keyword
https://read.qxmd.com/read/38531965/on-topological-indices-and-entropy-measures-of-beryllonitrene-network-via-logarithmic-regression-model
#21
JOURNAL ARTICLE
Guofeng Yu, Muhammad Kamran Siddiqui, Mazhar Hussain, Nazir Hussain, Zohaib Saddique, Fikre Bogale Petros
Chemical graph theory, a subfield of graph theory, is used to investigate chemical substances and their characteristics. Chemical graph analysis sheds light on the connection, symmetry, and reactivity of molecules. It supports chemical property prediction, research of molecular reactions, drug development, and understanding of molecular networks. A crucial part of computational chemistry is chemical graph theory, which helps researchers analyze and manipulate chemical structures using graph algorithms and mathematical models...
March 26, 2024: Scientific Reports
https://read.qxmd.com/read/38531828/first-principles-models-of-polymorphism-of-pharmaceuticals-maximizing-the-accuracy-to-cost-ratio
#22
JOURNAL ARTICLE
Jan Ludík, Veronika Kostková, Štefan Kocian, Petr Touš, Vojtěch Štejfa, Ctirad Červinka
Accuracy and sophistication of in silico models of structure, internal dynamics, and cohesion of molecular materials at finite temperatures increase over time. Applicability limits of ab initio polymorph ranking that would be feasible at reasonable costs currently represent crystals of moderately sized molecules (less than 20 nonhydrogen atoms) and simple unit cells (containing rather only one symmetry-irreducible molecule). Extending the applicability range of the underlying first-principles methods to larger systems with a real-life significance, and enabling to perform such computations in a high-throughput regime represent additional challenges to be tackled in computational chemistry...
March 26, 2024: Journal of Chemical Theory and Computation
https://read.qxmd.com/read/38531788/rare-but-still-there-a-scoping-review-on-endometriosis-associated-ovarian-cancer
#23
JOURNAL ARTICLE
Karl Livori, Jean Calleja-Agius
Endometriosis is a medical condition affecting at least up to 10% of women of reproductive age. This condition occurs when ectopic endometrial glands and stroma implant outside the uterus and there are several theories regarding the underlying origins of the disease. Endometriosis is one of the major causes of severe dysmenorrhoea, chronic pelvic pain and infertility. While endometriosis is generally a non-malignant condition, it rarely may transform into an invasive cancer, and increase the risk for epithelial ovarian cancer, notably endometrioid or clear cell ovarian cancer...
March 2024: Discovery Medicine
https://read.qxmd.com/read/38531706/determinants-of-behavioral-intentions-to-use-e-pharmacy-service-insights-from-tam-theory-and-the-moderating-influence-of-technological-literacy
#24
JOURNAL ARTICLE
Brendan Chukwuemeka Ezeudoka, Mingyue Fan
BACKGROUND: The growing significance of E-Pharmacy services in healthcare necessitates investigating the factors influencing users' behavioral intentions on these platforms. Comprehending these variables is imperative to maximize service provision, elevate customer satisfaction, and ultimately elevate healthcare accessibility and results. OBJECTIVE(S): The main goal of this study is to explore the factors that shape consumers' inclination to use E-Pharmacy services, focusing on the framework provided by the Technology Acceptance Model...
March 22, 2024: Research in Social & Administrative Pharmacy: RSAP
https://read.qxmd.com/read/38531367/a-fitness-landscape-instability-governs-the-morphological-diversity-of-tip-growing-cells
#25
JOURNAL ARTICLE
Maxim E Ohairwe, Branka D Živanović, Enrique R Rojas
Cellular morphology affects many aspects of cellular and organismal physiology. This makes it challenging to dissect the evolutionary basis for specific morphologies since various cellular functions may exert competing selective pressures on this trait, and the influence of these pressures will depend on the specific mechanisms of morphogenesis. In this light, we combined experiment and theory to investigate the complex basis for morphological diversity among tip-growing cells from across the tree of life. We discovered that an instability in the widespread mechanism of "inflationary" tip growth leads directly to a bifurcation in the common fitness landscape of tip-growing cells, which imposes a strict global constraint on their morphologies...
