Chantal Barwig, Ruchira Colaco, Alina‐Sophie Koch
et al.
Miniaturized bistable actuators are of notable relevance for applications in microfluidics or the manipulation of delicate objects. Many applications require actuators to be multistable, meaning that they can hold specific positions without continuous energy input. However, reversibly controllable soft actuators, especially those based on thermoresponsive materials, typically lack this capability. To overcome this challenge, bistable soft microactuators fabricated by two‐photon polymerization at micrometer precision are demonstrate here, allowing for arbitrary 3D shapes. The bistability is given by material composition, that is, poly(N‐isopropylacrylamide) (pNIPAM) and a light‐responsive azobenzene compound. The incorporation of an azobenzene into pNIPAM photoresin enables the modification of its lower critical solution temperature (LCST) through the (E)–(Z)‐isomerization, allowing for two states: a swollen and shrunken state. Hereby, actuation, in terms of shrinking and swelling, is controlled by photoswitching, allowing for the actuation of Azo_pNIPAM microactuators within a constant ambient temperature regime. Moreover, the pNIPAM moiety also allows thermal actuation when it contains either isomer, ((E) or (Z)), when the ambient temperature exceeds the LCST. Temperature and light changes are applied to characterize the bistable nature of the microactuators and an application of those bistable microactuators in a lab‐on‐a‐chip device is shown.
Computer engineering. Computer hardware, Control engineering systems. Automatic machinery (General)
G. Quintana-Lacaci, M. Agúndez, L. Velilla-Prieto
et al.
High expansion velocity carbon stars (HVCs) are a rare class of evolved stars whose circumstellar envelopes (CSEs) combine C-rich chemistry with unusually high expansion velocities typical of O-rich massive evolved stars. AFGL2233 has been proposed as a high-mass evolved object that exhausted hot-bottom burning. Studying its chemistry is essential to understand the nature and evolution of these objects. We characterize the chemical composition and isotopic ratios of the CSE of AFGL2233 and investigate chemical peculiarities, including the presence of N- and O-bearing species in a C-rich environment. We carried out a complete line survey at 3 mm and 1 mm using the IRAM 30m telescope, complemented by Herschel/HIFI FIR observations and interferometric maps of SiO, C2H, and HCN. Molecular emission was analyzed using rotational diagrams and radiative transfer modeling under the LVG approximation. Column densities and fractional abundances were derived for more than 30 molecular species, including isotopologues, and compared with other evolved stars. The Gaia DR3 distance of 1.236 kpc implies a luminosity of ~2 Lsun, consistent with an initial mass of 4.5-9 Msun. The molecular inventory confirms C-rich chemistry but reveals unusually high abundances of NH3, H2O, and SiN. The isotopic ratios vary among species, with 12C/13C ranging from 7 to 55. The C2H/C4H ratio is abnormally high compared with C-rich AGB stars. The presence of SiN and high NH3 may indicate N-enrichment or the influence of a companion. AFGL2233 is likely a high-mass AGB or super-AGB star with a complex evolutionary history involving nucleosynthesis, shocks, and possible binary interaction.
The James Webb Space Telescope (JWST) offers exceptional spectral resolution and wavelength coverage, which are essential for studying the coldest brown dwarfs, particularly Y dwarfs. These objects are at the cold end of the sub-stellar sequence and exhibit atmospheric phenomena such as cloud formation, chemical disequilibrium, and radiative-convective coupling. We examine a curated sample of 22 late-T to Y dwarfs through Bayesian atmospheric retrieval (nested sampling) and supervised machine learning (random forests). Bayesian model comparison indicates that cloud-free models are generally favored for the hottest objects in the sample (T6-T8). Conversely, later-type dwarfs exhibit varying preferences, with both gray-cloud and cloud-free models providing comparable fits. The atmospheric parameters retrieved are consistent across the applied methodologies. Evidence of vertical mixing and disequilibrium chemistry is found in several objects; notably, the Y1 dwarf WISEPAJ1541-22 favors a gray cloud model and shows elevated abundances of both CO and CO2 compared to equilibrium chemistry calculations. As anticipated, the abundances of H2O, CH4, and NH3 increase with decreasing effective temperature over the T-Y sequence.
