bluuebunny/crossref_metadata_2025 huggingface dataset:
De los enamorados, son los menos los casados. La expresión de la voluntad personal de los jóvenes en las relaciones prenupciales de Antiguo Régimen
Authors: Paoletti Ávila Elena Xiomara
Published: March 2021

El presente trabajo tiene por objeto el estudio de los jóvenes como protagonistas de la emergencia de la voluntad personal y acciones individualistas en prácticas en torno al noviazgo y acceso al matrimonio en el siglo XVIII. A través de tratados de familia, manuales de confesores, legislación de la época y pleitos eclesiásticos, analizamos el conflicto social y moral que deviene de la expresión de la voluntad personal de los jóvenes hijos de familia y la actuación de los poderes político y religioso contra esas pulsaciones individualistas. Sin embargo, la cada vez mayor importancia del consentimiento personal en lo religioso y lo legal amparará la generalización de acciones individualistas, transformando los modos de vida sobre los que se expandirá la armadura ideológica, institucional y costumbres del liberalismo.
Las hospederías en el litoral del reino de Granada: Los mesones de Motril en el Catastro de Ensenada
Authors: Ruiz Álvarez Raúl
Published: March 2021

En este trabajo hemos realizado un mapa de las hospederías del litoral del reino de Granada, desde Estepona hasta Vera, partiendo de los datos que nos aporta el Catastro del marqués de la Ensenada.  Históricamente, el comercio por el litoral se ha realizado por mar, lo que no significa que no existiese una red de caminos y veredas, si bien este aspecto no ha recibido especial atención hasta el momento. Esta investigación no solo nos ha permitido recabar datos de interés sobre la localización y la propiedad de estos servicios para comprender su papel en el conjunto del reino de Granada, sino que además, hemos estudiado pormenorizadamente los mesones de Motril, indagando en las actas capitulares del concejo o en la documentación del Archivo Histórico de la Nobleza, entre otros, cuestiones sobre su estructura, el capital fiscal de sus propietarios, la legislación local o las personas que ejercían el oficio de mesoneros y sus familias.
¿Termina o se transforma? Un siglo de secularización y religamiento del Cerro de los Ángeles a El Rocío
Authors: Navarro de la Fuente Santiago
Published: March 2021

En el año 2019 se han celebrado, con escasa diferencia temporal, pero con muy diferentes magnitudes institucionales y populares, sendos centenarios de cierta relevancia para el catolicismo español contemporáneo. Estas efemérides nos han ofrecido una ocasión para reflexionar sobre los cambios y continuidades habidos en el comportamiento religioso de los españoles en la centuria que media entre el 30 de mayo de 1919 en que Alfonso XIII consagró España al Sagrado Corazón de Jesús y el 8 de junio de 2019 en que se cumplieron cien años de la coronación canónica de la imagen de la Virgen del Rocío, patrona de Almonte. Al hacerlo, nos proponemos aplicar, mediante el análisis historiográfico de estos casos concretos, la idoneidad de algunos conceptos propios de la sociología para el estudio de la historia cultural de la religión.
La trascendencia del linaje: los embajadores de la república de Venecia en Madrid durante el reinado de Felipe IV (1621-1665)
Authors: Quiles Albero David
Published: March 2021

En el presente ensayo pretendemos ahondar en el origen y carrera política de los embajadores venecianos en la corte española durante el reinado de Felipe IV, así como delimitar qué elementos fueron esenciales de cara a su elección como legados de la Serenissima. Con vistas a ello, es preciso señalar que, en lo tocante a los procesos electorales, la ley veneciana era sumamente estricta, buscando limitar la presencia de miembros de una misma casa en las distintas embajadas o mermar en las votaciones el peso de las relaciones no institucionales, las cuales eran consideradas corrupción. Antes bien, en las próximas páginas trataremos de poner de manifiesto la ineficacia de estos mecanismos a la hora de minimizar la influencia de los intereses personales y familiares de cara a la obtención de tan importantes cargos de representación.
Comunicación, guerra y diplomacia. Las relaciones de los rebeldes españoles y el exilio siciliano en las guerras de Napoleón, 1808-1814
Authors: De la Cruz Pérez Pablo
Published: March 2021

Las relaciones diplomáticas entre el Reino de España y el Reino de Nápoles sufren durante la segunda mitad del siglo xviii un profundo desgaste a causa de las disputas europeas. Las contradicciones de intereses acaban por romper las relaciones de dos Cortes hermanas durante la Revolución Francesa, pero ante la invasión napoleónica de Nápoles en 1806 y España en 1808, los defensores de la casa de Borbón vuelven a encontrarse junto a Inglaterra en su guerra contra Francia.
Juventud y destino: Ilustración, modelos y estereotipos en torno al matrimonio a través de la mirada de Goya (1750-1830)
Authors: Vega Gómez Carlos
Published: March 2021

La cuestión del matrimonio en la etapa de la juventud es determinante ya que marca el final de un proceso de educación y formación social y cultural encaminada a la perpetuación de unos valores y estrategias familiares. A través de la iconografía podemos acercarnos a las prácticas sociales durante el periodo de transición del Antiguo Régimen a la sociedad liberal y de esta manera realizar un contraste con los discursos, lo que nos permitirá atender a la transformación social de un periodo tan complejo como el analizado. De esta manera, nos acercamos a la juventud y la edad, no como etapa biológica de la vida, si no como construcción social y cultural.
Cambios sociodemográficos durante la Guerra Civil española en el municipio de Benagalbón. Un análisis de fuentes primarias
Authors: Gómez Villegas Inmaculada , García España Francisco
Published: March 2021

La Guerra Civil tuvo un intenso impacto sobre el conjunto de la sociedad española y afectó a aspectos profundos de la vida cotidiana de la población general. En el presente artículo se describen los cambios socio demográficos que se produjeron durante el transcurso de la Guerra Civil en el municipio de Benagalbón (Málaga), mediante triangulación y comparación de los datos de los padrones municipales de los años 1935 y 1940 con análisis de contenido de fuentes orales locales.