March 19, 2024: Cell Reports
https://read.qxmd.com/read/38531268/development-and-validation-of-the-safe-socially-ascribed-intersectional-identities-for-equity-questionnaire
#26
REVIEW
Eun-Young Lee, Lee Airton, Eun Jung, Heejun Lim, Amy Latimer-Cheung, Courtney Szto, Mary Louise Adams, Guy Faulkner, Leah Ferguson, Danielle Peers, Susan Phillips, Kyoung June Yi
Traditional questionnaires do not capture the complexity of how people are viewed by others and grouped into categories on the basis of what is inferred (or not) about them. This is critical in applying an intersectionality framework in research because people are negatively impacted because of "who they are" but also based on "how others see them." The purpose of this project was to develop and validate a questionnaire, grounded in intersectionality theory and a nuanced understanding of social position, that can be applied in large-scale, population-based surveys and studies...
March 25, 2024: Acta Psychologica
https://read.qxmd.com/read/38530869/toward-post-hartree-fock-accuracy-for-protein-ligand-affinities-using-the-molecules-in-molecules-fragmentation-based-method
#27
JOURNAL ARTICLE
Ankur K Gupta, Sarah Maier, Bishnu Thapa, Krishnan Raghavachari
The complexity and size of large molecular systems, such as protein-ligand complexes, pose computational challenges for accurate post-Hartree-Fock calculations. This study delivers a thorough benchmarking of the Molecules-in-Molecules (MIM) method, presenting a clear and accessible strategy for layer/theory selections in post-Hartree-Fock computations on substantial molecular systems, notably protein-ligand complexes. An approach is articulated, enabling augmented computational efficiency by strategically canceling out common subsystem energy terms between complexes and proteins within the supermolecular equation...
March 26, 2024: Journal of Chemical Theory and Computation
https://read.qxmd.com/read/38530865/solvation-shifts-the-band-edge-position-of-colloidal-quantum-dots-by-nearly-1-ev
#28
JOURNAL ARTICLE
Yan B Vogel, Le Nhan Pham, Maarten Stam, Reinout F Ubbink, Michelle L Coote, Arjan J Houtepen
The optoelectronic properties of colloidal quantum dots (cQDs) depend critically on the absolute energy of the conduction and valence band edges. It is well known these band-edge energies are sensitive to the ligands on the cQD surface, but it is much less clear how they depend on other experimental conditions, like solvation. Here, we experimentally determine the band-edge positions of thin films of PbS and ZnO cQDs via spectroelectrochemical measurements. To achieve this, we first carefully evaluate and optimize the electrochemical injection of electrons and holes into PbS cQDs...
March 26, 2024: Journal of the American Chemical Society
https://read.qxmd.com/read/38530724/orthogonal-subspace-representation-generative-adversarial-networks
#29
JOURNAL ARTICLE
Hongxiang Jiang, Xiaoyan Luo, Jihao Yin, Huazhu Fu, Fuxiang Wang
Disentanglement learning aims to separate explanatory factors of variation so that different attributes of the data can be well characterized and isolated, which promotes efficient inference for downstream tasks. Mainstream disentanglement approaches based on generative adversarial networks (GANs) learn interpretable data representation. However, most typical GAN-based works lack the discussion of the latent subspace, causing insufficient consideration of the variation of independent factors. Although some recent research analyzes the latent space on pretrained GANs for image editing, they do not emphasize learning representation directly from the subspace perspective...
March 26, 2024: IEEE Transactions on Neural Networks and Learning Systems
https://read.qxmd.com/read/38530592/a-complementary-learning-systems-model-of-how-sleep-moderates-retrieval-practice-effects
#30
REVIEW
Xiaonan L Liu, Charan Ranganath, Randall C O'Reilly
While many theories assume that sleep is critical in stabilizing and strengthening memories, our recent behavioral study (Liu & Ranganath, 2021, Psychonomic Bulletin & Review, 28[6], 2035-2044) suggests that sleep does not simply stabilize memories. Instead, it plays a more complex role, integrating information across two temporally distinct learning episodes. In the current study, we simulated the results of Liu and Ranganath (2021) using our biologically plausible computational model, TEACH, developed based on the complementary learning systems (CLS) framework...