Dmitry S. Golubev, Reza G. Shirazi, Vladimir V. Rybkin
et al.
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of a very small active space of only two orbitals and on modeling the electronic excitations in the remaining orbitals by a set of qubits or, equivalently, by a set of oscillators. This approach is inspired by the Random Phase Approximation (RPA), in which the excitations of electron gas are described by bosonic degrees of freedom. As a result, the Hamiltonian of the molecule is reduced to that of a system-bath model. The "system" part of the Hamiltonian describes the two molecular orbitals -- the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) -- which are populated by two electrons. Two qubits are sufficient to encode the Hamiltonian of such a system. The "bath" consists of oscillators or, equivalently, of two level systems with each of them corresponding to an electron excitation from a doubly occupied orbital below the Fermi level to an empty orbital above the Fermi level. We hope that this mapping can inspire new approaches and algorithms aimed at calculating excitation energies of molecules on near term quantum computers.
Yumechris Amekan, Kelly R. Redeker, James P.J. Chong
The functional analysis of complex microbiomes is hindered by their cellular heterogeneity and dynamic interactions. Conventional approaches often lack the resolution to resolve the metabolic activity of individual cells in situ. Recent advances in chemical biology have introduced powerful tools—such as bioorthogonal chemistry, stable isotope probing (SIP), and single-cell phenotyping—that enable non-destructive, high-resolution profiling of microbial activity across diverse ecosystems. These techniques bridge the gap between genotype and phenotype by targeting translational and metabolic functions in live cells, including uncultured or low-abundance taxa. This review outlines the principles, applications, and current limitations of these tools, including challenges in probe biocompatibility, throughput, and spectral or isotopic data analysis. We highlight recent innovations, including BONCAT-FACS integration, automated SIP platforms, and microfluidic Raman-activated cell sorting (RACS), which enhance analytical scalability. Emphasis is placed on the integration of chemical biology tools with multi-omics workflows to generate causal insights into microbial function. By addressing key technical and analytical barriers, these tools promise to expand our capacity to monitor and manipulate microbiomes for applications in ecology, biotechnology, and health. Their continued development will be critical for unlocking the functional potential of microbial communities across environmental and engineered systems.
Mona A. Kamel, Hoda M. Marzouk, Adel M. Michael
et al.
Abstract Effective management of hypertension typically involves multiple medications. This underscores the pharmaceutical industry’s demand for simple, cost-effective, and environmentally sustainable analytical methods capable of handling complex, multicomponent formulations. This study’s primary goal was to compare and validate univariate and multivariate spectrophotometric techniques for analyzing fixed-dose antihypertensive formulations of Telmisartan (TEL), Chlorthalidone (CHT), and Amlodipine (AML). Successive Ratio Subtraction paired with Constant Multiplication (SRS-CM) and Successive Derivative Subtraction paired with Constant Multiplication (SDS-CM) were the developed univariate methods. The cited drugs were successfully quantified at their respective maxima: 295.7 nm for TEL, 275.0 nm for CHT, and 359.5 nm for AML. On the other hand, the SDS-CM method enabled their determination using first-derivative spectra, with TEL identified at P282.5–313 nm, CHT at 287.0 nm, and AML at P231-246 nm. Also, Interval-Partial Least Squares (iPLS) and Genetic Algorithm-Partial Least Squares (GA-PLS) were applied as multivariate techniques. In contrast to full-spectrum modeling alone, the results showed that adding variable selection techniques greatly improved the model’s performance. Following ICH guidelines, the proposed techniques were used to quantify the cited medications in tablets. The validity of the results was confirmed by statistical comparison with the reported method. The study was further expanded to assess the content uniformity of the dosage units in compliance with USP. Three environmental complementary assessment tools were employed: the Analytical Greenness Metric (AGREE), the Blue Applicability Grade Index (BAGI) and White Analytical Chemistry (RGB12). This study also aligns with several UN Sustainable Development Goals (UN-SDGs), emphasizing commitment to green pharmaceutical research. Sustainability was verified using the NQS index, confirming the method’s compliance with responsible analytical practices.