Los resultados muestran que en un municipio de 5.555 habitantes en 1935 se había producido en 1940 un incremento demográfico del 2,9 % con aumento del analfabetismo y del empleo precario y cambios en la estructura de propiedad, acompañado de pérdida del 32,7 % de la población que las fuentes orales relacionan con la huida masiva hacia Almería en 1937, ante el avance de las tropas rebeldes.
Una aproximación a la vida de una mujer de la alta sociedad del siglo XVII. Francisca Fernández de Merodio
Authors: Gomez Oreña Mercedes
Published: March 2021

En este trabajo hemos plasmado la vida de Francisca Antonia Fernández de Merodio, una mujer de la alta sociedad del siglo XVII, esposa de un banquero y embajador, cuyo papel en su matrimonio se circunscribirá a ser madre y anfitriona doméstica para facilitar los intereses financieros y diplomáticos de su marido. La riqueza y opulencia desplegada en su mundo cotidiano contrastará con su religiosidad, a la que se asirá con mayor ímpetu cuando fallezcan prematuramente sus hijos en la más tierna infancia y cuando el único que sobreviva ingrese en la Compañía de Jesús, lo que marcará también su actitud ante la muerte.
РОЗВИТОК ПРОСТОРОВОГО МИСЛЕННЯ УЧНІВ НА УРОКАХ КРЕСЛЕННЯ ЗАСОБАМИ ЦИФРОВИХ ТЕХНОЛОГІЙ
Authors: Нищак Іван , Гавриш Тетяна , Улич Андрій
Published: March 2021

У статті досліджено шляхи і засоби цілеспрямованого розвитку просторового мислення учнів в умовах комп’ютерно-орієнтованого навчання креслення. Досліджено сутність та значення просторового мислення для всебічного розвитку особистості. З’ясовано можливості цифрових технологій (ЦТ) як засобу розвитку просторового мислення учнів на уроках креслення. Встановлено, що найбільш доцільним для розвитку просторового мислення учнів є використання комп’ютерних програмних засобів імітаційно-моделюючого типу.
ФІЛОСОФСЬКІ ПРИНЦИПИ ПРОФЕСІЙНОЇ ПІДГОТОВКИ МАЙБУТНЬОГО ВЧИТЕЛЯ ПОЧАТКОВИХ КЛАСІВ
Authors: Василиків Іван
Published: March 2021

У статті досліджуються наукові підходи до структурування методологічного аналізу педагогічної діяльності. Використання дефініції “ідентичність” у різних наукових сферах дає можливість створювати, диференціювати, систематизувати нові поняття та категорії. Особлива увага надавалася співвідносним категоріям, які органічно поєднанні між собою, дають уявлення про закономірності та інтегративний зв’язок між ними, який виявляється у процесі пізнання. Шляхом онтологічного аналізу діалектичних законів і категорій визначено загальні методологічні принципи (засадничі ідеї, що формуються у процесі пізнання): конкретності, історизму, науковості, діалектичності.
ЕКОЛОГІЗАЦІЯ ОСВІТИ ЯК КЛЮЧОВА ТЕНДЕНЦІЯ СТАЛОГО РОЗВИТКУ СУСПІЛЬСТВА
Authors: Стецула Надія
Published: March 2021

У статті проаналізовано екологізацію освіти як соціальну й педагогічну проблему. Оцінено нормативно-правові документи державного регулювання реалізації Міжнародних екологічних стратегій та програм. Встановлено, що екологізація освіти передбачає формування системних, комплексних, інтегрованих екологічних знань з питань охорони довкілля, екологічної етики з метою досягнення сталого розвитку суспільства, а також навичок їх застосування на практиці. Схарактеризовано основні складові змісту екологічної освіти.
МУЗИЧНА ОСВІТА В ЗАГАЛЬНООСВІТНІХ ЗАКЛАДАХ ЗАПОРІЗЬКОГО КРАЮ (КІНЕЦЬ ХІХ – ПОЧАТОК ХХ СТ.)
Authors: Мітлицька Вікторія
Published: March 2021

У статті проаналізовано становлення музичної освіти у Бердянському, Мелітопольському й Олександрівському повітах, що відповідають нинішньому уявленню про Запорізький край. Виокремлено один із освітніх сегментів регіону – загальноосвітні заклади, що становили вагому складову сукупного музично-освітнього “продукту”. Виявлено особливості музичної освіти в цих закладах. Встановлено аналогію певних типів концертів за участю учнів з концертами у столичних містах. Зроблено висновок про домінування у музично-освітньому процесі повітових середніх шкіл хорової форми з епізодичним вкрапленням інструментально-виконавської форми.
ФОРМУВАННЯ ОСОБИСТОСТІ ШКОЛЯРА В ЦИФРОВУ ЕПОХУ: МОЖЛИВОСТІ ТА ВИКЛИКИ
Authors: Власій Олеся
Published: March 2021

