with the CBS plane wave values with a minimum mean absolute deviation of ~0.05 kcal/mol without the application of any extrapolation scheme. In addition, we tested the performance of 13 different extrapolation schemes and found that the $X^{-3}$ expression applied to the (aug-)cc-pVXZ bases provides the smallest deviations against CBS plane wave values if the extrapolation sequence is composed of points D and T, while $(X + \frac{1}{2})^{-4}$ performs slightly better for TQ and Q5 extrapolations. Also, we propose $A (X-\frac{1}{2})^{-3} + B (X+\frac{1}{2})^{-4}$ as a reliable alternative to extrapolate total energies from the DTQ, TQ5 or DTQ5 data points. In spite of the general good agreement between the values obtained from the two types of basis set, it is noticed that differences between plane waves and (aug-)cc-pVXZ basis sets, extrapolated or not, tend to increase with the number of electrons, thus raising the question whether these discrepancies could indeed limit the attainable accuracy for localized bases in the limit of large systems.
A Combined Spectroscopic and Computational Investigation on the Solvent-to-Chromophore Excited-State Proton Transfer in the 2,2’-Pyridylbenzimidazole-Methanol Complex
Authors: maity surajit , Jarupula Ramesh , khodia saurabh , Md. Shabeeb
Published: April 2023

This article demonstrated experimental proof of excited state ‘solvent-to-chromophore’ proton transfer (ESPT) in the isolated gas phase PBI (2,2'-pyridylbenzimidazole)-CH3OH complex, aided by computational calculation. The binary complexes of PBI with CH3OH/CH3OD were produced in a supersonic jet-cooled molecular beam and the energy barrier of the photo-excited process was determined using resonant two-colour two-photon ionization spectroscopy (R2PI). The ESPT process in the PBI-CH3OH complex was confirmed by the disappearance of the Franck-Condon active vibrational transitions above 0_0^0+390 cm-1. In the PBI-CH3OD complex, the reappearance of the Franck-Condon till 0_0^0+800 cm-1 confirmed the elevation of the ESPT barrier upon isotopic substitution due to the lowering of the zero-point vibrational energy. The ESPT energy barrier in PBI-CH3OH was bracketed as 410±20 cm-1 (4.91±0.23 kJ mol-1) by comparing the spectra of PBI-CH3OH and PBI-CH3OD. The solvent-to-chromophore proton transfer was confirmed based on the significantly decreased quantum tunnelling of the solvent proton in the PBI-CH3OD complex. The computational investigation resulted in an energy barrier of 6.0 kJ mol-1 for the ESPT reaction in the PBI-CH3OH complex, showing excellent agreement with the experimental value. Overall, the excited state reaction progressed through an intersection of ππ* and nπ* states before being deactivated to the ground state via internal conversion. The present investigation reveals a novel reaction pathway on the deactivation mechanism of the photo-excited N-containing biomolecules in the presence of protic-solvents.
Single Quasi-1D Chains of Sb2Se3 Encapsulated Within Carbon Nanotubes
Authors: Milligan Griffin , Cordova Dmitri , Yao Zefan , Tong Baixin , Arguilla Maxx
Published: April 2023