Hussam Gharib, Mohamed Bassam Hayek, Ahmad Shathel Omar Dakkak
et al.
A clinically significant number of patients suffer from delayed-onset post-traumatic stress disorder (delayed-onset PTSD), where symptoms appear at least six months after the traumatic event. This case report describes the combined use of pharmacotherapy with cognitive‒behavioral therapy (CBT) and Narrative Exposure Therapy (NET) to treat symptoms of delayed-onset PTSD in a young Syrian girl who experienced recurring flashbacks of repeated sexual abuse that began several years prior. The death of her brother, the COVID-19 pandemic, and a subsequent earthquake in Aleppo-Syria at 2023 triggered memories of prolonged physical abuse, that were not contextually related. The patient coped with these distressing memories and unwanted thoughts through behavioral avoidance. She received treatment through psychiatric clinic sessions, and WhatsApp communication (due to confidentiality concerns), combining pharmacological therapy with psychological support. The treatment included cognitive restructuring, narrative exposure, and identifying triggers, leading to the reprocessing of trauma-related memories. Her PTSD symptoms reached a non-observable stage of PTSD, even when she was confronted with thoughts or contextual situations.
Juste Baranauskaite, Sedef Sefer, Augusta Zevzikoviene
et al.
Enoxolon is widely recognized for its pharmacological potential, exhibiting antioxidant, anti-inflammatory, anticancer, and antiviral properties. <b>Objectives</b>: This study aimed to develop an enhanced formulation of enoxolone-loaded microsponges as a novel drug delivery system. A design of experiments (DoE) approach was employed for the optimization process. <b>Methods</b>: The microsponges were produced using the <i>quasi</i>-emulsion technique. The selected formulation was evaluated for yield, particle size, and entrapment efficiency. Furthermore, the microsponges were incorporated into a 1% MC solution matrix, and in vitro release studies were performed to assess their drug delivery performance. <b>Results</b>: The optimal formulation was determined through the DoE methodology, which involved varying the concentrations of methylcellulose (MC) (0.55–1.87%, <i>w</i>/<i>w</i>), polyvinyl alcohol (PVA) (0.5–1%, <i>w</i>/<i>w</i>), and Tween 80 (TW80) (1.5–2.5%, <i>w</i>/<i>w</i>). The results showed a particle size of 142.8 ± 10.02 µm and an entrapment efficiency of 80.3 ± 1.99%. When comparing the optimized microsponge formulation to pure enoxolon, a 1.29 times higher release rate was observed (<i>p</i> ≤ 0.05). <b>Conclusions</b>: Following optimizationand physicochemical characterization studies were conducted to further assess the formulation. These findings suggest that microsponge-based delivery systems hold considerable potential as an alternative platform for the topical treatment of chronic periodontitis.
Yuta Yahagi, Kiichi Obuchi, Fumihiko Kosaka
et al.
Simulation-to-Real (Sim2Real) transfer learning, the machine learning technique that efficiently solves a real-world task by leveraging knowledge from computational data, has received increasing attention in materials science as a promising solution to the scarcity of experimental data. We proposed an efficient transfer learning scheme from first-principles calculations to experiments based on the chemistry-informed domain transformation, that integrates the heterogeneous source and target domains by harnessing the underlying physics and chemistry. The proposed method maps the computational data from the simulation space (source domain) into the space of experimental data (target domain). During this process, these qualitatively different domains are efficiently integrated by a couple of prior knowledge of chemistry, (1) the statistical ensemble, and (2) the relationship between source and target quantities. As a proof-of-concept, we predict the catalyst activity for the reverse water-gas shift reaction by using the abundant first-principles data in addition to the experimental data. Through the demonstration, we confirmed that the transfer learning model exhibits positive transfer in accuracy and data efficiency. In particular, a significantly high accuracy was achieved despite using a few (less than ten) target data in domain transformation, whose accuracy is one order of magnitude smaller than that of a full scratch model trained with over 100 target data. This result indicates that the proposed method leverages the high prediction performance with few target data, which helps to save the number of trials in real laboratories.