Стаття присвячена проблемі формування особистості школяра за умов розвитку цифрових технологій. Авторка проаналізувала останні дослідження та публікації з проблеми формування особистості за умов цифровізції освіти, а також документи Європейського Союзу, резолюції Генеральної Асамблеї ООН тощо. Цифрові технології пропонують нові можливості для доповнення, збагачення і трансформації освіти. Інформаційно-комунікаційні технології є ключовим інструментом для сприяння рівного й всеохопного доступу до освіти, подолання розривів у навчанні, відкриття нових перспектив для вчителів та їхньої професії, підвищення якості та змісту навчання, а також удосконалення системи управління освітою. Схарактризовано виклики і ризики, перед якими опинилася сьогодні класична освіта. Зроблено висновок, що виклики цифрової епохи значною мірою спричиняють переосмислення форм, засобів та методів навчання. Інертність класичної освіти спричинила появу нових форм освіти – неформальної та інформальної. Розглянуто можливі ризики розвитку особистості в різних контекстах цифрових трансформацій.
ПЕДАГОГІЧНІ УМОВИ ФОРМУВАННЯ ПРОФЕСІЙНО-ЗНАЧУЩИХ ЯКОСТЕЙ МАЙБУТНІХ МЕНЕДЖЕРІВ ОСВІТИ
Authors: Полещук Лілія
Published: March 2021

Стаття присвячена аналізу педагогічних умов, що впливають на формування професійно-значущих якостей менеджерів освіти. Проаналізовано поняття “педагогічна умова” з позиції філософії, психології та педагогіки. Схарактеризовано класифікаційні групи педагогічних умов. Уточнено поняття “педагогічні умови”, котрі розглядаються як сукупність причин, обставин, будь-яких об’єктів, що впливають на функціонування і розвиток будь-якого об’єкта (педагогічної системи, цілісного педагогічного процесу). Встановлено, що процес формування професійно-значущих якостей майбутніх менеджерів освіти може бути продуктивним за умови проєктування та впровадження комплексу педагогічних умов.
CУТЬ ПОНЯТТЯ “ЗДОРОВ’ЯОРІЄНТОВАНИЙ СВІТОГЛЯД”, СТРУКТУРА ТА ФУНКЦІЇ
Authors: Матвійчук Ольга
Published: March 2021

У статті розкрито значення здоров’я як найважливішого фактору для успішної соціалізації людини з позиції медико-гігієнічного, фізкультурно-оздоровчого, еколого-оздоровчого підходів та безпеки життєдіяльності людини з системою свідомого і відповідального відношення до особистої безпеки. Визначено суть поняття “здоров’яорієнтований світогляд”. Висвітлено основні структурні компоненти здоров’яорієнтованого світогляду – система знань, поглядів, сенсів, ідеалів, мотивації, переконань, способів діяльності, ціннісного ставлення, прагнення до постійного самовдосконалення, поведінки, які визначають культуру здоров’я людини.
ДО ПИТАННЯ ПРОФЕСІЙНОЇ ПІДГОТОВКИ МАЙБУТНІХ ФАХІВЦІВ З ПУБЛІЧНОГО УПРАВЛІННЯ У ПЕДАГОГІЧНИХ ЗАКЛАДАХ ВИЩОЇ ОСВІТИ
Authors: Павленко Дмитро
Published: March 2021

Здійснено методологічне обґрунтування розроблення моделі організації освітнього процесу професійної підготовки майбутніх фахівців з публічного управління зі встановленням відповідності імплементації освітньо-наукових систем закладів вищої освіти України міжнародним інституційним об’єднанням з публічного управління шляхом оцінювання рівня сформованості їх професійної компетентності (низький, середній, достатній та високий) на основі розроблених критеріїв (когнітивно-функціональний, раціонально-менеджерський, ноосферно-квалітологічний) дo початку та після проведення експерименту.
Derecho a la información y protección de datos personales en el neoconstitucionalismo iberoamericano
Authors: De la Garza Montemayor Daniel Javier , Leal Espinoza Jose Luis
Published: March 2021

El derecho a la información es uno de los derechos fundamentales consagrados enla Declaración Universal de los Derechos Humanos. En el mundo contemporáneo, en laera de la información, el acceso a ella se facilita como nunca en la historia, debido a quees posible transmitir datos de voz, texto y video en tiempo real. A pesar de la brechadigital que persiste en la región iberoamericana, es posible argumentar que esta se ha idocerrando de manera paulatina en los últimos años. La digitalización de la interacción social,la educación y los servicios públicos y privados se han convertido en una realidad tangible,con una enorme repercusión económica, social y política. Pero, también, los datos personales se encuentran, como nunca en la historia, expuestos a ser utilizados con fines ajenosal consentimiento del usuario. En el presente artículo buscaremos describir algunas de lasposibilidades y retos del derecho a la información y la protección a los datos personales.Igualmente, estudiaremos la manera en que ambos derechos deben ser protegidos porel constitucionalismo iberoamericano. El Estado mexicano no ha sido pionero en AméricaLatina en protección de datos personales, ni existen en su territorio garantías lo suficientemente efectivas para disuadir a los traficantes de datos que todos los días manipulany comercializan con ellos. No obstante, se han realizado los primeros intentos para transitar hacia un régimen más transparente, en el que el derecho de acceso a la informaciónpública sea un peldaño para fortalecer el tan debilitado Estado democrático de derecho.
Multiple meningiomas arising within the same hemisphere associated with Li-Fraumeni syndrome
Authors: Hong Christopher S. , Erson-Omay E. Zeynep , Moliterno Jennifer
Published: March 2021

Background:

While meningiomas are some of the most common intracranial tumors, the presence of multiple ones at the time of presentation is rare and can most commonly be observed in patients with well-described syndromes (i.e., neurofibromatosis type 2) or those with prior cranial radiation history. In others, however, the pathophysiology remains unclear.