The realization of stable monolayers from 2D van der Waals (vdW) solids has fueled the search for exfoliable crystals that possess even lower dimensionalities. To this end, 1D and quasi-1D (q-1D) vdW crystals comprised of weakly-bound chains with sub-nanometer thicknesses have been discovered and demonstrated to exhibit nascent physics in the bulk. Although established micromechanical and liquid phase exfoliation methods have been applied to access single isolated chains from bulk 1D and q-1D vdW crystals, the existence of interchain vdW interactions with non-equivalent strengths has greatly hindered the ability to achieve uniform single isolated chains. Here, we report that encapsulation of the model q-1D vdW crystal, Sb2Se3, within single-walled carbon nanotubes (CNTs) circumvents the relatively stronger vdW interactions between the chains and allows for the isolation of single chains with structural integrity. Comprehensive high-resolution transmission electron microscopy and selected area electron diffraction studies of the Sb2Se3@CNT heterostructure revealed that the structure of the [Sb4Se6]n chain is preserved, enabling us to systematically probe the size-dependent properties of Sb2Se3 from the bulk down to a single chain. We then show that ensembles of the [Sb4Se6]n chains within CNTs display Raman confinement effects and an emergent band-like absorption onset around 600 nm, suggesting a strong blue shift of the near-infrared band gap of Sb2Se3 into the visible range upon encapsulation. First-principles density functional theory calculations further provided a qualitative insight on the structures and interactions that could manifest in the Sb2Se3@CNT heterostructure. From these calculations, spatial visualization of the electron density difference map of the heterostructure indicated the possibility of electron donation from the host CNT to the guest [Sb4Se6]n chain. Altogether, this model system demonstrates that 1D and q-1D vdW crystals with strongly anisotropic vdW interactions can be precisely studied by encapsulation within carbon nanotubes with suitable diameters, thereby opening opportunities in understanding dimension-dependent properties of a plethora of emergent vdW solids at or approaching the sub-nanometer regime.
High-throughput screening of cationic lipidoids reveals how molecular conformation affects membrane-targeting antimicrobial activity
Authors: Jennings James , Ašćerić Dunja , Semeraro Enrico , Lohner Karl , Malanovic Nermina , Pabst Georg
Published: April 2023

The search for next-generation antibacterial compounds that overcome the development of resistance can be facilitated by identifying how to target the cell membrane of bacteria. Understanding the key molecular features that enable interactions with lipids and lead to membrane disruption is therefore crucial. Here we employ a library of lipid-like compounds (lipidoids) comprising modular structures with tunable hydrophobic and hydrophilic architecture, to shed light on how the chemical functionality and molecular shape of synthetic amphiphilic compounds determine their activity against bacterial membranes. Synthesized from combinations of 8 different polyamines as headgroups and 13 acrylates as tails, 104 different lipidoids are tested for activity against a model Gram-positive bacterial strain (Bacillus subtilis). Results from the high-throughput antimicrobial screening assay show that lipidoids with the most potent antimicrobial properties (down to 2 μM) have intermediate tail hydrophobicity (i.e. logP values between 3 and 4), and lower headgroup charge density (i.e. longer spacer groups between charged amines). However, the most important factor appeared to be the ability of a lipidoid to self-assemble into an inverse hexagonal liquid crystalline phase, as observed by small angle X-ray scattering (SAXS) analysis. The lipidoids active at lowest concentrations, and which induced the most significant membrane damage during propidium iodide (PI) permeabilization assays, were those that aggregated into highly-curved inverse hexagonal liquid crystal phases. These observations suggest that the introduction of strong curvature stress into the membrane is one way to maximize membrane disruption and lipidoid antimicrobial activity. Lipidoids that demonstrated the ability to furnish this phase consisted of either i) branched or linear headgroups with shorter linear tails, or ii) cyclic headgroups with 4 bulky non-linear tails. On the contrary, lipidoids previously observed to adopt disc-like conformations that pack into bicontinuous cubic phases were significantly less effective against B. subtilis. The discovery of these structure-property relationships demonstrates that it is not simply a balance of hydrophobic and hydrophilic moieties that governs membrane-active antibacterial activity, but also their intrinsic curvature and collective behavior.
Molecular dynamics studies of Ho(III) aqua-tris(dibenzoylmethane) complex: Role of water dynamics
Authors: Ohkubo Takahiro , Komiyama Nao , Masu Hyuma , Kishikawa Keiki , Kohri Michinari
Published: April 2023