Clemens Giuliani, Jannes Nys, Rocco Martinazzo
et al.
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized non-orthogonal determinants can achieve energy accuracies comparable to the state of the art. This is obtained by introducing an optimization method that leverages the quadratic dependence of the variational energy on the orbitals of each determinant, enabling an exact iterative optimization, and uses an efficient tensor-contraction algorithm to evaluate the effective Hamiltonian with a computational cost that scales as the fourth power of the number of basis functions. We benchmark the accuracy of the proposed method with exact full-configuration interaction results where available, and we achieve lower variational energies than coupled cluster (CCSD(T)) for several molecules in the double-zeta basis.
Amal A. El-Masry, Ahmed Emad F. Abbas, Yomna A. Salem
Abstract Developing analytical techniques that align with green and sustainable chemistry principles is crucial in today's scientific landscape. This work introduces two innovative approaches for the simultaneous quantification of indacaterol (IND) and mometasone (MOM), a recently approved combination therapy for chronic obstructive pulmonary disease. These methods—rapid isocratic ion pair chromatography (IPC) and UV–visible spectrophotometry—demonstrate improved environmental sustainability, cost-effectiveness, and versatility compared to existing techniques. The optimized 4-min IPC method achieved excellent resolution (retention times 2.18 ± 0.1 min for IND and 3.95 ± 0.1 min for MOM), peak symmetry, and sensitivity. It utilizes a low-cost ion pair mobile phase of acetonitrile and acidified water containing 0.025% sodium dodecyl sulfate (50:50% v/v), making it suitable for laboratories with standard chromatographic instruments. The spectrophotometric approach offers two procedures: first derivative and ratio derivative methods. These serve as simplified, low-cost alternatives for resource-limited laboratories without access to advanced instruments. Both techniques feature simplified protocols that minimize extraction and fractionation steps. Comprehensive validation confirmed outstanding accuracy (98–102%) and precision (%2 <). Sustainability assessments using ComplexGAPI, AGREE, carbon footprint, BAGI, and RGB12 tools demonstrated enhanced environmental performance compared to existing methods. The IPC and spectrophotometry methods achieved greenness scores of 0.81 and 0.85, respectively, surpassing the 0.63–0.67 range of reported techniques. Additionally, they showed lower carbon footprints of 0.035 and 0.022 kg CO2 equivalent emissions per sample, compared to 0.079–0.092 kg for conventional procedures. The application of novel "blueness" and "whiteness" concepts using BAGI and RGB12 algorithms further confirmed superior sustainability, with scores of 87.5 & 90 for blueness and 88.1 & 89.8 for whiteness. Successfully applied to quantify IND and MOM in combined capsules, this work provides a model for eco-friendly pharmaceutical analysis that maintains high analytical reliability while improving sustainability metrics.
AMR occurs when bacteria, viruses, fungi, and parasites no longer respond to antimicrobial medicines, including antibiotics, antivirals, antifungals, and antiparasitics [...]
Rene Kuriakose, Achuthan Nair, Malak S. Bamigdad
et al.
Background:
The occlusal scheme is a crucial factor in the success and patient satisfaction of implant-supported overdentures. Different occlusal schemes, such as balanced, lingualized, and monoplane occlusion, can influence the functional and biomechanical outcomes.
Materials and Methods:
A randomized controlled trial was conducted with 60 edentulous patients who received mandibular implant-supported overdentures. The patients were divided into three groups based on the occlusal scheme: Group A (balanced occlusion), Group B (lingualized occlusion), and Group C (monoplane occlusion), with 20 patients in each group. All patients received two implants in the mandibular canine regions. The overdentures were fabricated and adjusted according to the assigned occlusal scheme. Clinical assessments, including bite force measurement and masticatory efficiency, were performed at baseline, 3 months, and 6 months post-insertion. Patient satisfaction was evaluated using a validated questionnaire.