Case Description:

A 49-year-old female with no significant personal or familial oncologic medical history presented with a generalized seizure and was found to have ten meningiomas arising within the right hemisphere. She underwent a two-staged resection of all tumors, with pathology revealing the World Health Organization Grade I meningioma. Whole-exome sequencing revealed somaticNF2mutations and heterozygous deletion of chromosome 22 overlapping withNF2, and analysis of the germline uncovered mutations ofTP53, rendering a diagnosis of Li-Fraumeni Syndrome.

Conclusions:

This case represents a novel presentation of multiple meningiomas in a patient with newly diagnosed Li-Fraumeni syndrome, suggesting meningioma may be considered as part of this tumor-predisposed patient population.
Ventriculostomy supply cart decreases time-to-external ventricular drain placement in the emergency department
Authors: Chang Henry , Silva Michael , Giner Alexander , Diaz Yvonne , Sosa Marie Ann , Knudsen Grace , Mahavadi Anil K. , Ellis June , Cameron Arlene , Núñez Carlos Andrei Quirós , Wynter Millicent A. , O’Phelan Kristine , Komotar Ricardo J. , Cajigas Iahn
Published: March 2021

Background:

Minimizing time-to-external ventricular drain (EVD) placement in the emergency department (ED) is critical. We sought to understand factors affecting time-to-EVD placement through a quality improvement initiative.

Methods:

The use of process mapping, root cause analyses, and interviews with staff revealed decentralized supply storage as a major contributor to delays in EVD placement. We developed an EVD “crash cart” as a potential solution to this problem. Time-to-EVD placement was tracked prospectively using time stamps in the electronic medical record (EMR); precart control patients were reviewed retrospectively.

Results:

The final cohorts consisted of 33 precart and 18 postcart cases. The mean time-to-EVD in the precart group was 99.09 min compared to 71.88 min in the postcart group (two-tailed t-test, P = 0.023). Median time-to-EVD was 92 min in the precart group compared to 64 min in the postcart group (rank sum test, P = 0.0165). Postcart patients trended toward improved outcomes with lower modified Rankin score scores at 1 year, but this did not reach statistical significance (two-tailed t-test, P = 0.177).

Conclusion:

An EVD “crash cart” is a simple intervention that can significantly reduce time-to-EVD placement and may improve outcomes in patients requiring an EVD.
Emergent carotid artery stenting for cervical internal carotid artery injury during carotid endarterectomy: A case report
Authors: Takahashi Toshihide , Ikeda Go , Igarashi Haruki , Konishi Takahiro , Araki Kota , Hara Kei , Akimoto Ken , Miyamoto Satoshi , Shiigai Masanari , Uemura Kazuya , Ishikawa Eiichi , Matsumaru Yuji
Published: March 2021

Background:

Carotid endarterectomy (CEA) has been the standard preventive procedure for cerebral infarction due to cervical internal carotid artery stenosis, and internal shunt insertion during CEA is widely accepted. However, troubleshooting knowledge is essential because potentially life-threatening complications can occur. Herein, we report a case of cervical internal carotid artery injury caused by the insertion of a shunt device during CEA.

Case Description:

A 78-year-old man with a history of hypertension, diabetes, and hyperuricemia developed temporary left hemiplegia. A former physician had diagnosed the patient with a transient cerebral ischemic attack. The patient’s medical history was significant for the right internal carotid artery stenosis, which was severe due to a vulnerable plaque. We performed CEA to remove the plaque; however, there was active bleeding in the distal carotid artery of the cervical region after we removed the shunt tube. Hemostasis was achieved through compression using a cotton piece. Intraoperative digital subtraction angiography (DSA) revealed severe stenosis at the internal carotid artery distal to the injury site due to hematoma compression. The patient underwent urgent carotid artery stenting and had two carotid artery stents superimposed on the injury site. On DSA, extravascular pooling of contrast media decreased on postoperative day (POD) 1 and then disappeared on POD 14. The patient was discharged home without sequela on POD 21.

Conclusion:

In the case of cervical internal carotid artery injury during CEA, hemostasis can be achieved by superimposing a carotid artery stent on the injury site, which is considered an acceptable troubleshooting technique.
Effectiveness Of Covid-19 Pandemic Management Distance Education Program
Authors: MIDIK Özlem , TERZİ Özlem , ARSLAN Hatice Nilden , TEMOÇİN Fatih , AKER Servet , TANRIVERDİ Yeliz , KARABEKİROĞLU Aytül , ÇALIŞKAN Fatih , DÜNDAR Cihad , SÜNTER A.tevfik , BARIŞ Sancar , BİLGE S. Sırrı , GÜNGÖR Levent , CAN Okan , BAYRAM Ayşenur , BAYRAMBAŞ Fatma
Published: March 2021

Aim: The current research aims to share the effectiveness of the distance education program designed for interns during COVID-19 pandemic.Methods: It is a program evaluation study in a single group pretest-posttest experimental research design. The Paired Samples T-Test, Independent Sample t test, McNemar's test was used. The effect size was calculated by Cohen analysis. Quantitative and qualitative data were interpreted together for the discussion of effectiveness.Results: The level of satisfaction of students with program was 7.8±1.6 points out of 10 (median:8). The average of pretest and posttest scores respectively referred to 16,6±2,9 (Median:17; Min-max:3-23) and 20,6±3,2 (Median:21; Min-max:10-26). As a measure of effect size the value of Cohen's d was found to be 1.13. At the end of the program, the opinion of the students regarding the success of Turkey and WHO in fighting against virus became clear and showed an increase (p=,000). Also, the number of students, blaming the pilgrims who had visited Saudi Arabia for their faith for the substantial spread of COVID-19, has increased (p=,000).Conclusions: The program is effective considering the quality of its features and the size of its effect. This study can be accepted as a confirmation that effective learning can be realized in limited conditions without any success pressure when the learner needs it.
Editorial Note
Authors: Cleve R.
Published: March 2021

quantum information science
Optimal holonomic quantum gates
Authors: Niskanen A.O. , Nakahara M. , Salomaa M.M.
Published: March 2021