The seven-coordinate Ho(III) aqua-tris(dibenzoylmethane) complex, referred to as Ho-(DBM)3.H2O, was first reported in the late 1960s. It has a three-fold symmetric structure, with Ho at the center of three {\ligand} ligands and hydrogen bonded to a water molecule. It is considered that the hydrogen bonds between the water molecule and the ligands surrounding Ho play an important role in the formation of its symmetrical structure. In this work, we developed new force-field parameters for classical molecular dynamics (CMD) simulations to theoretically elucidate the structure and dynamics of Ho-(DBM)3.H2O. To develop the force field, structural optimization and molecular dynamics were performed on the basis of ab initio calculations using the plane-wave pseudopotential method. The force-field parameters for CMD were then optimized to reproduce the data obtained from the ab initio calculations. Validation of the developed force field showed good agreement with the experimental crystalline structure and the ab initio data. The vibrational properties of water in Ho-(DBM)3.H2O were investigated by comparison with bulk liquid water. The vibrational motion of water was found to have a characteristic mode originating from stationary rotational motion along the c axis of Ho(III) aqua-tris(dibenzoylmethane). Contrary to expectations, the hydrogen-bond dynamics of water in Ho-(DBM)3.H2O were found to be almost equivalent to those of bulk liquid water except for librational motion. This development route for force-field parameters for CMD and the establishment of water dynamics can advance the understanding of water-coordinated metal complexes with high coordination numbers such as Ho-(DBM)3.H2O.
Sequential bond dissociation energies of (Th(CO)x)+,x = 1-6: Quantum computational studies alternative approach. The capabilities of mass-spectrometry in the determination of molecule geometry
Authors: iakubov Adel
Published: April 2023

The calculation problem of bond-dissociation energy BDE((CO)x-1Th+-CO), x = 1-6 was solved using the fundamental law of nature determining the dependence of chemical bond dissociation energy on its length. The recommended experimental values from literature are as follows bond dissociation energies BDE(Th+-CO)= 0.940.06 eV, BDE((CO)Th+-CO)=1.050.09 eV, BDE((CO)2Th+-CO)=1.090.05 eV, BDE((CO)3Th+-CO)=0.820.07 eV, BDE((CO)4Th+-CO)=0.630.05 eV, BDE((CO)5Th+-CO)=0.700.05 eV. The theoretical data calculated in this article are 0.934 eV, 1.056 eV, 1.082 eV, 0.82 eV, 0.634 eV, 0.708 eV correspondingly which is in good agreement with the literature. For the first time it was shown that experimental values of bond-dissociation energies, obtained with mass-spectrometry, can be successfully utilized in the calculations of the geometrical properties of molecules. The carried out calculations for thorium hexacarbonyl cation Th(CO)6+ determine its structure as tetragonal bipyramid. The found bond length values r((CO)x-1 Th+-CO) are 2.414 A and 2.444 A for equatorial and axial bonds correspondingly.
Total organic halogen (TOX) in treated wastewaters: Method development and comparison with target analysis
Authors: Verwold Chad , Tremblay Chris , Patron Miriam , Kimura Susana Y.
Published: April 2023

Wastewater effluents are complex mixtures that may potentially contain thousands of compounds that are not well removed from conventional wastewater treatment. There are more than 350,000 chemicals registered for production or use that can potentially end up in the environment. Quantification of emerging contaminants by target analysis has been extensively applied however, these methods are often limited by the availability of analytical standards and resources. The total organic halogen (TOX) method is a comprehensive evaluation of the total halogen content in water including emerging halogenated contaminants and disinfection by-products. In this study, an analytical method was developed to simultaneously quantify TOX as total organic fluorine (TOF), total organic chlorine (TOCl), total organic bromine (TOBr), and total organic iodine (TOI). Halophenol recovery experiments were performed in secondary wastewater effluents for TOF, TOCl, TOBr, and TOI with recoveries between 61-105%. Also, nine halogenated contaminants were spiked into ultrapure water with recoveries between 19-107%. The TOX method was used to evaluate four secondary wastewater effluents prior to disinfection across 2 cities in Alberta, Canada. It was observed that TOF, TOCl, and TOBr ranged from 4.9 - 10.5 µg/L, 67.5 - 80.0 µg/L, and 5.0 – 9.0 µg/L, respectively whereas TOI was only detected in two samples at 1.8 and 6.1 µg/L. A sample was analyzed for 196 emerging contaminants to characterize and identify TOX in wastewater for the first time. Target analysis with liquid chromatography tandem mass spectrometry only identified 1.5% of TOX which underlines the severe limitations of target analysis in wastewater samples. These results highlight the applicability of the TOX method in wastewater analysis.
Malachite Green Dye Adsorption from Aqueous Solution using a Ni/Al Layered Double Hydroxide-Graphene Oxide Composite Material
Authors: Amri Amri , Lesbani Aldes , Mohadi Risfidian
Published: April 2023