Results:
At 6 months, Group A (balanced occlusion) exhibited the highest mean bite force (200 N ± 20), followed by Group B (lingualized occlusion) with 180 N ± 15, and Group C (monoplane occlusion) with 160 N ± 10. Masticatory efficiency was significantly higher in Group A (80% ± 5) compared to Group B (75% ± 4) and Group C (70% ± 3). Patient satisfaction scores were highest in Group A (9.0 ± 0.5), followed by Group B (8.5 ± 0.4) and Group C (8.0 ± 0.3). There were statistically significant differences between the groups in terms of bite force, masticatory efficiency, and patient satisfaction (P < 0.05).
Conclusion:
Balanced occlusion provided superior functional outcomes and higher patient satisfaction for implant-supported overdentures compared to lingualized and monoplane occlusion schemes.
Eric R. Willis, Drew A. Christianson, Robin T. Garrod
We present a chemical kinetics model of the solid-phase chemical evolution of a comet, beginning with a long period of cold-storage in the Oort Cloud, followed by five orbits that bring the comet close to the Sun. The chemical model is based on an earlier treatment that considered only the cold-storage phase, and which was based on the interstellar ice chemical kinetics model MAGICKAL. The comet is treated as 25 chemically distinct layers. Updates to the previous model includes: (i) Time- and depth-dependent temperature profiles according to heliocentric distance; (ii) a rigorous treatment of back-diffusion for species capable of diffusing through the bulk-ice layers; (iii) adoption of recent improvements in the kinetic treatment of nondiffusive chemical reaction rates. Starting from an initially simple ice composition, interstellar UV photons drive a rapid chemistry in the upper micron of material, but diminished by absorption of the UV by the dust component. Galactic cosmic rays (GCRs) drive a much slower chemistry in the deeper ices over the long cold-storage period down to 10 m. The first solar approach drives off the upper layers of ice material via thermal desorption and/or dissociation, bringing closer to the surface the deeper material that previously underwent long-term processing by GCRs. Subsequent orbits are more uniform in their chemical behavior. Loss of molecular material leads to concentration of the dust in the upper layers. Substantial quantities of complex organic molecules are formed in the upper 10 m during the cold storage phase, with some of this material released during solar approach; however, their abundances with respect to water appear too low to account for the observed gas-phase values for comet Hale-Bopp, indicating that the majority of complex molecular material observed, at least in comet Hale-Bopp, is an inheritance of primordial material.
Francesco Verdelli, Yu-Chen Wei, Kripa Joseph
et al.
Vibrational strong coupling can modify chemical reaction pathways in unconventional ways. Thus far, Fabry-Perot cavities formed by pairs of facing mirrors have been mostly utilized to achieve vibrational strong coupling. In this study, we demonstrate the application of plasmonic microparticle arrays defining non-local metasurfaces that can sustain surface lattice resonances as a novel tool to enable chemical reactions under vibrational strong coupling. We show that the solvolysis kinetics of \textit{para}-nitrophenyl acetate can be accelerated by a factor of 2.7 by strong coupling to the carbonyl bond of the solvent and the solute with a surface lattice resonance. Our work introduces a new platform to investigate and control polaritonic chemical reactions. In contrast to Fabry-Perot cavities, metasurfaces define open optical cavities with single surfaces, which removes alignment hurdles, facilitating polaritonic chemistry across large areas.
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g functions using Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree-Fock Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of two orders of magnitude with respect to the multi-threaded CPU Hartree-Fock code of PySCF, and performance comparable to other GPU-accelerated quantum chemical packages including GAMESS and QUICK on a single NVIDIA A100 GPU.
Pierre-Henri Blard, Marie Protin, Jean-Louis Tison
et al.