We study the construction of holonomy loops numerically in a realization-independent model of holonomic quantum computation. The aim is twofold. First, we present our technique of finding the suitable loop in the control manifold for any one-qubit and two-qubit unitary gates. Second, we develop the formalism further and add a penalty term for the length of the loop, thereby aiming to minimize the execution time for the quantum computation. Our method provides a general means by which holonomy loops can be realized in an experimental setup. Since holonomic quantum computation is adiabatic, optimizing with respect to the length of the loop may prove crucial.
Both Toffoli and Controlled-NOT need little help to universal quantum computing
Authors: Shi Y-Y
Published: March 2021

What additional gates are needed for a set of classical universal gates to do universal quantum computation? We prove that any single-qubit real gate suffices, except those that preserve the computational basis. The Gottesman-Knill Theorem implies that any quantum circuit involving only the Controlled-NOT and Hadamard gates can be efficiently simulated by a classical circuit. In contrast, we prove that Controlled-NOT plus any single-qubit real gate that does not preserve the computational basis and is not Hadamard (or its like) are universal for quantum computing. Previously only a generic gate, namely a rotation by an angle incommensurate with \pi, is known to be sufficient in both problems, if only one single-qubit gate is added.
On “An Introduction to Quantum Computing Algorithms” by A.O. Pittenger, “Quantum Computing” by M. Hirvensalo, and "Classical and Quantum Computation” by A. Yu. Kitaev, A. Shen, and M.N. Vyalyi
Authors: de Wolf R.
Published: March 2021

Book Review
Asymptotic entanglement capacity of the Ising and anisotropic Heisenberg interactions
Authors: Childs A.M. , Leung D.W. , Verstrarte F. , Vidal G.
Published: March 2021

We calculate the asymptotic entanglement capacity of the Ising interaction \sigma_z\otimes\sigma_z, the anisotropic Heisenberg interaction \sigma_x\otimes\sigma_x + \sigma_y\otimes\sigma_y, and more generally, any two-qubit Hamiltonian with canonical form K = \mu_x \sigma_x\otimes \sigma_x + \mu_y \sigma_y \otimes \sigma_y. We also describe an entanglement assisted classical communication protocol using the Hamiltonian K with rate equal to the asymptotic entanglement capacity.
On “Statistical Structure of Quantum Theory” by A.S. Holevo
Authors: Fuchs C.
Published: March 2021

Book Review
Circuit for Shor's algorithm using 2n+3 qubits
Authors: Beauregard S.
Published: March 2021

We try to minimize the number of qubits needed to factor an integer of n bits using Shor's algorithm on a quantum computer. We introduce a circuit which uses 2n+3 qubits and O(n^3 lg(n)) elementary quantum gates in a depth of O(n^3) to implement the factorization algorithm. The circuit is computable in polynomial time on a classical computer and is completely general as it does not rely on any property of the number to be factored.
Maximal p-norms of entanglement breaking channels
Authors: King C.
Published: March 2021

It shown that when one of the components of a product channel is entanglement breaking, the output state with maximal p-norm is always a product state. This result complements Shor's theorem that both minimal entropy and Holevo capacity are additive for entanglement breaking channels. It is also shown how Shor's results can be recovered from the p-norm results by considering their behavior for p close to one.
A matrix realignment method for recognizing entanglement
Authors: Chen K. , Wu L.-A.
Published: March 2021

Motivated by the Kronecker product approximation technique, we have developed a very simple method to assess the inseparability of bipartite quantum systems, which is based on a realigned matrix constructed from the density matrix. For any separable state, the sum of the singular values of the matrix should be less than or equal to $1$. This condition provides a very simple, computable necessary criterion for separability, and shows powerful ability to identify most bound entangled states discussed in the literature. As a byproduct of the criterion, we give an estimate for the degree of entanglement of the quantum state.
Einstein-Podolsky-Rosen correlation seen from moving observers
Authors: Terashima H. , Ueda M.
Published: March 2021

Within the framework of relativistic quantum theory, we consider the Einstein-Podolsky-Rosen (EPR) gedanken-experiment in which measurements of the spin are performed by moving observers. We find that the perfect anti-correlation in the same direction between the EPR pair no longer holds in the observers' frame. This does not imply a breakdown of the non-local correlation. We explicitly show that the observers must measure the spin in appropriately chosen different directions in order to observe the perfect anti-correlation. This fact should be taken into account in utilizing the entangled state in quantum communication by moving observers.
On mixing in continuous-time quantum walks on some circulant graphs
Authors: Ahmadi A. , Belk R. , Tamon C. , Wendler C.
Published: March 2021

Classical random walks on well-behaved graphs are rapidly mixing towards the uniform distribution. Moore and Russell showed that the continuous-time quantum walk on the hypercube is instantaneously uniform mixing. We show that the continuous-time quantum walks on other well-behaved graphs do not exhibit this uniform mixing. We prove that the only graphs amongst balanced complete multipartite graphs that have the instantaneous exactly uniform mixing property are the complete graphs on two, three and four vertices, and the cycle graph on four vertices. Our proof exploits the circulant structure of these graphs. Furthermore, we conjecture that most complete cycles and Cayley graphs of the symmetric group lack this mixing property as well.
Entanglement of individual photon and atomic ensembles
Authors: Guo G.-P. , Guo G.-C.
Published: March 2021