Ni/Al layered double hydroxide and Ni/Al-graphene oxide composite materials were created using the coprecipitation method. The materials were successfully synthesized and prepared using XRD, FT-IR, and BET studies. The optimal pH as a result of malachite green dye adsorption is pH 4. The kinetics models of all materials follow the pseudo second order model. After being composited with graphene oxide, the maximum adsorption capacity of Ni/Al layered double hydroxide increased from 99.010 to 111.111 mg/g. All materials’ isotherm models adhere to the Langmuir isotherm model. The adsorption process was endothermic and spontaneous. The Ni/Al-graphene oxide composite material has a more stable structure than the Ni/Al layered double hydroxide. The regeneration procedure was repeated five times, and the Ni/Al-graphene oxide composite material did not show a significant decrease until the fifth cycle, when it dropped from 97.561 to 77.046%, however the Ni/Al layered double hydroxide material dropped rapidly from 85.00 to 5.667%.
A Bootstrap-Aggregating in Random Forest Model for Classification of Corn Plant Diseases and Pests
Authors: Resti Yulia , Irsan Chandra , Latif Jeremy Firdaus , Yani Irsyadi , Dewi Novi Rustiana
Published: April 2023

Control of diseases and pests of maize plants is a significant challenge to ensure global food security, self-sufficiency, and sustainable agriculture. Classification or early detection of diseases and pests of corn plants is intended to assist the control process. Random forest is a classification model in tree-based statistical learning in making decisions. This approach is an ensemble method that generates many decision trees and makes classification decisions based on the majority of trees selecting the same class. However, tree-based methods are often unstable when small changes or disturbances exist in the learning data. Such instability can produce significant variances and affect model performance. This study classifies diseases and pests of the corn plant using a random forest method based on bootstrap-aggregating. It fits multiple models of a single random forest, then combines the predictions from all models and determines the final result using majority voting. The results showed that the bootstrap aggregating could improve the classification of diseases and pests of maize using a random forest if the number of trees is optimal.
Facile Fabrication of Layered Double Hydroxide-Lignin for Efficient Adsorption of Malachite Green
Authors: Palapa Neza Rahayu , Ahmad Nur , Wijaya Alfan , Zahara Zaqiya Artha
Published: April 2023

Preparation of layered double hydroxide-lignin (lignin-Zn/Al) carried out by coprecipitation method. The FTIR spectra of lignin-Zn/Al displayed at 3448, 2939, 1620, 1381, 1118, 1041, and 601 cm−1. The characteristic peaks are located at 10.1°, 19.1°, 20.1°, 29.4°, 33.9°, and 60.4°. The lignin-Zn/Al nitrogen adsorption-desorption isotherm showed a Type-IV curve, indicating that it had a mesoporous structure. The H3 kind of hysteresis loop also provides evidence for the presence of mesopores within the lignin-Zn/Al complex. Lignin-Zn/Al, lignin, and Zn/Al had pHpzc values of 6.09, 3.01, and 6.09, respectively. Lignin-Zn/Al, lignin, and Zn/Al are positively charged when the pH of the solution is less than pHpzc, and they are negatively charged when the pH of the solution is more than pHpzc. The Langmuir and pseudo-second-order model best represented the MG adsorption onto all adsorbents. The lignin-Zn/Al, lignin, and Zn/Al were shown to have maximum Langmuir adsorption capacities of 83.034, 78.740, and 36.364 mg/g, respectively. Zn/Al adsorption capacity increased 2.28 times after being composited with lignin.