We present new data from the debris-rich basal ice layers of the NEEM ice core (NW Greenland). Using mineralogical observations, SEM imagery, geochemical data from silicates (meteoric 10Be, εNd, 87Sr/86Sr) and organic material (C/N, δ13C), we characterize the source material, succession of previous glaciations and deglaciations and the paleoecological conditions during ice-free episodes. Meteoric 10Be data and grain features indicate that the ice sheet interacted with paleosols and eroded fresh bedrock, leading to mixing in these debris-rich ice layers. Our analysis also identifies four successive stages in NW Greenland: (1) initial preglacial conditions, (2) glacial advance 1, (3) glacial retreat and interglacial conditions and (4) glacial advance 2 (current ice-sheet development). C/N and δ13C data suggest that deglacial environments favored the development of tundra and taiga ecosystems. These two successive glacial fluctuations observed at NEEM are consistent with those identified from the Camp Century core basal sediments over the last 3 Ma. Further inland, GRIP and GISP2 summit sites have remained glaciated more continuously than the western margin, with less intense ice-substratum interactions than those observed at NEEM.
Mankind has always tried to achieve his desires by relying on occult sciences and the conquest of superior powers. This science has gone through a long history without any beginning date and no historical period has been excluded from it, because phenomena such as eclipses, comets, earthquakes, epidemics, wars, unfair taxes, etc. have always existed, and all have caused personal concern and insecurity. While human beings were defenseless against natural and unnatural factors, diseases, etc., occult sciences came to help mankind as a transcendental force, and with the help of amulets, spells, medical magic utensils, etc., brought him peace and security. The large number of written sources related to occult sciences is proof of this claim. Due to the connection of these sciences, especially talismans with images, some of these written sources are illustrated, because in order to practice talismans and enchantment, drawing pictures was also necessary.Daqa’iq al-Haqa’iq (Degrees of Truths); is one of these illustrated manuscripts which its paintings have not yet been examined. The images in this version are so valuable because they provide us with extensive information on the beliefs of Muslim elders in Minor Asia during the Seljuk period. The combination of occult sciences such as talisman, conjuring planets, chemistry, and astrology has influenced the formation of this book. This version was illustrated in Anatolia by al-Nasiri (Nasir al-Din Muhammad b. Ibrahim b. 'Abd Allah al-Rammal al-Mu'azzim al Sa'ati al-Haykali), extant in a Persian copy dated A.H. 10 Ramadan 670 and Shawwal 671. This manuscript was presented to Kay Khusraw III, one of the last Rum Seljuk rulers, when he was a child. This manuscript can be divided into three main parts. Its three treatises deal with astrology, angelology (study of angels), talismans, and magic, and emphasize prognostication. Its treatises have 51 paintings painted by the scribe.The first part of the book, which has no name, can be divided into two parts. The first part is related to talismans, the titles of which include revealing the secrets of the twenty-eight mansion of the moon, and the main text includes departures to summon the clients, including the names of God, the names of angels, verses from the Qur'an, tribal letters, and magic squares. The paintings in the version include images such as crabs and the moon, dragons, snakes, rams, etc., which have been depicted in order to summon the clients of life and achieve different desires. The second part deals with the rules of astronomy and it is determined what works are best to do in each month.This research seeks to study the concept of a painting that shows a man riding a bird in iconological way. As we know, iconology has three basic stages that can reveal the apparent and hidden semantic layers of patterns. The main question raised in this research is: What is the reason for using the painting of a man riding a bird in this book based on the iconology approach? This painting is based on what beliefs? And are these beliefs of Iranian origin? Where can we find the origin of this painting? The importance and necessity of examining the images in this version are due to their contribution to extend previous knowledge of the beliefs of the predecessors and the illustration of occult sciences in the seventh century. To answer this question with the iconological method, after describing the role of the man riding the bird and studying the text of the book, written sources with illustrations that have a similar theme have been collected to help us understand the reason of using this painting and its hidden roots. The above mentioned process led to the interpretation of the image of a man riding a bird.The most important result of the descriptive-analytical research is that the reason of using this painting is related to Indian cosmological concepts. Iran and India have had close historical ties over time. Over the millions of years, the country has had many cultural exchanges in language, religion, art, culture, food, and other traditions. This painting can be considered as one of these cultural exchanges, which must have been inspired by the goose (Hamsa) vahana (vehicle) of Brahma, the god of Jupiter, or Garuda, the vahana of Vishnu which is associated with Mercury.