Here we present an experimentally feasible scheme to entangle flying qubit (individual photon with polarization modes) and stationary qubit (atomic ensembles with long-lived collective excitations). This entanglement integrating two different species can act as a critical element for the coherent transfer of quantum information between flying and stationary qubits. The entanglement degree can be also adjusted expediently with linear optics. Furthermore, the present scheme can be modified to generate this entanglement in a way event-ready, with the employment of a pair of entangled photons. And then successful preparation can be unambiguously heralded by coincident between two single-photon detectors. Its application for individual photons quantum memory is also analyzed. The physical requirements of all those preparation and applications processing are moderate, and well fit the present technique.
Precise creation, characterization, and manipulation of single optical qubits
Authors: Peters N. , Altepeter J. , Jeffrey E. , Branning D. , Kwiat P.
Published: March 2021

We present the theoretical basis for and experimental verification of arbitrary single-qubit state generation, using the polarization of photons generated via spontaneous parametric downconversion. Our precision measurement and state reconstruction system has the capability to distinguish over 3 million states, all of which can be reproducibly generated using our state creation apparatus. In order to complete the triumvirate of single qubit control, there must be a way to not only manipulate single qubits after creation and before measurement, but a way to characterize the manipulations themselves. We present a general representation of arbitrary processes, and experimental techniques for generating a variety of single qubit manipulations, including unitary, decohering, and (partially) polarizing operations.
An exact effective two-qubit gate in a chain of three spins
Authors: Yung M.-H. , Leung D.W. , Bose S.
Published: March 2021

We show that an effective two-qubit gate can be obtained from the free evolution of three spins in a chain with nearest neighbor XY coupling, without local manipulations. This gate acts on the two remote spins and leaves the mediating spin unchanged. It can be used to perfectly transfer an arbitrary quantum state from the first spin to the last spin or to simultaneously communicate one classical bit in each direction. One ebit can be generated in half of the time for state transfer. For longer spin chains, we present methods to create or transfer entanglement between the two end spins in half of the time required for quantum state transfer, given tunable coupling strength and local magnetic field. We also examine imperfect state transfer through a homogeneous XY chain.
Entanglement concentration of individual photon pairs via linear optical logic
Authors: Zhang C.-W.
Published: March 2021

We propose a scheme for concentrating nonmaximally pure and mixed polarization-entangled state of individual photon pairs. The scheme uses only simple linear optical elements and may be feasible within current optical technology.
Erasure versus teleportation scheme of optical CNOT gate
Authors: Wójcik A. , Grudka A.
Published: March 2021

We clarify the connections between the erasure scheme of probabilistic CNOT gate implementation recently proposed by Pittman, Jacobs and Franson [Phys. Rev. A 64, 062311 (2001)] and quantum teleportation.
Development of electronic document management system in tax authorities
Authors: Bratarchuk T. V. , Milkina I. V.
Published: March 2021

Currently, an electronic document management system has been widely implemented in the practice of tax authorities, which allows you to reduce time and labor costs for processing and preparing documents; to provide operational services to the population; to ensure the availability and openness of information to the public about the activities of tax authorities, as well as services provided by tax authorities; to reduce the cost of interaction between the population and tax authorities. However, despite the automation of office work, a number of unresolved problems remains in the field of document management of tax authorities.

The relevance of this study is that the main problems of the tax authorities are a large number of routine manual operations performed by employees, as well as a large volume of incoming documents that are received by the tax authorities. The creation of documents, as well as their storage, transmission and search for such documents require significant labor, time and financial costs. That is why recently tax inspections have been working on a comprehensive automation of the inspection’s activities by introducing a system for processing and accounting documents, which will allow you after a while to abandon documents and information presented on paper.

The study analyses the electronic document management systems used in the practice of public administration, describes the advantages and disadvantages of each system. The paper also analyses the features of the document management process in the tax authorities. Based on the conducted research, the authors propose the introduction of a modern domestic system built on the “Logic of SED”-platform. This system is aimed at improving the efficiency of work in various areas of joint activity of employees of the organization in terms of automation of project document flow and the possibility of collective work.
Aptamers for Detection and Diagnostics (ADD): Can mobile systems process optical data from aptamer sensors to identify molecules indicating presence of SARS-CoV-2 virus? Should healthcare explore aptamers as drugs for prevention as well as its use as adjuvants with antibodies and vaccines?
Authors: Datta Shoumen
Published: March 2021

Proposed SARS-CoV-2 surveillance tool using a mobile app for non-invasive monitoring of humans and animals. Engineering a biomedical device as a low-cost, non-invasive, detection, and diagnostic platform for surveillance of infections in humans, and animals. The system embraces the IoT “digital by design” metaphor by incorporating elements of connectivity, data sharing and (secure) information arbitrage. Using an array of aptamers to bind viral targets may help in detection, diagnostics, and potentially prevention in case of SARS-CoV-2. The ADD tool may become part of a broader platform approach.
From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.
Authors: Laplaza Rubén , Contreras-García Julia , Fuster Franck , Volatron François , Chaquin Patrick
Published: March 2021