March 26, 2024: Psychonomic Bulletin & Review
https://read.qxmd.com/read/38530582/novel-method-of-measurement-of-in-vitro-drug-uptake-in-oatp1b3-overexpressing-cells-in-the-presence-of-dextran
#31
JOURNAL ARTICLE
Anna Kowal-Chwast, Ewelina Gabor-Worwa, Nilesh Gaud, Dawid Gogola, Agnieszka Piątek, Adrian Zarębski, Peter Littlewood, Marek Smoluch, Krzysztof Brzózka, Kamil Kuś
BACKGROUND: In predictions about hepatic clearance (CLH ), a number of studies explored the role of albumin and transporters in drug uptake by liver cells, challenging the traditional free-drug theory. It was proposed that liver uptake can occur for transporter substrate compounds not only from the drug's unbound form but also directly from the drug-albumin complex, a phenomenon known as uptake facilitated by albumin. In contrast to albumin, dextran does not exhibit binding properties for compounds...
March 26, 2024: Pharmacological Reports: PR
https://read.qxmd.com/read/38530217/mono-ortho-beryllated-carbodiphosphoranes-%C3%A2-synthesis-structure-bonding-and-reactivity
#32
JOURNAL ARTICLE
Magnus Richard Buchner, Lukas K Kreuzer, Lewis R Thomas-Hargreaves, Matthias Müller, Sergei I Ivlev, Gernot Frenking, Sudip Pan
The reaction of organoberyllium compounds with hexaphenylcarbodiphosphorane yields mono-ortho-beryllated complexes, which feature a double dative Be=C bond. The bonding situation in these compounds together with a simple carbodiphosphorane and an N-heterocyclic carbene adduct was analysed with energy decomposition analysis in combination with natural orbital for chemical valence as well as with quantum theory of atoms-in-molecules. Furthermore, the driving forces accountable for mono-ortho-beryllation were elucidated along with the reactivity of the Be=C bond...
March 26, 2024: Chemistry: a European Journal
https://read.qxmd.com/read/38530136/understanding-the-interaction-of-uranyl-cation-with-two-c-pivot-tripodal-amides-synthesis-complexation-microcalorimetry-and-dft-studies
#33
JOURNAL ARTICLE
Seraj A Ansari, Prasanta K Mohapatra, Musharaf Ali Sk, Richard J M Egberink, Jurriaan Huskens, Willem Verboom
Complexation of uranyl ions with two structurally related C -pivotal tripodal amides with varying spacer lengths, synthesized for the first time, was studied by optical spectroscopy. In the tripodal amides, the coordination was through the carbonyl O atoms where the carbonyl groups were away from the central C- atom by three spacer atoms ( L I ) and four spacer atoms ( L II ), respectively. Increasing the spacer atoms going from L I to L II favors the complexation with the linear uranyl cations and results in stronger complex formation...
March 26, 2024: Inorganic Chemistry
https://read.qxmd.com/read/38530089/photocatalytic-hydrogen-production-with-a-molecular-cobalt-complex-in-alkaline-aqueous-solutions
#34
JOURNAL ARTICLE
Ping Wang, Nghia Le, John Daniel McCool, Bruno Donnadieu, Alexander N Erickson, Charles Edwin Webster, Xuan Zhao
The thermodynamic favorability of an alkaline solution for the oxidation of water suggests the need for developing hydrogen evolution reaction (HER) catalysts that can function in basic aqueous solutions so that both of the half reactions in overall water splitting can occur in mutually compatible solutions. Although photocatalytic HERs have been reported mostly in acidic solutions and a few at basic pHs in mixed organic aqueous solutions, visible-light driven HER catalyzed by molecular metal complexes in purely alkaline aqueous solutions remains largely unexplored...
March 26, 2024: Journal of the American Chemical Society
https://read.qxmd.com/read/38529848/risky-business-medical-students-feedback-seeking-behaviours-a-mixed-methods-study
#35
JOURNAL ARTICLE
Muirne Spooner, Ciarán Reinhardt, Fiona Boland, Samuel McConkey, Teresa Pawlikowska
There are differing views on how learners' feedback-seeking behaviours (FSB) develop during training. With globalisation has come medical student migration and programme internationalisation. Western-derived educational practices may prove challenging for diverse learner populations. Exploring undergraduate activity using a model of FSB may give insight into how FSB evolves and the influence of situational factors, such as nationality and site of study. Our findings seek to inform medical school processes that support feedback literacy...