The C-C dissociation energy with respect to geometry frozen fragments (BE) has been calculated for C2H6 as a function of  = H-C-C angles. BE decreases rapidly when  decreases from its equilibrium value to yield the so-called “inverted bonds” for  < 90°; on the contrary BE increaseswhen  increases to yield somehow “superdirect” bonds, following a sigmoidal variation. The central bond in Si2H6, Ge2H6 and N 2H4 as well as the C-H bond in CH3-H behaves similarly. The concept of “invertedness”/”directedness” is generalized to any CC sigma bond in hydrocarbons and characterized by the mean angle value <> of substituents. Using dynamic orbital forces (DOF) as indices, the intrinsic  bond energies are studied as a function of <> for formally single bonds in apanel of 22 molecules. This energy decreases from the strongest “superdirect” bonds in butadiyne, (<> = 180°) or tetrahedrylacetylene to the weakest “inverted bond” in cyclobutene, tetrahedrane, bicyclobutane and [1.1.1]propellane (<> = 60°), according to a sigmoidal variation. The <> parameter appears as a crude, but straightforward and robust, index of strain in cyclic molecules. Sigma bonds in multiple bonds of a panel of 11 molecules have most of time <> values less than 90°and are significantly weaker than standard single bonds. Thus they can be considered as formally inverted or near inverted.
The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
Authors: Mehta Nisha , Fellowes Thomas , WHITE JONATHAN , Goerigk Lars
Published: March 2021

We present the CHAL336 benchmark set—the most comprehensive database for the assessment of chalcogen-bonding (CB) interactions. After careful selection of suitable systems and identification of three high-level reference methods, the set comprises 336 dimers each consisting of up to 49 atoms and covers both σ- and π-hole interactions across four categories: chalcogen-chalcogen, chalcogen-π, chalcogen-halogen, and chalcogen-nitrogen interactions. In a subsequent study of DFT methods, we re-emphasize the need for using proper London dispersion corrections when treating noncovalent interactions. We also point out that the deterioration of results and systematic overestimation of interaction energies for some dispersion-corrected DFT methods does not hint at problems with the chosen dispersion correction, but is a consequence of large density-driven errors. We conclude this work by performing the most detailed DFT benchmark study for CB interactions to date. We assess 109 variations of dispersion-corrected and -uncorrected DFT methods, and carry out a detailed analysis of 80 of them. Double-hybrid functionals are the most reliable approaches for CB interactions, and they should be used whenever computationally feasible. The best three double hybrids are SOS0-PBE0-2-D3(BJ), revDSD-PBEP86-D3(BJ), and B2NCPLYP-D3(BJ). The best hybrids in this study are ωB97M-V, PW6B95-D3(0), and PW6B95-D3(BJ). We do not recommend using the popular B3LYP functional nor the MP2 approach, which have both been frequently used to describe CB interactions in the past. We hope to inspire a change in computational protocols surrounding CB interactions that leads away from the commonly used, popular methods to the more robust and accurate ones recommended herein. We would also like to encourage method developers to use our set for the investigation and reduction of density-driven errors in new density functional approximations.
High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)
Authors: Parida Pratap Kumar , Paul Dipak , Chakravorty Debamitra
Published: March 2021

The over expression of Tumor necrosis factor-α (TNFα) has been implicated in a variety of disease and is classified as a therapeutic target for inflammatory diseases (Crohn disease, psoriasis, psoriatic arthritis, rheumatoid arthritis).Commercially available therapeutics are biologics which are associated with several risks and limitations. Small molecule inhibitors and natural compounds (saponins) were identified by researchers as lead molecules against TNFα, however, they were often associated with high IC50 values which can lead to their failure in clinical trials. This warrants research related to identification of better small molecule inhibitors by screening of large compound libraries. Recent developments have demonstrated power of natural compounds as safe therapeutics, hence, in this work, we have identified TNFα phytochemical inhibitors using high throughput in silico screening approaches of 6000 phytochemicals followed by 200 ns molecular dynamics simulations and relative binding free energy calculations. The work yielded potent hits that bind to TNFα at its dimer interface. The mechanism targeted was inhibition of oligomerization of TNFα upon phytochemical binding to restrict its interaction with TNF-R1 receptor. MD simulation analysis resulted in identification of two phytochemicals that showed stable protein-ligand conformations over time. The two compounds were triterpenoids: Momordicilin and Nimbolin A with relative binding energy- calculated by MM/PBSA to be -190.5 kJ/Mol and -188.03 kJ/Mol respectively. Therefore, through this work it is being suggested that these phytochemicals can be used for further in vitro analysis to confirm their inhibitory action against TNFα or can be used as scaffolds to arrive at better drug candidates.
Wetting Behavior of Zirconia Nanotubes
Authors: Vakamulla Raghu Swathi Naidu , Killian Manuela S
Published: March 2021

In this work, we investigate the wettability of ZrO2 nanotubes (ZrNT) synthesized via electrochemical anodization of Zirconium. The ZrNT surface shows superhydrophilic behavior while the octadecylphosphonic acid (C18H37PO(OH)2) modified surface shows superhydrophobic behavior. We demonstrate that the wetting properties are independent of ZrO2 nanotube geometry and length.
Are GAPT Charges Really Charges?
Authors: Richter Wagner , Duarte Leonardo J. , Bruns Roy E.
Published: March 2021

GAPT has turned into a very popular charge model since it was proposed three decades ago. During this period, several works aiming to compare different partition schemes have included it among their tested models. Nonetheless, GAPT exhibits a set of unique features that prevent it from being directly comparable to "standard" partition schemes. We take this opportunity the explore some of these features, mainly related to the need of evaluating multiple geometries and the dynamic character of GAPT, and show how to obtain the static and dynamic parts of GAPT from any static charge model in the literature. We also present a conceptual evaluation of charge models that aims to explain, at least partially, why GAPT and QTAIM charges are strongly correlated to one another, even though they seem to be constructed under very different frameworks. Not only are they the sole models whose definitions admit direct comparison between theoretical and experimental values, both are deeply ingrained with the response of the electronic density to nuclear displacements.
Kinetic Assessment of the Dry Reforming of Methane over a Solid Solution Ni–La Oxide Catalyst
Authors: Sandoval-Bohorquez Victor Stivenson , Morales-Valencia Edgar M. , Castillo-Araiza Carlos Omar , Ballesteros Rueda Luz Marina , Baldovino Medrano Víctor Gabriel
Published: March 2021

The dry reforming of methane is a promising technology for the abatement of CH4 and CO2. Solid solution Ni–La oxide catalysts are characterized by their long–term stability (100h) when tested at full conversion. The kinetics of dry reforming over this type of catalysts has been studied using both power law and Langmuir–Hinshelwood based approaches. However, these studies typically deal with fitting the net CH4 rate hence disregarding competing and parallel surface processes and the different possible configurations of the active surface. In this work, we synthesized a solid solution Ni–La oxide catalyst and tested six Langmuir–Hinshelwood mechanisms considering both single and dual active sites for assessing the kinetics of dry reforming and the competing reverse water gas shift reaction and investigated the performance of the derived kinetic models. In doing this, it was found that: (1) all the net rates were better fitted by a single–site model that considered that the first C–H bond cleavage in methane occurred over a metal−oxygen pair site; (2) this model predicted the existence of a nearly saturated nickel surface with chemisorbed oxygen adatoms derived from the dissociation of CO2; (3) the dissociation of CO2 can either be an inhibitory or an irrelevant step, and it can also modify the apparent activation energy for CH4 activation. These findings contribute to a better understanding of the dry reforming reaction's kinetics and provide a robust kinetic model for the design and scale–up of the process.
Multicomponent Cyclopolymerization of Alkynes, Isocyanides and Isocyanates Toward Heterocyclic Polymers
Authors: Wang Xiaoheng , Li Baixue , Peng Jianwen , Wang Bingnan , Qin Anjun , Tang Ben Zhong
Published: March 2021

Multicomponent cyclopolymerization (MCCP) based on isocyanides, among the tremendous synthetic methodologies, is a powerful tool for the preparation of functional heterocyclic polymers like poly(maleimide)s (PMDs), which should be further developed. In this work, an atom-economic and catalyst-free MCCP of activated alkynes, diisocyanides and diisocyanates was fully explored. The PMDs with high weight-average molecular weights (Mw up to 29 000) were facilely produced in satisfactory yields (up to 85%). The resultant polymers showed excellent solubility, high thermal stability, and good film-forming ability, and their thin films possessed high refraction indices (RI) in a range of 1.613 to 1.708 at 632.8 nm. Therefore, this work not only supplements the isocyanide-based multicomponent cyclopolymerizations but also enriches the family of polymerization reactions based on triple-bond building blocks.
Molecular Design of Anticancer Drug from Marine Fungi Derivatives
Authors: Cao Duc Tuan , DOAN Thi Mai Huong , PHAM Van Cuong , HOANG Thi Hong Lien , Chae Jung-Woo , YUN Hwi-yeol , NA Min-Kyun , KIM Young-Ho , PHAM Minh Quan , NGUYEN Van Hung
Published: March 2021

Heat shock protein 90 (HSP90) is known as one of the most potential target in cancer therapy. In this context, we have demonstrated that marine fungi derivatives can play as possible inhibitors for preventing the biological activity of HSP90 using a combination of molecular docking and fast pulling of ligand (FPL) simulations. In particular, the computational approaches were validated since compared with the respective experiments. Based on a benchmark on available inhibitors of HsP90, GOLD docking package using ChemPLP scoring function was found to be dominated over both Autodock Vina and Autodock4 in preliminary estimation the ligand binding affinity and binding pose with the Pearson correlation, R=-0.62. Moreover, FPL calculations were also indicated to be a suitable approach to refine docking simulations with a correlation coefficient with the respective experimental data of R=-0.81. Therefore, the binding affinity of marine fungi derivatives to Hsp90 was evaluated. Docking and FPL calculations suggested that five compounds including 23, 40, 46, 48, and 52 are as highly potential inhibitors for HSP90. The obtained results probably enhance the cancer therapy.
A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy
Authors: Jiménez-Grávalos Fernando , Suárez Dimas
Published: March 2021

Basing on the Interacting Quantum Atoms approach, we present herein a conceptual and theoretical framework of short-range electrostatic interactions, whose accurate description is still a challenging problem in molecular modeling. For all the non-covalent complexes in the S66 database, the fragment-based and atomic decomposition of the electrostatic binding energies is performed using both the charge density of the dimers and the unrelaxed densities of the monomers. This energy decomposition together with dispersion corrections gives rise to a pairwise approximation to the total binding energy. It also provides energetic descriptors at varying distance that directly address the atomic and molecular electrostatic interactions as described by point-charge or multipole-based potentials. Additionally, we propose a consistent definition of the charge penetration energy within quantum chemical topology, which is mainly characterized in terms of the intramolecular electrostatic energy. Finally, we discuss some practical implications of our results for the design and validation of electrostatic potentials.
A Small Organic Catalyst Based on Benzothiadiazole for Electrocatalytic Hydrogen Production
Authors: Axelsson Martin , Marchiori Cleber F. N. , Huang Ping , Araujo C. Moyses , Tian Haining
Published: March 2021

A small organic molecule 2,1,3-benzothiadiazole-4, 7-dicarbonitrile (BTDN) has been tested as electrocatalyst for hydrogen production. The catalyst shows a hydrogen production faradaic efficiency of 82% in presence of salicylic acid. Some of reaction mediators are identified and characterized by using various spectroscopic methods and density functional theory (DFT) based calculations.