December 31, 2024: Medical Education Online
https://read.qxmd.com/read/38528936/shape-programming-in-hyperelasticity-through-differential-growth
#36
JOURNAL ARTICLE
Rogelio Ortigosa-Martínez, Jesús Martínez-Frutos, Carlos Mora-Corral, Pablo Pedregal, Francisco Periago
This paper is concerned with the growth-driven shape-programming problem, which involves determining a growth tensor that can produce a deformation on a hyperelastic body reaching a given target shape. We consider the two cases of globally compatible growth, where the growth tensor is a deformation gradient over the undeformed domain, and the incompatible one, which discards such hypothesis. We formulate the problem within the framework of optimal control theory in hyperelasticity. The Hausdorff distance is used to quantify dissimilarities between shapes; the complexity of the actuation is incorporated in the cost functional as well...
2024: Applied Mathematics and Optimization
https://read.qxmd.com/read/38528513/care-complexity-perceptions-of-complexity-and-preferences-for-interprofessional-collaboration-an-analysis-of-relationships-and-social-networks-in-paediatrics
#37
JOURNAL ARTICLE
Lisa-Maria van Klaveren, Vincent Geukers, Rien de Vos
BACKGROUND: In the context of increasingly intricate healthcare systems, professionals are compelled to collaborate within dynamically changing interprofessional teams. Moreover, they must adapt these collaborative processes to effectively and efficiently manage the evolving complexity of care needs. It remains unclear how professionals determine care complexity and relate this complexity to their preferences for interprofessional collaboration (IPC). This study investigated the relationships between care complexity, professionals' perceived complexity and IPC preferences, and examined the variation in individual and team characteristics of IPC-practices across different levels of complexity in paediatric care...
March 25, 2024: BMC Medical Education
https://read.qxmd.com/read/38528393/visualizing-noncovalent-interactions-and-property-prediction-of-submicron-sized-charge-transfer-crystals-from-ab-initio-determined-structures
#38
JOURNAL ARTICLE
Zhong-Peng Lv, Divya Srivastava, Kevin Conley, Tero-Petri Ruoko, Hongyi Xu, Molly Lightowler, Xiaodan Hong, Xiaoqi Cui, Zhehao Huang, Taimin Yang, Hai-Ying Wang, Antti J Karttunen, Lennart Bergström
The charge-transfer (CT) interactions between organic compounds are reflected in the (opto)electronic properties. Determining and visualizing crystal structures of CT complexes are essential for the design of functional materials with desirable properties. Complexes of pyranine (PYR), methyl viologen (MV), and their derivatives are the most studied water-based CT complexes. Nevertheless, very few crystal structures of CT complexes have been reported so far. In this study, the structures of two PYRs-MVs CT crystals and a map of the noncovalent interactions using 3D electron diffraction (3DED) are reported...
March 25, 2024: Small Methods
https://read.qxmd.com/read/38528247/can-you-tell-people-s-cognitive-ability-level-from-their-response-patterns-in-questionnaires
#39
JOURNAL ARTICLE
Stefan Schneider, Raymond Hernandez, Doerte U Junghaenel, Haomiao Jin, Pey-Jiuan Lee, Hongxin Gao, Danny Maupin, Bart Orriens, Erik Meijer, Arthur A Stone
Questionnaires are ever present in survey research. In this study, we examined whether an indirect indicator of general cognitive ability could be developed based on response patterns in questionnaires. We drew on two established phenomena characterizing connections between cognitive ability and people's performance on basic cognitive tasks, and examined whether they apply to questionnaires responses. (1) The worst performance rule (WPR) states that people's worst performance on multiple sequential tasks is more indicative of their cognitive ability than their average or best performance...
March 25, 2024: Behavior Research Methods
https://read.qxmd.com/read/38528108/quantum-interference-enhances-the-performance-of-single-molecule-transistors
#40
JOURNAL ARTICLE
Zhixin Chen, Iain M Grace, Steffen L Woltering, Lina Chen, Alex Gee, Jonathan Baugh, G Andrew D Briggs, Lapo Bogani, Jan A Mol, Colin J Lambert, Harry L Anderson, James O Thomas
Quantum effects in nanoscale electronic devices promise to lead to new types of functionality not achievable using classical electronic components. However, quantum behaviour also presents an unresolved challenge facing electronics at the few-nanometre scale: resistive channels start leaking owing to quantum tunnelling. This affects the performance of nanoscale transistors, with direct source-drain tunnelling degrading switching ratios and subthreshold swings, and ultimately limiting operating frequency due to increased static power dissipation...
March 25, 2024: Nature Nanotechnology
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